MolNFT v1 · #83507 · protein

Crystal structure of soluble epoxide hydrolase in complex with T-aucb

3WKE · Bifunctional epoxide hydrolase 2: “Crystal structure of soluble epoxide hydrolase in complex with T-aucb”. X-ray diffraction, 3 ligands (AUB, MG, PO4), 3 pockets (best druggability 0.83). MolNFT v1 #83507 on GenesisL1: 3D structure…

PDB: 3WKE
Type: protein
Length: 546 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: AUB, MG, PO4
Pockets: 3 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 48% 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	546	48% helix, 14% strand	P34913

Ligands and binding sites

AUB · 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid · ligand · chains A
MG · Magnesium ion · metal · chains A
PO4 · Phosphate ion · ion · chains A

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

Pockets

3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	691	0.83	0.86	61	AUB
2	197	0.60	0.82	34	MG, PO4
3	426	0.60	0.75	36	empty

Compared structures

3WKE · Crystal structure of soluble epoxide hydrolase in complex with t-AUCB · 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 3WKE · PDBe 3WKE · UniProt P34913

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