MolNFT v1 · #96657 · protein

AKR1C2 complex with zomepirac

4JQ3 · Aldo-keto reductase family 1 member C2: “AKR1C2 complex with zomepirac”. X-ray diffraction, 3 ligands (ZOM, NAP, PO4), 10 pockets (best druggability 0.82). MolNFT v1 #96657 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 4JQ3
Type: protein
Length: 634 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aldo-keto reductase family 1 member C2
EC: 1.-.-.-, 1.3.1.20, 1.1.1.213
UniProt: P52895
Ligands: ZOM, NAP, PO4
Pockets: 10 · best druggability 0.82

Structure

x-ray diffraction · 2 distinct chains · 40% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Aldo-keto reductase family 1 member C2 (EC 1.-.-.-, 1.3.1.20, 1.1.1.213)	protein	316	40% helix, 17% strand	P52895
B	Aldo-keto reductase family 1 member C2 (EC 1.-.-.-, 1.3.1.20, 1.1.1.213)	protein	318	40% helix, 16% strand	P52895

Ligands and binding sites

ZOM · [5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid · ligand · 2 copies · chains A, B
NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
PO4 · Phosphate ion · ion · chains B
EDO · 1,2-ethanediol · additive · 5 copies · chains A, B
TLA · L(+)-tartaric acid · additive · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	284	0.82	0.94	40	empty
2	442	0.77	0.85	45	ZOM, NAP
3	446	0.76	0.85	46	ZOM, NAP
4	292	0.65	0.82	25	TLA
5	56	0.42	0.82	17	EDO

Interfaces

1 interface between chains.

A–B · 1173 Å² buried · 16 hydrogen bonds · protein-protein

Compared structures

4JQ3 · AKR1C2 complex with zomepirac · the same entry in another collection · chain A against A, TM-score 1.00
P52895 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member C2 (P52895) · a predicted model of the same protein · chain B against A, TM-score 0.99

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P52895
Elsewhere: RCSB PDB 4JQ3 · PDBe 4JQ3 · UniProt P52895

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