MolNFT v1 · #143389 · protein

Naegleria fowleri CYP51-fluconazole complex

6AY4 · CYP51, sterol 14ALPHA-demethylase: “Naegleria fowleri CYP51-fluconazole complex”. X-ray diffraction, 2 ligands (HEM, TPF), 6 pockets (best druggability 0.85). MolNFT v1 #143389 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 6AY4
Type: protein
Length: 450 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: CYP51, sterol 14ALPHA-demethylase
Ligands: HEM, TPF
Pockets: 6 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 54% helix, 11% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	CYP51, sterol 14ALPHA-demethylase	protein	450	54% helix, 11% strand	—

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
EDO · 1,2-ethanediol · additive · 4 copies · 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	740	0.85	0.88	68	HEM, TPF
2	292	0.61	0.79	32	EDO
3	141	0.47	0.78	29	EDO
4	145	0.47	0.77	26	empty
5	62	0.36	0.78	13	empty

Compared structures

6AY4 · Naegleria fowleri CYP51-fluconazole 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
Elsewhere: RCSB PDB 6AY4 · PDBe 6AY4

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