MolNFT v1 · #113534 · protein

Ligand complex structure of soluble epoxide hydrolase

5AIC · Bifunctional epoxide hydrolase 2: “Ligand complex structure of soluble epoxide hydrolase”. X-ray diffraction, 2 ligands (TGX, SO4), 8 pockets (best druggability 0.80). MolNFT v1 #113534 on GenesisL1: 3D structure, binding sites and…

PDB: 5AIC
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: TGX, SO4
Pockets: 8 · best druggability 0.80

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	546	46% helix, 14% strand	P34913

Ligands and binding sites

TGX · 7-methyl-2H-1,4-benzothiazin-3(4H)-one · ligand · chains A
SO4 · Sulfate ion · ion · 2 copies · chains A
PEG · Di(hydroxyethyl)ether · additive · chains A

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

Pockets

8 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	402	0.80	0.88	31	SO4
2	181	0.71	0.88	25	TGX
3	162	0.56	0.81	28	empty
4	284	0.51	0.74	29	empty
5	199	0.47	0.75	28	empty

Compared structures

5AIC · 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 5AIC · PDBe 5AIC · UniProt P34913

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