MolNFT v1 · #41036 · protein

Deacetoxycephalosporin C synthase complexed with 5-hydroxy- 4-keto valeric acid

2JB8 · Deacetoxycephalosporin C synthetase: “Deacetoxycephalosporin C synthase complexed with 5-hydroxy- 4-keto valeric acid”. X-ray diffraction, 2 ligands (HKV, FE), 1 pocket (best druggability 0.59). MolNFT v1 #41036 on GenesisL1: 3D…

PDB: 2JB8
Type: protein
Length: 273 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Deacetoxycephalosporin C synthetase
EC: 1.14.20.1
UniProt: P18548
Ligands: HKV, FE
Pockets: 1 · best druggability 0.59

Structure

x-ray diffraction · 1 distinct chain · 32% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Deacetoxycephalosporin C synthetase (EC 1.14.20.1)	protein	273	32% helix, 26% strand	P18548

Ligands and binding sites

HKV · 4,5-dioxopentanoic acid · ligand · chains A
FE · Fe (III) ion · metal · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	181	0.59	0.81	25	HKV

Compared structures

2JB8 · Deacetoxycephalosporin C synthase complexed with 5-hydroxy-4-keto valeric acid · the same entry in another collection · chain A against A, TM-score 1.00
P18548 · AlphaFold monomer V2.0 prediction for deacetoxycephalosporin C synthase (P18548) · a predicted model of the same protein · chain A against A, TM-score 0.91

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 P18548
Elsewhere: RCSB PDB 2JB8 · PDBe 2JB8 · UniProt P18548

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