MolNFT v1 · #104280 · protein

Crystal structure of glutathione S-transferase bla G 5

4Q5R: “Crystal structure of glutathione S-transferase bla G 5”. X-ray diffraction, 2 ligands (GSH, CL), 14 pockets (best druggability 0.77). MolNFT v1 #104280 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4Q5R
Type: protein
Length: 1,196 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Glutathione S-transferase
EC: 2.5.1.18
UniProt: O18598
Ligands: GSH, CL
Pockets: 14 · best druggability 0.77

Structure

x-ray diffraction · 3 distinct chains · 60% helix, 9% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, B, F	Glutathione S-transferase (EC 2.5.1.18)	protein	202	60% helix, 9% strand	O18598
D	Glutathione S-transferase (EC 2.5.1.18)	protein	202	60% helix, 8% strand	O18598
E	Glutathione S-transferase (EC 2.5.1.18)	protein	186	60% helix, 9% strand	O18598

Ligands and binding sites

GSH · Glutathione · ligand · 13 copies · chains A, B, C, D, F, E
CL · Chloride ion · ion · chains D
GOL · Glycerol · additive · 4 copies · chains A, B, C, D

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1197	0.77	0.79	93	GOL
2	933	0.74	0.78	76	GSH, GOL
3	989	0.74	0.77	81	GSH, GOL
4	660	0.68	0.77	59	GSH
5	144	0.65	0.87	20	empty

Interfaces

10 interfaces between chains.

A–B · 1572 Å² buried · 22 hydrogen bonds · protein-protein
C–D · 1537 Å² buried · 16 hydrogen bonds · protein-protein
F–E · 1382 Å² buried · 20 hydrogen bonds · protein-protein
A–C · 270 Å² buried · 3 hydrogen bonds · protein-protein
C–B · 158 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 covalent (covalent ligand).

Compared structures

4Q5R · Crystal Structure of Glutathione S-transferase Bla g 5 · the same entry in another collection · chain E against E, TM-score 1.00
O18598 · AlphaFold monomer V2.0 prediction for glutathione S-transferase (O18598) · 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 O18598
Elsewhere: RCSB PDB 4Q5R · PDBe 4Q5R · UniProt O18598

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