MolNFT v1 · #64341 · protein

Complex of aspergillus niger epoxide hydrolase with valpromide (2- propylpentanamide)

3G0I: “Complex of aspergillus niger epoxide hydrolase with valpromide (2- propylpentanamide)”. X-ray diffraction, 1 ligand (VPR), 8 pockets (best druggability 0.68). MolNFT v1 #64341 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 3G0I
Type: protein
Length: 770 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Epoxide hydrolase
EC: 3.3.2.9
UniProt: Q9UR30
Ligands: VPR
Pockets: 8 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Epoxide hydrolase (EC 3.3.2.9)	protein	385	45% helix, 15% strand	Q9UR30

Ligands and binding sites

VPR · 2-propylpentanamide · ligand · 2 copies · chains A, B

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	329	0.68	0.82	40	VPR
2	319	0.68	0.82	38	VPR
3	213	0.50	0.76	27	empty
4	88	0.46	0.81	20	empty
5	133	0.44	0.77	18	empty

Interfaces

1 interface between chains.

A–B · 2436 Å² buried · 29 hydrogen bonds · protein-protein

Compared structures

3G0I · Complex of Aspergillus niger epoxide hydrolase with valpromide (2-propylpentanamide) · 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 Q9UR30
Elsewhere: RCSB PDB 3G0I · PDBe 3G0I · UniProt Q9UR30

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