7UCU

Horse liver alcohol dehydrogenase with NAD and trifluoroethanol at 85K

PDB DOI: https://doi.org/10.2210/pdb7UCU/pdb

Classification: OXIDOREDUCTASE
Organism(s): Equus caballus
Mutation(s): No

Deposited: 2022-03-17 Released: 2022-03-30
Deposition Author(s): Plapp, B.V., Gakhar, L.
Funding Organization(s): National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.10 ?
R-Value Free: 0.142
R-Value Work: 0.124
R-Value Observed: 0.124

Starting Model: experimental
View more details

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.2 of the entry. See complete history.

Literature

Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases

Plapp, B.V., Gakhar, L., Subramanian, R.

(2022) Acta Crystallogr D Biol Crystallogr D78: 1221-1234

DOI: https://doi.org/10.1107/S2059798322008361

Macromolecule Content

Total Structure Weight: 81.97 kDa
Atom Count: 6,983
Modelled Residue Count: 748
Deposited Residue Count: 748
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Alcohol dehydrogenase E chain	A, B	374	Equus caballus	Mutation(s): 0 EC: 1.1.1.1
UniProt
Find proteins for P00327 (Equus caballus) Explore P00327 Go to UniProtKB: P00327
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P00327
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
NAJ (Subject of Investigation/LOI) Query on NAJ Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain L [auth B] MOL2 format, chain E [auth A] MOL2 format, chain L [auth B] mmCIF format, chain E [auth A] mmCIF format, chain L [auth B]	E [auth A], L [auth B]	NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) C₂₁ H₂₇ N₇ O₁₄ P₂ BAWFJGJZGIEFAR-NNYOXOHSSA-N		Interactions Focus chain E [auth A] Focus chain L [auth B] Interactions & Density Focus chain E [auth A] Focus chain L [auth B]
MRD Query on MRD Download Ideal Coordinates CCD File SDF format, chain G [auth A] SDF format, chain I [auth A] SDF format, chain N [auth B] SDF format, chain H [auth A] MOL2 format, chain G [auth A] MOL2 format, chain I [auth A] MOL2 format, chain N [auth B] MOL2 format, chain H [auth A] mmCIF format, chain G [auth A] mmCIF format, chain I [auth A] mmCIF format, chain N [auth B] mmCIF format, chain H [auth A]	G [auth A], H [auth A], I [auth A], N [auth B]	(4R)-2-METHYLPENTANE-2,4-DIOL C₆ H₁₄ O₂ SVTBMSDMJJWYQN-RXMQYKEDSA-N		Interactions Focus chain G [auth A] Focus chain H [auth A] Focus chain I [auth A] Focus chain N [auth B] Interactions & Density Focus chain G [auth A] Focus chain H [auth A] Focus chain I [auth A] Focus chain N [auth B]
ETF (Subject of Investigation/LOI) Query on ETF Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain M [auth B] MOL2 format, chain F [auth A] MOL2 format, chain M [auth B] mmCIF format, chain F [auth A] mmCIF format, chain M [auth B]	F [auth A], M [auth B]	TRIFLUOROETHANOL C₂ H₃ F₃ O RHQDFWAXVIIEBN-UHFFFAOYSA-N		Interactions Focus chain F [auth A] Focus chain M [auth B] Interactions & Density Focus chain F [auth A] Focus chain M [auth B]
ZN Query on ZN Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain C [auth A] SDF format, chain J [auth B] SDF format, chain K [auth B] MOL2 format, chain D [auth A] MOL2 format, chain C [auth A] MOL2 format, chain J [auth B] MOL2 format, chain K [auth B] mmCIF format, chain D [auth A] mmCIF format, chain C [auth A] mmCIF format, chain J [auth B] mmCIF format, chain K [auth B]	C [auth A], D [auth A], J [auth B], K [auth B]	ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain D [auth A] Focus chain J [auth B] Focus chain K [auth B] Interactions & Density Focus chain C [auth A] Focus chain D [auth A] Focus chain J [auth B] Focus chain K [auth B]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.10 ?
R-Value Free: 0.142
R-Value Work: 0.124
R-Value Observed: 0.124
Space Group: P 1
Diffraction Data: https://doi.org/10.15785/SBGRID/889

Unit Cell:

Length ( ? )	Angle ( ? )
a = 44.19	α = 91.9
b = 51.14	β = 103.03
c = 92.49	γ = 109.83

Software Package:

Software Name	Purpose
d*TREK	data scaling
REFMAC	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
d*TREK	data reduction

Structure Validation

View Full Validation Report

Ligand Structure Quality Assessment

Entry History & Funding Information

Deposition Data

Released Date: 2022-03-30

Deposition Author(s):

Plapp, B.V.

Gakhar, L.

Funding Organization	Location	Grant Number
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	United States	AA00279
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	United States	GM078446

Revision History (Full details and data files)

Version 1.0: 2022-03-30
Type: Initial release
Version 1.1: 2022-10-12
Changes: Database references
Version 1.2: 2023-10-18
Changes: Data collection, Refinement description

Prepare Data

Validate Data

Deposit Data

Help and Resources

7UCU

Horse liver alcohol dehydrogenase with NAD and trifluoroethanol at 85K

Dependence of crystallographic atomic displacement factors on temperature (25-150 K) for complexes of horse liver alcohol dehydrogenases

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

Expand

Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)