5RU3

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161696

External Resource: Annotation

Domain Annotation: SCOP/SCOPe Classification
Domain Annotation: SCOP2 Classification
Domain Annotation: ECOD Classification
Protein Family Annotation
Gene Ontology: Gene Product Annotation
InterPro: Protein Family Classification

Domain Annotation: SCOP/SCOPe Classification SCOP-e Database Homepage

Chains	Domain Info	Class	Fold	Superfamily	Family	Domain	Species	Provenance Source (Version)
A	d5ru3a_	Alpha and beta proteins (a/b)	Macro domain-like	Macro domain-like	Macro domain	automated matches	2019-nCoV (Severe acute respiratory syndrome coronavirus 2 ) [TaxId: 2697049 ],	SCOPe (2.08)
B	d5ru3b1	Alpha and beta proteins (a/b)	Macro domain-like	Macro domain-like	Macro domain	automated matches	2019-nCoV (Severe acute respiratory syndrome coronavirus 2 ) [TaxId: 2697049 ],	SCOPe (2.08)
B	d5ru3b2	Artifacts	Tags	Tags	Tags	N-terminal Tags	2019-nCoV (Severe acute respiratory syndrome coronavirus 2 ) [TaxId: 2697049 ],	SCOPe (2.08)

Domain Annotation: SCOP2 Classification SCOP2 Database Homepage

Chains	Type	Family Name	Domain Identifier	Family Identifier	Provenance Source (Version)
A	SCOP2B Superfamily	Macro domain-like	8092463	3000458	SCOP2B (2022-06-29)
B	SCOP2B Superfamily	Macro domain-like	8092463	3000458	SCOP2B (2022-06-29)

Domain Annotation: ECOD Classification ECOD Database Homepage

Chains	Family Name	Domain Identifier	Architecture	Possible Homology	Homology	Topology	Family	Provenance Source (Version)
A	Macro_3	e5ru3A1	A: a/b three-layered sandwiches	X: Macro domain-like (From Topology)	H: Macro domain-like (From Topology)	T: Macro domain-like	F: Macro_3	ECOD (1.6)
B	Macro_3	e5ru3B1	A: a/b three-layered sandwiches	X: Macro domain-like (From Topology)	H: Macro domain-like (From Topology)	T: Macro domain-like	F: Macro_3	ECOD (1.6)

Protein Family Annotation Pfam Database Homepage

Chains	Accession	Name	Description	Comments	Source
A, B	PF01661	Macro domain (Macro)	Macro domain	The Macro or A1pp domain is a module of about 180 amino acids which can bind ADP-ribose (an NAD metabolite) or related ligands. Binding to ADP-ribose could be either covalent or non-covalent [1]: in certain cases it is believed to bind non-covalently ...	The Macro or A1pp domain is a module of about 180 amino acids which can bind ADP-ribose (an NAD metabolite) or related ligands. Binding to ADP-ribose could be either covalent or non-covalent [1]: in certain cases it is believed to bind non-covalently [2]; while in other cases (such as Aprataxin) it appears to bind both non-covalently through a zinc finger motif, and covalently through a separate region of the protein [3]. This domain is found in a number of otherwise unrelated proteins. It is found at the C-terminus of the macro-H2A histone protein 4 and also in the non-structural proteins of several types of ssRNA viruses such as NSP3 from alpha-viruses and coronaviruses. This domain is also found on its own in a family of proteins from bacteria, archaebacteria and eukaryotes. The 3D structure of the SARS-CoV Macro domain has a mixed alpha/beta fold consisting of a central seven-stranded twisted mixed beta sheet sandwiched between two alpha helices on one face, and three on the other. The final alpha-helix, located on the edge of the central beta-sheet, forms the C terminus of the protein [4]. The crystal structure of AF1521 (a Macro domain-only protein from Archaeoglobus fulgidus) has also been reported and compared with other Macro domain containing proteins. Several Macro domain only proteins are shorter than AF1521, and appear to lack either the first strand of the beta-sheet or the C-terminal helix 5. Well conserved residues form a hydrophobic cleft and cluster around the AF1521-ADP-ribose binding site [5].	Domain

