MolNFT v1 · #52419 · protein

CYP51 of M. tuberculosis bound to an inhibitor 3-{[(4-methylphenyl) SULFONYL]AMINO}PROPYL pyridin-4-ylcarbamate

2W0B · Cytochrome P450 51: “CYP51 of M. tuberculosis bound to an inhibitor 3-{[(4-methylphenyl) SULFONYL]AMINO}PROPYL…”. X-ray diffraction, 2 ligands (HEM, CMW), 4 pockets (best druggability 0.83). MolNFT v1 #52419 on GenesisL1: 3D…

PDB: 2W0B
Type: protein
Length: 440 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cytochrome P450 51
EC: 1.14.13.70
UniProt: P0A512
Ligands: HEM, CMW
Pockets: 4 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 53% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cytochrome P450 51 (EC 1.14.13.70)	protein	440	53% helix, 12% strand	P0A512

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · chains A
CMW · 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate · 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	903	0.83	0.85	84	HEM, CMW
2	73	0.37	0.77	18	empty
3	80	0.36	0.75	19	empty
4	51	0.33	0.78	9	empty

Compared structures

2W0B · CYP51 of M. tuberculosis bound to an inhibitor 3-{[(4-METHYLPHENYL)SULFONYL]AMINO}PROPYL… · 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 P0A512
Elsewhere: RCSB PDB 2W0B · PDBe 2W0B · UniProt P0A512

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