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AKR1C2 complex with mefenamic acid

Analyse AKR1C2 complex with mefenamic acid in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4JQA
Type: protein
Length: 633 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: ID8, NAP, NA, PO4
Pockets: 8 · best druggability 0.83

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	317	40% helix, 16% strand	P52895

Ligands and binding sites

ID8 · 2-[(2,3-dimethylphenyl)amino]benzoic acid · ligand · 2 copies · chains A, B
NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
NA · Sodium ion · metal · chains A
PO4 · Phosphate ion · ion · chains B
EDO · 1,2-ethanediol · additive · 4 copies · chains A, B
TLA · L(+)-tartaric acid · additive · chains A, B

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

Pockets

8 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	290	0.83	0.94	36	empty
2	506	0.79	0.85	47	ID8, NAP
3	429	0.78	0.86	45	ID8, NAP, NA
4	263	0.66	0.83	25	TLA
5	94	0.44	0.79	17	EDO

Interfaces

1 interface between chains.

A–B · 1188 Å² buried · 11 hydrogen bonds · protein-protein

Compared structures

4JQA · AKR1C2 complex with mefenamic acid · 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 1.00

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 4JQA · PDBe 4JQA · UniProt P52895

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