MolNFT v1 · #52992 · protein

Interaction of mycobacterium tuberculosis CYP130 with heterocyclic arylamines

2WHF · Putative cytochrome P450 130: “Interaction of mycobacterium tuberculosis CYP130 with heterocyclic arylamines”. X-ray diffraction, 2 ligands (II4, HEM), 4 pockets (best druggability 0.82). MolNFT v1 #52992 on GenesisL1: 3D structure…

PDB: 2WHF
Type: protein
Length: 394 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Putative cytochrome P450 130
EC: 1.14.-.-
UniProt: Q11062
Ligands: II4, HEM
Pockets: 4 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 53% helix, 11% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Putative cytochrome P450 130 (EC 1.14.-.-)	protein	394	53% helix, 11% strand	Q11062

Ligands and binding sites

II4 · 1-(3-methylphenyl)-1H-benzimidazol-5-amine · ligand · 2 copies · chains A
HEM · Protoporphyrin IX containing Fe · 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	762	0.82	0.85	70	HEM, II4
2	58	0.58	0.90	18	empty
3	53	0.41	0.82	14	empty
4	68	0.31	0.74	19	empty

Compared structures

2WHF · Interaction of Mycobacterium tuberculosis CYP130 with heterocyclic arylamines · 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 Q11062
Elsewhere: RCSB PDB 2WHF · PDBe 2WHF · UniProt Q11062

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