MolNFT v1 · #36867 · protein

Crystal structure of juvenile hormone esterase from manduca sexta, with otfp covalently attached

2FJ0 · Carboxylic ester hydrolase: “Crystal structure of juvenile hormone esterase from manduca sexta, with otfp covalently attached”. X-ray diffraction, 1 ligand (TFC), 6 pockets (best druggability 0.78). MolNFT v1 #36867 on GenesisL1: 3D…

PDB: 2FJ0
Type: protein
Length: 530 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Carboxylic ester hydrolase
EC: 3.1.1.-
UniProt: Q9GPG0
Ligands: TFC
Pockets: 6 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 37% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Carboxylic ester hydrolase (EC 3.1.1.-)	protein	530	37% helix, 16% strand	Q9GPG0

Ligands and binding sites

TFC · 1,1,1-trifluoro-3-(octylthio)acetone · ligand · chains A

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

Pockets

6 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	305	0.78	0.88	41	TFC
2	50	0.52	0.88	15	empty
3	152	0.52	0.79	33	empty
4	76	0.43	0.80	18	empty
5	110	0.36	0.74	22	empty

Modifications

Observed in the structure: 2 disulfide, 1 covalent (disulfide, covalent ligand).

Compared structures

2FJ0 · Crystal Structure of Juvenile Hormone Esterase from Manduca sexta, with OTFP covalently… · 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 Q9GPG0
Elsewhere: RCSB PDB 2FJ0 · PDBe 2FJ0 · UniProt Q9GPG0

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