Research workbench

Naegleria fowleri CYP51-itraconazole complex

Analyse Naegleria fowleri CYP51-itraconazole complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6AYC
Type: protein
Length: 449 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein CYP51
UniProt: A0A2H4A2U9
Ligands: HEM, 1YN
Pockets: 4 · best druggability 0.86

Structure

x-ray diffraction · 1 distinct chain · 55% helix, 11% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Protein CYP51	protein	449	55% helix, 11% strand	A0A2H4A2U9

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · chains A
1YN · 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one · 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	721	0.86	0.89	67	HEM, 1YN
2	294	0.61	0.79	30	empty
3	142	0.49	0.78	29	empty
4	128	0.43	0.76	28	empty

Compared structures

6AYC · Naegleria fowleri CYP51-itraconazole 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 A0A2H4A2U9
Elsewhere: RCSB PDB 6AYC · PDBe 6AYC · UniProt A0A2H4A2U9

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