MolNFT v1 · #89981 · protein

2.2A resolution structure of a firefly luciferase-benzothiazole inhibitor complex

4E5D · Luciferin 4-monooxygenase: “2.2A resolution structure of a firefly luciferase-benzothiazole inhibitor complex”. X-ray diffraction, 1 ligand (0NJ), 4 pockets (best druggability 0.71). MolNFT v1 #89981 on GenesisL1: 3D structure…

PDB: 4E5D
Type: protein
Length: 425 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Luciferin 4-monooxygenase
EC: 1.13.12.7
UniProt: P08659
Ligands: 0NJ
Pockets: 4 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 33% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Luciferin 4-monooxygenase (EC 1.13.12.7)	protein	425	33% helix, 23% strand	P08659

Ligands and binding sites

0NJ · 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole · ligand · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	208	0.71	0.87	34	0NJ
2	75	0.40	0.79	14	empty
3	63	0.30	0.75	17	empty
4	50	0.27	0.74	17	empty

Compared structures

4E5D · 2.2A resolution structure of a firefly luciferase-benzothiazole inhibitor complex · the same entry in another collection · chain A against A, TM-score 1.00
P08659 · AlphaFold monomer V2.0 prediction for luciferin 4-monooxygenase (P08659) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P08659
Elsewhere: RCSB PDB 4E5D · PDBe 4E5D · UniProt P08659

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