MolNFT v1 · #69154 · protein

Crystal structure of sterol 14ALPHA-demethylase (CYP51) from trypanosoma cruzi in complex with inhibitor fluconazole

3KHM · Sterol 14 alpha-demethylase: “Crystal structure of sterol 14ALPHA-demethylase (CYP51) from trypanosoma cruzi in complex with inhibitor…”. X-ray diffraction, 2 ligands (HEM, TPF), 3 pockets (best druggability 0.84). MolNFT v1 #69154…

PDB: 3KHM
Type: protein
Length: 441 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Sterol 14 alpha-demethylase
EC: 1.14.13.70
UniProt: Q5I4E1
Ligands: HEM, TPF
Pockets: 3 · best druggability 0.84

Structure

x-ray diffraction · 1 distinct chain · 50% helix, 11% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Sterol 14 alpha-demethylase (EC 1.14.13.70)	protein	441	50% helix, 11% strand	Q5I4E1

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · chains A
TPF · 2-(2,4-difluorophenyl)-1,3-di(1h-1,2,4-triazol-1-yl)propan-2-ol · ligand · chains A

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

Pockets

3 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	1112	0.84	0.85	99	HEM, TPF
2	60	0.30	0.75	16	empty
3	59	0.29	0.74	13	empty

Compared structures

3KHM · Crystal structure of sterol 14alpha-demethylase (CYP51) from Trypanosoma cruzi in complex… · 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 Q5I4E1
Elsewhere: RCSB PDB 3KHM · PDBe 3KHM · UniProt Q5I4E1

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