MolNFT v1 · #25082 · protein

CGSTA1-1 in complex with glutathione conjugate of cdnb

1VF3 · Glutathione S-transferase 3: “CGSTA1-1 in complex with glutathione conjugate of cdnb”. X-ray diffraction, 1 ligand (GDN), 6 pockets (best druggability 0.80). MolNFT v1 #25082 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 1VF3
Type: protein
Length: 450 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Glutathione S-transferase 3
EC: 2.5.1.18
UniProt: P26697
Ligands: GDN
Pockets: 6 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 58% helix, 7% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Glutathione S-transferase 3 (EC 2.5.1.18)	protein	225	58% helix, 7% strand	P26697

Ligands and binding sites

GDN · Glutathione S-(2,4 dinitrobenzene) · ligand · 2 copies · chains A, B
ACY · Acetic acid · additive · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1066	0.80	0.81	108	GDN
2	143	0.41	0.74	25	empty
3	134	0.40	0.74	19	empty
4	128	0.39	0.74	21	empty
5	74	0.38	0.78	12	empty

Interfaces

1 interface between chains.

A–B · 1508 Å² buried · 23 hydrogen bonds · protein-protein

Compared structures

1VF3 · cGSTA1-1 in complex with glutathione conjugate of CDNB · the same entry in another collection · chain A against A, TM-score 1.00
P26697 · AlphaFold monomer V2.0 prediction for glutathione S-transferase 3 (P26697) · a predicted model of the same protein · chain A 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 P26697
Elsewhere: RCSB PDB 1VF3 · PDBe 1VF3 · UniProt P26697

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