MolNFT v1 · #118126 · protein

Saccharomyces cerevisiae CYP51 (lanosterol 14-alpha demethylase) T322I mutant complexed with fluconazole

5ESM: “Saccharomyces cerevisiae CYP51 (lanosterol 14-alpha demethylase) T322I mutant complexed with fluconazole”. X-ray diffraction, 2 ligands (HEM, TPF), 4 pockets (best druggability 0.87). MolNFT v1 #118126 on GenesisL1: 3D structure…

PDB: 5ESM
Type: protein
Length: 528 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: A6ZSR0
Ligands: HEM, TPF
Pockets: 4 · best druggability 0.87

Structure

x-ray diffraction · 1 distinct chain · 51% helix, 11% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Lanosterol 14-alpha demethylase (EC 1.14.13.70)	protein	528	51% helix, 11% strand	A6ZSR0

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

4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	841	0.87	0.89	79	HEM, TPF
2	216	0.59	0.80	36	empty
3	251	0.58	0.78	32	empty
4	134	0.45	0.76	21	empty

Compared structures

5ESM · Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) T322I mutant complexed… · 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 A6ZSR0
Elsewhere: RCSB PDB 5ESM · PDBe 5ESM · UniProt A6ZSR0

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