MolNFT v1 · #177235 · protein

Crystal structure of aedes aegypti noppera-bo, glutathione S- transferase epsilon 8, in daidzein- and glutathione-bound form

7EBU · Glutathione transferase: “Crystal structure of aedes aegypti noppera-bo, glutathione S- transferase epsilon 8, in daidzein- and…”. X-ray diffraction, 3 ligands (GSH, ZF1, CA), 8 pockets (best druggability 0.79). MolNFT v1 #177235 on…

PDB: 7EBU
Type: protein
Length: 873 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Glutathione transferase
UniProt: A0A1S4FIB3
Ligands: GSH, ZF1, CA
Pockets: 8 · best druggability 0.79

Structure

x-ray diffraction · 4 distinct chains · 59% helix, 7% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Glutathione transferase	protein	218	58% helix, 7% strand	A0A1S4FIB3
B	Glutathione transferase	protein	221	58% helix, 7% strand	A0A1S4FIB3
C	Glutathione transferase	protein	215	60% helix, 7% strand	A0A1S4FIB3
D	Glutathione transferase	protein	219	59% helix, 7% strand	A0A1S4FIB3

Ligands and binding sites

GSH · Glutathione · ligand · 4 copies · chains A, B, C, D
ZF1 · 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one · ligand · 4 copies · chains A, B, C, D
CA · Calcium ion · metal · 8 copies · chains A, B, 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, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	869	0.79	0.81	112	empty
2	442	0.68	0.80	43	GSH, ZF1
3	267	0.61	0.79	28	CA
4	271	0.61	0.79	27	GSH, ZF1
5	170	0.60	0.82	28	empty

Interfaces

6 interfaces between chains.

B–C · 493 Å² buried · 7 hydrogen bonds · protein-protein
A–B · 394 Å² buried · 14 hydrogen bonds · protein-protein
B–D · 380 Å² buried · 3 hydrogen bonds · protein-protein
A–D · 308 Å² buried · 5 hydrogen bonds · protein-protein
C–D · 290 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

7EBU · Crystal structure of Aedes aegypti Noppera-bo, glutathione S-transferase epsilon 8, in… · 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 A0A1S4FIB3
Elsewhere: RCSB PDB 7EBU · PDBe 7EBU · UniProt A0A1S4FIB3

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