MolNFT v1 · #134980 · protein

Naegleria fowleri CYP51-posaconazole complex

5TL8 · Protein CYP51: “Naegleria fowleri CYP51-posaconazole complex”. X-ray diffraction, 3 ligands (HEM, X2N, CA), 6 pockets (best druggability 0.86). MolNFT v1 #134980 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5TL8
Type: protein
Length: 450 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein CYP51
Ligands: HEM, X2N, CA
Pockets: 6 · best druggability 0.86

Structure

x-ray diffraction · 1 distinct chain · 56% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Protein CYP51	protein	450	56% helix, 12% strand	—

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · chains A
X2N · Posaconazole · ligand · chains A
CA · Calcium ion · metal · 2 copies · chains A
EDO · 1,2-ethanediol · additive · 5 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	727	0.86	0.89	69	HEM, X2N
2	287	0.61	0.79	29	EDO
3	127	0.47	0.78	29	EDO
4	84	0.37	0.76	22	empty
5	58	0.35	0.78	13	EDO

Modifications

Observed in the structure: 2 modified (oxidation).

Compared structures

5TL8 · Naegleria fowleri CYP51-posaconazole 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 5TL8 · PDBe 5TL8

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