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Structure of P450 raua (CYP1050A1) complexed with a biosynthetic intermediate of aurachin re

Analyse Structure of P450 raua (CYP1050A1) complexed with a biosynthetic intermediate… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3WEC
Type: protein
Length: 401 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cytochrome P450
UniProt: S6BVH1
Ligands: HEM, AUI
Pockets: 5 · best druggability 0.87

Structure

x-ray diffraction · 1 distinct chain · 53% helix, 9% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cytochrome P450	protein	401	53% helix, 9% strand	S6BVH1

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · chains A
AUI · 3-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2-methylquinolin-4(1H)-one · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

5 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	613	0.87	0.92	55	HEM, AUI
2	149	0.66	0.87	35	empty
3	178	0.48	0.76	32	empty
4	51	0.30	0.76	16	empty
5	50	0.28	0.75	14	empty

Compared structures

3WEC · Structure of P450 RauA (CYP1050A1) complexed with a biosynthetic intermediate of aurachin… · the same entry in another collection · chain A against A, TM-score 1.00

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Every structure of UniProt S6BVH1
Elsewhere: RCSB PDB 3WEC · PDBe 3WEC · UniProt S6BVH1

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