Gene Ontology: Gene Product Annotation Gene Ontology Database Homepage

Chains	Polymer	Molecular Function	Biological Process	Cellular Component
A, B	Non-structural protein 3	protein guanylyltransferase activity guanylyltransferase activity transferase activity nucleotidyltransferase activity catalytic activity transferase activity, transferring phosphorus-containing groups 3'-5'-RNA exonuclease activity catalytic activity, acting on RNA RNA exonuclease activity, producing 5'-phosphomonoesters catalytic activity, acting on a nucleic acid 3'-5' exonuclease activity RNA exonuclease activity RNA nuclease activity hydrolase activity protein guanylyltransferase activity guanylyltransferase activity transferase activity nucleotidyltransferase activity catalytic activity transferase activity, transferring phosphorus-containing groups 3'-5'-RNA exonuclease activity catalytic activity, acting on RNA RNA exonuclease activity, producing 5'-phosphomonoesters catalytic activity, acting on a nucleic acid 3'-5' exonuclease activity RNA exonuclease activity RNA nuclease activity hydrolase activity exonuclease activity, active with either ribo- or deoxyribonucleic acids and producing 5'-phosphomonoesters nuclease activity hydrolase activity, acting on ester bonds exonuclease activity binding adenyl ribonucleotide binding nucleotide binding purine ribonucleotide binding purine ribonucleoside triphosphate binding nucleoside phosphate binding ion binding purine nucleotide binding organic cyclic compound binding anion binding adenyl nucleotide binding ATP binding heterocyclic compound binding carbohydrate derivative binding ribonucleotide binding small molecule binding ATP-dependent activity, acting on DNA DNA helicase activity catalytic activity, acting on DNA 5'-3' DNA helicase activity helicase activity ATP-dependent activity RNA methyltransferase activity transferase activity, transferring one-carbon groups S-adenosylmethionine-dependent methyltransferase activity mRNA 5'-cap (guanine-N7-)-methyltransferase activity N-methyltransferase activity methyltransferase activity mRNA methyltransferase activity lipid binding pyrophosphatase activity ATP hydrolysis activity ribonucleoside triphosphate phosphatase activity hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides hydrolase activity, acting on acid anhydrides endonuclease activity, active with either ribo- or deoxyribonucleic acids and producing 3'-phosphomonoesters endonuclease activity RNA endonuclease activity, producing 3'-phosphomonoesters RNA endonuclease activity peptidase activity omega peptidase activity catalytic activity, acting on a protein cation binding transition metal ion binding copper ion binding metal ion binding O-methyltransferase activity mRNA (nucleoside-2'-O-)-methyltransferase activity 5'-3' RNA polymerase activity RNA polymerase activity RNA-dependent RNA polymerase activity mRNA guanylyltransferase activity RNA guanylyltransferase activity cysteine-type peptidase activity ubiquitin-like protein peptidase activity ISG15-specific peptidase activity cysteine-type endopeptidase activity endopeptidase activity lyase activity RNA binding nucleic acid binding single-stranded RNA binding cysteine-type deubiquitinase activity deubiquitinase activity G-quadruplex RNA binding 5'-3' RNA helicase activity RNA helicase activity ATP-dependent activity, acting on RNA zinc ion binding	RNA metabolic process viral life cycle primary metabolic process nucleobase-containing compound biosynthetic process macromolecule biosynthetic process nucleic acid metabolic process RNA biosynthetic process nucleobase-containing compound metabolic process nucleic acid biosynthetic process viral genome replication biosynthetic process viral RNA genome replication viral process metabolic process RNA metabolic process viral life cycle primary metabolic process nucleobase-containing compound biosynthetic process macromolecule biosynthetic process nucleic acid metabolic process RNA biosynthetic process nucleobase-containing compound metabolic process nucleic acid biosynthetic process viral genome replication biosynthetic process viral RNA genome replication viral process metabolic process cellular process macromolecule metabolic process symbiont-mediated suppression of host signal transduction pathway symbiont-mediated perturbation of host NF-kappaB cascade symbiont-mediated perturbation of host cellular process biological process involved in interspecies interaction between organisms symbiont-mediated perturbation of host process symbiont-mediated perturbation of host signal transduction pathway symbiont-mediated suppression of host NF-kappaB cascade modulation of process of another organism biological process involved in interaction with host biological process involved in symbiotic interaction symbiont-mediated perturbation of host defense response symbiont-mediated suppression of host ISG15-protein conjugation response to host defenses response to stimulus response to other organism symbiont-mediated perturbation of host immune response symbiont-mediated perturbation of host defenses response to defenses of other organism response to external stimulus response to biotic stimulus symbiont-mediated suppression of host immune response symbiont-mediated suppression of host innate immune response symbiont-mediated suppression of host defenses symbiont-mediated perturbation of host innate immune response response to host response to external biotic stimulus viral gene expression viral protein processing symbiont-mediated suppression of host pathogen-associated molecular pattern receptor signaling pathway symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity symbiont-mediated suppression of cytoplasmic pattern recognition receptor signaling pathway modulation by virus of host process virus-mediated perturbation of host defense response modulation by virus of host cellular process symbiont-mediated suppression of host interferon-mediated signaling pathway symbiont-mediated suppression of host type I interferon-mediated signaling pathway symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of IRF3 activity gene expression DNA-templated transcription symbiont-mediated degradation of host mRNA symbiont-mediated perturbation of host ubiquitin-like protein modification catabolic process regulation of cellular process autophagy positive regulation of biological process regulation of autophagy positive regulation of metabolic process induction by virus of host autophagy process utilizing autophagic mechanism positive regulation of cellular process positive regulation of autophagy regulation of biological process modulation by virus of host autophagy biological regulation regulation of catabolic process positive regulation of catabolic process regulation of metabolic process symbiont-mediated suppression of host toll-like receptor signaling pathway viral translational frameshifting viral translation proteolysis protein metabolic process	host intracellular membrane-bounded organelle host cellular component host intracellular part host cell endoplasmic reticulum-Golgi intermediate compartment cellular anatomical structure host cell cytoplasm host cell part host intracellular region host cell cytoplasm part host intracellular organelle cytoplasmic viral factory double membrane vesicle viral factory membrane host cell membrane host cell cytoplasmic vesicle membrane host intracellular membrane-bounded organelle host cellular component host intracellular part host cell endoplasmic reticulum-Golgi intermediate compartment cellular anatomical structure host cell cytoplasm host cell part host intracellular region host cell cytoplasm part host intracellular organelle cytoplasmic viral factory double membrane vesicle viral factory membrane host cell membrane host cell cytoplasmic vesicle membrane host cell cytoplasmic vesicle viral factory double membrane vesicle viral factory outer membrane double membrane vesicle viral factory host cell perinuclear region of cytoplasm host cell endosome host cell nucleus membrane host cell endoplasmic reticulum host cell endomembrane system host cell endoplasmic reticulum membrane host cell Golgi apparatus

