MolNFT v1 · #53450 · protein

X-ray structure of CYP51 from the human pathogen trypanosoma brucei in complex with fluconazole

2WV2 · Lanosterol 14-alpha-demethylase: “X-ray structure of CYP51 from the human pathogen trypanosoma brucei in complex with fluconazole”. X-ray diffraction, 2 ligands (TPF, HEM), 6 pockets (best druggability 0.85). MolNFT v1 #53450 on…

PDB: 2WV2
Type: protein
Length: 443 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Lanosterol 14-alpha-demethylase
EC: 1.14.13.70
UniProt: Q385E8
Ligands: TPF, HEM
Pockets: 6 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 52% helix, 11% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Lanosterol 14-alpha-demethylase (EC 1.14.13.70)	protein	443	52% helix, 11% strand	Q385E8

Ligands and binding sites

TPF · 2-(2,4-difluorophenyl)-1,3-di(1h-1,2,4-triazol-1-yl)propan-2-ol · ligand · 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

6 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	862	0.85	0.86	74	TPF, HEM
2	75	0.44	0.81	12	empty
3	99	0.43	0.78	23	empty
4	78	0.34	0.75	16	empty
5	63	0.33	0.76	16	empty

Compared structures

2WV2 · X-ray structure of CYP51 from the human pathogen Trypanosoma brucei in complex with… · 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 Q385E8
Elsewhere: RCSB PDB 2WV2 · PDBe 2WV2 · UniProt Q385E8

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