MolNFT v1 · #67830 · protein

Crystal structure of mycobacterium tuberculosis cytochrome P450 CYP125 in complex with econazole

3IW2: “Crystal structure of mycobacterium tuberculosis cytochrome P450 CYP125 in complex with econazole”. X-ray diffraction, 2 ligands (EKO, HEM), 3 pockets (best druggability 0.83). MolNFT v1 #67830 on GenesisL1: 3D structure, binding…

PDB: 3IW2
Type: protein
Length: 398 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cytochrome P450 CYP125
EC: 1.14.-.-
UniProt: P63709
Ligands: EKO, HEM
Pockets: 3 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 49% helix, 11% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cytochrome P450 CYP125 (EC 1.14.-.-)	protein	398	49% helix, 11% strand	P63709

Ligands and binding sites

EKO · 4-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole · ligand · chains A
HEM · Protoporphyrin IX containing Fe · 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	687	0.83	0.87	77	EKO, HEM
2	108	0.47	0.80	25	empty
3	129	0.39	0.74	20	empty

Compared structures

3IW2 · Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with… · 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 P63709
Elsewhere: RCSB PDB 3IW2 · PDBe 3IW2 · UniProt P63709

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