MolNFT v1 · #113533 · protein

Ligand complex structure of soluble epoxide hydrolase

5AIB · Bifunctional epoxide hydrolase 2: “Ligand complex structure of soluble epoxide hydrolase”. X-ray diffraction, 2 ligands (KJU, SO4), 4 pockets (best druggability 0.79). MolNFT v1 #113533 on GenesisL1: 3D structure, binding sites and…

PDB: 5AIB
Type: protein
Length: 547 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bifunctional epoxide hydrolase 2
EC: 3.3.2.10, 3.1.3.76
UniProt: P34913
Ligands: KJU, SO4
Pockets: 4 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 46% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Bifunctional epoxide hydrolase 2 (EC 3.3.2.10, 3.1.3.76)	protein	547	46% helix, 14% strand	P34913

Ligands and binding sites

KJU · 6-chloro-2H-1,4-benzoxazin-3(4H)-one · ligand · chains A
SO4 · Sulfate ion · ion · 3 copies · chains A

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

Pockets

4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	414	0.79	0.87	30	SO4
2	167	0.73	0.90	29	KJU
3	264	0.65	0.82	32	empty
4	491	0.60	0.74	37	empty

Compared structures

5AIB · ligand complex structure of soluble epoxide hydrolase · 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 P34913
Elsewhere: RCSB PDB 5AIB · PDBe 5AIB · UniProt P34913

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