5UQH

Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Campylobacter jejuni in the complex with inhibitor p182

PDB DOI: https://doi.org/10.2210/pdb5UQH/pdb

Classification: OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
Organism(s): Campylobacter jejuni subsp. jejuni, Campylobacter jejuni subsp. jejuni CG8486
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2017-02-08 Released: 2017-03-01
Deposition Author(s): Kim, Y., Maltseva, N., Makowska-Grzyska, M., Gu, M., Gollapalli, D., Hedstrom, L., Anderson, W.F., Joachimiak, A., Center for Structural Genomics of Infectious Diseases (CSGID)
Funding Organization(s): National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.20 ?
R-Value Free:
0.213 (Depositor), 0.210 (DCC)
R-Value Work:
0.172 (Depositor), 0.170 (DCC)
R-Value Observed:
0.174 (Depositor)

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.3 of the entry. See complete history.

Literature

Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Mycobacterium tuberculosis in the presence of TBK6

Kim, Y., Makowska-Grzyska, M., Maltseva, N., Gu, M., Sacchettini, J., Anderson, W.F., Joachimiak, A., Center for Structural Genomics of Infectious Diseases (CSGID)

To be published.

Macromolecule Content

Total Structure Weight: 355.64 kDa
Atom Count: 22,377
Modelled Residue Count: 2,865
Deposited Residue Count: 3,248
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase	A, B, C, D, E A, B, C, D, E, F, G, H	406	Campylobacter jejuni subsp. jejuni, Campylobacter jejuni subsp. jejuni CG8486 This entity is chimeric	Mutation(s): 0 Gene Names: guaB, CJ14980A_1064, Cj8486_1016 EC: 1.1.1.205
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 5 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
8L1 Query on 8L1 Download Ideal Coordinates CCD File SDF format, chain CA [auth F] SDF format, chain HA [auth G] SDF format, chain L [auth B] SDF format, chain LA [auth H] SDF format, chain O [auth C] SDF format, chain Q [auth D] SDF format, chain T [auth D] SDF format, chain W [auth E] MOL2 format, chain CA [auth F] MOL2 format, chain HA [auth G] MOL2 format, chain L [auth B] MOL2 format, chain LA [auth H] MOL2 format, chain O [auth C] MOL2 format, chain Q [auth D] MOL2 format, chain T [auth D] MOL2 format, chain W [auth E] mmCIF format, chain CA [auth F] mmCIF format, chain HA [auth G] mmCIF format, chain L [auth B] mmCIF format, chain LA [auth H] mmCIF format, chain O [auth C] mmCIF format, chain Q [auth D] mmCIF format, chain T [auth D] mmCIF format, chain W [auth E]	CA [auth F] HA [auth G] L [auth B] LA [auth H] O [auth C] CA [auth F], HA [auth G], L [auth B], LA [auth H], O [auth C], Q [auth D], T [auth D], W [auth E]	N-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-N'-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea C₂₂ H₂₀ Cl F₃ N₄ O₂ S RTMPYAODZXTXJR-PNQUVVCRSA-N		Interactions Focus chain CA [auth F] Focus chain HA [auth G] Focus chain L [auth B] Focus chain LA [auth H] Focus chain O [auth C] Focus chain Q [auth D] Focus chain T [auth D] Focus chain W [auth E] Interactions & Density Focus chain CA [auth F] Focus chain HA [auth G] Focus chain L [auth B] Focus chain LA [auth H] Focus chain O [auth C] Focus chain Q [auth D] Focus chain T [auth D] Focus chain W [auth E]
IMP Query on IMP Download Ideal Coordinates CCD File SDF format, chain BA [auth F] SDF format, chain GA [auth G] SDF format, chain I [auth A] SDF format, chain K [auth B] SDF format, chain KA [auth H] SDF format, chain N [auth C] SDF format, chain S [auth D] SDF format, chain V [auth E] MOL2 format, chain BA [auth F] MOL2 format, chain GA [auth G] MOL2 format, chain I [auth A] MOL2 format, chain K [auth B] MOL2 format, chain KA [auth H] MOL2 format, chain N [auth C] MOL2 format, chain S [auth D] MOL2 format, chain V [auth E] mmCIF format, chain BA [auth F] mmCIF format, chain GA [auth G] mmCIF format, chain I [auth A] mmCIF format, chain K [auth B] mmCIF format, chain KA [auth H] mmCIF format, chain N [auth C] mmCIF format, chain S [auth D] mmCIF format, chain V [auth E]	BA [auth F] GA [auth G] I [auth A] K [auth B] KA [auth H] BA [auth F], GA [auth G], I [auth A], K [auth B], KA [auth H], N [auth C], S [auth