9CMQ | pdb_00009cmq

Horse liver alcohol dehydrogenase V203A in complex with NADH and N-cylcohexyl formamide

PDB DOI: https://doi.org/10.2210/pdb9CMQ/pdb

Classification: OXIDOREDUCTASE
Organism(s): Equus caballus
Expression System: Escherichia coli BL21(DE3)
Mutation(s): Yes

Deposited: 2024-07-15 Released: 2025-07-16
Deposition Author(s): Mukherjee, S., Boxer, S.G.
Funding Organization(s): National Institutes of Health/Office of the Director

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.49 Å
R-Value Free:
0.183 (Depositor), 0.181 (DCC)
R-Value Work:
0.154 (Depositor), 0.153 (DCC)
R-Value Observed:
0.156 (Depositor)

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.0 of the entry. See complete history.

Literature

Role of Electrostatics in Hydride Transfer by Horse liver alcohol dehydrogenase

Mukherjee, S., Fried, S.D.E., Boxer, S.G.

To be published.

Macromolecule Content

Total Structure Weight: 81.87 kDa
Atom Count: 6,332
Modeled Residue Count: 748
Deposited Residue Count: 754
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Alcohol dehydrogenase E chain	A, B	377	Equus caballus	Mutation(s): 1 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 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
NAI (Subject of Investigation/LOI) Query on NAI Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain I [auth B] MOL2 format, chain E [auth A] MOL2 format, chain I [auth B] mmCIF format, chain E [auth A] mmCIF format, chain I [auth B]	E [auth A], I [auth B]	1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE C₂₁ H₂₉ N₇ O₁₄ P₂ BOPGDPNILDQYTO-NNYOXOHSSA-N		Interactions Focus chain E [auth A] Focus chain I [auth B] Interactions & Density Focus chain E [auth A] Focus chain I [auth B]
CXF (Subject of Investigation/LOI) Query on CXF Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain J [auth B] MOL2 format, chain F [auth A] MOL2 format, chain J [auth B] mmCIF format, chain F [auth A] mmCIF format, chain J [auth B]	F [auth A], J [auth B]	CYCLOHEXYLFORMAMIDE C₇ H₁₃ N O SWGXDLRCJNEEGZ-UHFFFAOYSA-N		Interactions Focus chain F [auth A] Focus chain J [auth B] Interactions & Density Focus chain F [auth A] Focus chain J [auth B]
ZN (Subject of Investigation/LOI) Query on ZN Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain H [auth B] SDF format, chain C [auth A] SDF format, chain G [auth B] MOL2 format, chain D [auth A] MOL2 format, chain H [auth B] MOL2 format, chain C [auth A] MOL2 format, chain G [auth B] mmCIF format, chain D [auth A] mmCIF format, chain H [auth B] mmCIF format, chain C [auth A] mmCIF format, chain G [auth B]	C [auth A], D [auth A], G [auth B], H [auth B]	ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain D [auth A] Focus chain G [auth B] Focus chain H [auth B] Interactions & Density Focus chain C [auth A] Focus chain D [auth A] Focus chain G [auth B] Focus chain H [auth B]