MolNFT v1 · #77253 · protein

Crystal structure of mycobacterium smegmatis CYP164A2 with econazole bound

3R9C · Cytochrome P450 164A2: “Crystal structure of mycobacterium smegmatis CYP164A2 with econazole bound”. X-ray diffraction, 3 ligands (ECL, HEM, NA), 3 pockets (best druggability 0.86). MolNFT v1 #77253 on GenesisL1: 3D structure…

PDB: 3R9C
Type: protein
Length: 400 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cytochrome P450 164A2
EC: 1.14.-.-
UniProt: A0R5U2
Ligands: ECL, HEM, NA
Pockets: 3 · best druggability 0.86

Structure

x-ray diffraction · 1 distinct chain · 57% helix, 9% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cytochrome P450 164A2 (EC 1.14.-.-)	protein	400	57% helix, 9% strand	A0R5U2

Ligands and binding sites

ECL · 1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl) ethyl]-1H-imidazole · ligand · 2 copies · chains A
HEM · Protoporphyrin IX containing Fe · ligand · chains A
NA · Sodium ion · metal · chains A
EDO · 1,2-ethanediol · additive · 6 copies · 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	1055	0.86	0.87	93	HEM, ECL, NA
2	56	0.38	0.80	16	empty
3	52	0.29	0.75	12	empty

Compared structures

3R9C · Crystal structure of Mycobacterium smegmatis CYP164A2 with Econazole bound · 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 A0R5U2
Elsewhere: RCSB PDB 3R9C · PDBe 3R9C · UniProt A0R5U2

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