InterPro: Protein Family Classification InterPro Database Homepage

Chains	Accession	Name	Type
A, B	IPR022733	DPUP/SUD, C-terminal, betacoronavirus	Domain
A, B	IPR042515	Non-structural protein NSP15, N-terminal domain superfamily, coronavirus	Homologous Superfamily
A, B	IPR043174	Non-structural protein NSP15, middle domain superfamily	Homologous Superfamily
A, B	IPR044315	Nonstructural protein 14, betacoronavirus	Domain
A, B	IPR038123	Non-structural protein NSP4, C-terminal superfamily, coronavirus	Homologous Superfamily
A, B	IPR042570	Non-structural protein NSP3, nucleic acid-binding domain superfamily, betacoronavirus	Homologous Superfamily
A, B	IPR043178	Papain-like protease, thumb domain superfamily, coronavirus	Homologous Superfamily
A, B	IPR046441	RNA-dependent RNA polymerase, coronavirus	Domain
A, B	IPR044863	Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain	Domain
A, B	IPR044343	Nonstructural protein 13, 1B domain, coronavirus	Domain
A, B	IPR038166	Polyprotein cleavage domain PL2pro superfamily, betacoronavirus	Homologous Superfamily
A, B	IPR037227	Endoribonuclease EndoU-like	Homologous Superfamily
A, B	IPR027352	Nonstructural protein 13, zinc-binding domain, coronavirus-like	Domain
A, B	IPR009003	Peptidase S1, PA clan	Homologous Superfamily
A, B	IPR013016	Peptidase C16, coronavirus	Domain
A, B	IPR009466	Non-structural protein 14, coronavirus	Domain
A, B	IPR044357	NSP3, first ubiquitin-like (Ubl) domain, coronavirus	Domain
A, B	IPR046436	Nidovirus 3'-5' exoribonuclease domain	Domain
A, B	IPR047570	NSP12, interface domain, coronavirus	Domain
A, B	IPR018995	RNA synthesis protein NSP10, coronavirus	Domain
A, B	IPR043615	Nonstructural protein 2, N-terminal domain, coronavirus	Domain
A, B	IPR050534	Coronaviruses polyprotein 1ab	Family
A, B	IPR043177	Papain-like protease, N-terminal domain superfamily, coronavirus	Homologous Superfamily
A, B	IPR043606	Coronavirus replicase NSP15, N-terminal oligomerization	Domain
A, B	IPR044330	Nonstructural protein 15, N-terminal domain, alpha/beta-coronavirus	Domain
A, B	IPR041679	DNA2/NAM7 helicase-like, C-terminal	Domain
A, B	IPR024375	Non-structural protein NSP3, SUD-M domain, betacoronavirus	Domain
A, B	IPR014828	Non-structural protein NSP7, coronavirus	Domain
A, B	IPR043503	Papain-like viral protease, palm and finger domains, coronavirus	Homologous Superfamily
A, B	IPR014829	Non-structural protein NSP8, coronavirus	Domain
A, B	IPR036499	Non-structural protein NSP9 superfamily, coronavirus	Homologous Superfamily
A, B	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily	Homologous Superfamily
A, B	IPR044389	Non-structural protein 2, SARS-CoV-like	Domain
A, B	IPR043502	DNA/RNA polymerase superfamily	Homologous Superfamily
A, B	IPR008740	Peptidase C30, coronavirus	Domain
A, B	IPR036333	RNA synthesis protein NSP10 superfamily, coronavirus	Homologous Superfamily
A, B	IPR047573	Non-structural protein 2, middle domain, coronavirus	Domain
A, B	IPR049894	Coronavirus NSP3, 3Ecto domain	Domain
A, B	IPR043472	Macro domain-like	Homologous Superfamily
A, B	IPR043609	NendoU domain, nidovirus	Domain