D], V [auth E]	INOSINIC ACID C₁₀ H₁₃ N₄ O₈ P GRSZFWQUAKGDAV-KQYNXXCUSA-N		Interactions Focus chain BA [auth F] Focus chain GA [auth G] Focus chain I [auth A] Focus chain K [auth B] Focus chain KA [auth H] Focus chain N [auth C] Focus chain S [auth D] Focus chain V [auth E] Interactions & Density Focus chain BA [auth F] Focus chain GA [auth G] Focus chain I [auth A] Focus chain K [auth B] Focus chain KA [auth H] Focus chain N [auth C] Focus chain S [auth D] Focus chain V [auth E]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain DA [auth F] SDF format, chain EA [auth F] SDF format, chain U [auth D] SDF format, chain X [auth E] SDF format, chain Y [auth E] MOL2 format, chain DA [auth F] MOL2 format, chain EA [auth F] MOL2 format, chain U [auth D] MOL2 format, chain X [auth E] MOL2 format, chain Y [auth E] mmCIF format, chain DA [auth F] mmCIF format, chain EA [auth F] mmCIF format, chain U [auth D] mmCIF format, chain X [auth E] mmCIF format, chain Y [auth E]	DA [auth F], EA [auth F], U [auth D], X [auth E], Y [auth E]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain DA [auth F] Focus chain EA [auth F] Focus chain U [auth D] Focus chain X [auth E] Focus chain Y [auth E] Interactions & Density Focus chain DA [auth F] Focus chain EA [auth F] Focus chain U [auth D] Focus chain X [auth E] Focus chain Y [auth E]
IPA Query on IPA Download Ideal Coordinates CCD File SDF format, chain IA [auth G] MOL2 format, chain IA [auth G] mmCIF format, chain IA [auth G]	IA [auth G]	ISOPROPYL ALCOHOL C₃ H₈ O KFZMGEQAYNKOFK-UHFFFAOYSA-N		Interactions Focus chain IA [auth G] Interactions & Density Focus chain IA [auth G]
K Query on K Download Ideal Coordinates CCD File SDF format, chain AA [auth F] SDF format, chain FA [auth G] SDF format, chain J [auth A] SDF format, chain JA [auth H] SDF format, chain M [auth B] SDF format, chain P [auth C] SDF format, chain R [auth D] SDF format, chain Z [auth E] MOL2 format, chain AA [auth F] MOL2 format, chain FA [auth G] MOL2 format, chain J [auth A] MOL2 format, chain JA [auth H] MOL2 format, chain M [auth B] MOL2 format, chain P [auth C] MOL2 format, chain R [auth D] MOL2 format, chain Z [auth E] mmCIF format, chain AA [auth F] mmCIF format, chain FA [auth G] mmCIF format, chain J [auth A] mmCIF format, chain JA [auth H] mmCIF format, chain M [auth B] mmCIF format, chain P [auth C] mmCIF format, chain R [auth D] mmCIF format, chain Z [auth E]	AA [auth F] FA [auth G] J [auth A] JA [auth H] M [auth B] AA [auth F], FA [auth G], J [auth A], JA [auth H], M [auth B], P [auth C], R [auth D], Z [auth E]	POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N		Interactions Focus chain AA [auth F] Focus chain FA [auth G] Focus chain J [auth A] Focus chain JA [auth H] Focus chain M [auth B] Focus chain P [auth C] Focus chain R [auth D] Focus chain Z [auth E] Interactions & Density Focus chain AA [auth F] Focus chain FA [auth G] Focus chain J [auth A] Focus chain JA [auth H] Focus chain M [auth B] Focus chain P [auth C] Focus chain R [auth D] Focus chain Z [auth E]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.20 ?
R-Value Free: 0.213 (Depositor), 0.210 (DCC)
R-Value Work: 0.172 (Depositor), 0.170 (DCC)
R-Value Observed: 0.174 (Depositor)

Space Group: P 1 2₁ 1

Unit Cell:

Length ( ? )	Angle ( ? )
a = 98.441	α = 90
b = 141.281	β = 94.36
c = 121.061	γ = 90

Software Package:

Software Name	Purpose
PHENIX	refinement
HKL-3000	data reduction
HKL-3000	data scaling
HKL-3000	phasing
MOLREP	phasing

Structure Validation

View Full Validation Report

Ligand Structure Quality Assessment

Entry History & Funding Information

Deposition Data

Released Date: 2017-03-01

Deposition Author(s):

Center for Structural Genomics of Infectious Diseases (CSGID)

Funding Organization	Location	Grant Number
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	United States	--

Revision History (Full details and data files)

Version 1.0: 2017-03-01
Type: Initial release
Version 1.1: 2017-09-20
Changes: Author supporting evidence
Version 1.2: 2020-01-01
Changes: Author supporting evidence
Version 1.3: 2023-10-04
Changes: Data collection, Database references, Derived calculations, Refinement description