MolNFT v1 · #8150 · protein

Glutathione transferase A1-1 complexed with ethacrynic acid

1GSF: “Glutathione transferase A1-1 complexed with ethacrynic acid”. X-ray diffraction, 1 ligand (EAA), 9 pockets (best druggability 0.85). MolNFT v1 #8150 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1GSF
Type: protein
Length: 884 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Glutathione transferase A1-1
EC: 2.5.1.18
UniProt: P08263
Ligands: EAA
Pockets: 9 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 60% helix, 7% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Glutathione transferase A1-1 (EC 2.5.1.18)	protein	221	60% helix, 7% strand	P08263

Ligands and binding sites

EAA · Ethacrynic acid · ligand · 4 copies · chains A, B, C, D

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

Pockets

9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1192	0.85	0.85	105	EAA
2	1189	0.85	0.85	104	EAA
3	123	0.38	0.74	19	empty
4	107	0.36	0.73	23	empty
5	58	0.35	0.78	17	empty

Interfaces

3 interfaces between chains.

A–B · 1496 Å² buried · 9 hydrogen bonds · protein-protein
C–D · 1485 Å² buried · 9 hydrogen bonds · protein-protein
B–D · 225 Å² buried · 2 hydrogen bonds · protein-protein

Compared structures

1GSF · Glutathione transferase A1-1 complexed with ethacrynic acid · the same entry in another collection · chain A against A, TM-score 1.00
P08263 · AlphaFold monomer V2.0 prediction for glutathione S-transferase A1 (P08263) · 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 P08263
Elsewhere: RCSB PDB 1GSF · PDBe 1GSF · UniProt P08263

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