A, B	IPR032592	Non-structural protein NSP3, nucleic acid-binding domain, betacoronavirus	Domain
A, B	IPR043613	Non-structural protein 2, C-terminal domain, coronavirus	Domain
A, B	IPR038083	Non-structural protein NSP3A domain-like superfamily	Homologous Superfamily
A, B	IPR043504	Peptidase S1, PA clan, chymotrypsin-like fold	Homologous Superfamily
A, B	IPR044351	RNA-dependent RNA polymerase, SARS-CoV-like	Domain
A, B	IPR024358	Non-structural protein NSP3, N-terminal, betacoronavirus	Domain
A, B	IPR048673	Nonstructural protein 13, stalk domain, coronavirus	Domain
A, B	IPR046435	NSP14, guanine-N7-methyltransferase domain, coronavirus	Domain
A, B	IPR009469	RNA-dependent RNA polymerase, N-terminal, coronavirus	Domain
A, B	IPR043611	Coronavirus replicase NSP3, C-terminal	Domain
A, B	IPR044864	Non-structural protein NSP3, SUD-N (Mac2) domain, betacoronavirus	Domain
A, B	IPR047566	Coronavirus replicase NSP3, Y domain	Domain
A, B	IPR048672	Nonstructural protein 13, zinc-binding domain, coronavirus	Domain
A, B	IPR043612	Non-structural protein NSP4, N-terminal, coronavirus	Domain
A, B	IPR027417	P-loop containing nucleoside triphosphate hydrolase	Homologous Superfamily
A, B	IPR043608	Nonstructural protein 15, middle domain, coronavirus	Domain
A, B	IPR044353	NSP3, second ubiquitin-like (Ubl) domain, coronavirus	Domain
A, B	IPR037204	Non-structural protein NSP7 superfamily, coronavirus	Homologous Superfamily
A, B	IPR046443	NSP1, globular domain, alpha/betacoronavirus	Domain
A, B	IPR043610	Non-structural protein 6, coronavirus	Domain
A, B	IPR027351	(+) RNA virus helicase core domain	Domain
A, B	IPR044322	Nonstructural protein 15, middle domain, alpha/betacoronavirus	Domain
A, B	IPR009461	Non-structural protein NSP16, coronavirus-like	Domain
A, B	IPR043477	Peptidase C30, domain 3, coronavirus	Homologous Superfamily
A, B	IPR043478	Non-structural protein NSP3, SUD-N (Mac2) domain superfamily, betacoronavirus	Homologous Superfamily
A, B	IPR038400	Non-structural protein NSP3, SUD-M domain superfamily, betacoronavirus	Homologous Superfamily
A, B	IPR046442	NSP1, C-terminal domain, betacoronavirus	Domain
A, B	IPR001205	RNA-directed RNA polymerase, C-terminal domain	Domain
A, B	IPR044401	NSP15, NendoU domain, coronavirus	Domain
A, B	IPR014822	Non-structural protein NSP9, coronavirus	Domain
A, B	IPR038030	NSP1 globular domain superfamily, betacoronavirus	Homologous Superfamily
A, B	IPR021590	NSP1, globular domain, betacoronavirus	Domain
A, B	IPR044367	Non-structural protein 6, betacoronavirus	Domain
A, B	IPR037230	Non-structural protein NSP8 superfamily, coronavirus	Homologous Superfamily
A, B	IPR046440	Arterivirus Nsp11 N-terminal/Coronavirus NSP15 middle domain	Domain
A, B	IPR032505	Non-structural protein NSP4, C-terminal, coronavirus	Domain
A, B	IPR046438	Nidovirus 2-O-methyltransferase	Domain
A, B	IPR002589	Macro domain	Domain
A, B	IPR047567	Non-structural protein NSP3, group 2-specific marker domain, betacoronavirus	Domain
A, B	IPR044371	Non-structural protein 3, X-domain-like	Domain
A, B	IPR007094	RNA-directed RNA polymerase, catalytic domain	Domain