MolNFT v1 · #170247 · protein

Crystal structure of human glutathione transferase P1-1 (HGSTP1-1) that was co-crystallised in the presence of indanyloxyacetic acid-94 (iaa-94)

6Y1E · Glutathione S-transferase P: “Crystal structure of human glutathione transferase P1-1 (HGSTP1-1) that was co-crystallised in the presence…”. X-ray diffraction, 2 ligands (GSH, O7Z), 8 pockets (best druggability 0.76). MolNFT v1…

PDB: 6Y1E
Type: protein
Length: 835 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Glutathione S-transferase P
EC: 2.5.1.18
UniProt: P09211
Ligands: GSH, O7Z
Pockets: 8 · best druggability 0.76

Structure

x-ray diffraction · 2 distinct chains · 61% helix, 8% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, D	Glutathione S-transferase P (EC 2.5.1.18)	protein	209	60% helix, 9% strand	P09211
B	Glutathione S-transferase P (EC 2.5.1.18)	protein	208	62% helix, 8% strand	P09211

Ligands and binding sites

GSH · Glutathione · ligand · 4 copies · chains A, B, C, D
O7Z · 2-[[6,7-bis(chloranyl)-2-cyclopentyl-2-methyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid · ligand · 3 copies · chains A, D, B
MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 6 copies · chains A, B, C, D
PGE · Triethylene glycol · additive · 2 copies · chains C, D

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

Pockets

8 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	883	0.76	0.79	98	O7Z, GSH, MES
2	674	0.73	0.79	79	GSH
3	136	0.46	0.77	27	GSH
4	138	0.39	0.73	20	MES
5	123	0.38	0.74	19	empty

Interfaces

4 interfaces between chains.

A–B · 1321 Å² buried · 18 hydrogen bonds · protein-protein
A–D · 672 Å² buried · 8 hydrogen bonds · protein-protein
A–C · 289 Å² buried · 3 hydrogen bonds · protein-protein
C–D · 157 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

6Y1E · Crystal structure of human glutathione transferase P1-1 (hGSTP1-1) that was… · the same entry in another collection · chain A 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 P09211
Elsewhere: RCSB PDB 6Y1E · PDBe 6Y1E · UniProt P09211

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