Research workbench

Evolved variant of cytochrome P450 (BM3, CYP102A1)

Analyse Evolved variant of cytochrome P450 (BM3, CYP102A1) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3QI8
Type: protein
Length: 876 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Evolved cytochrome P450 variant (22A3)
EC: 1.14.14.1
Ligands: HEM
Pockets: 7 · best druggability 0.88

Structure

x-ray diffraction · 2 distinct chains · 47% helix, 11% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B	Evolved cytochrome P450 variant (22A3) (EC 1.14.14.1)	protein	452	46% helix, 11% strand	—
A	Evolved cytochrome P450 variant (22A3) (EC 1.14.14.1)	protein	424	47% helix, 11% strand	—

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B

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

Pockets

7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	801	0.88	0.91	87	HEM
2	1149	0.84	0.85	128	HEM
3	176	0.64	0.84	22	empty
4	161	0.61	0.84	24	empty
5	155	0.51	0.79	22	empty

Interfaces

1 interface between chains.

B–A · 1056 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

3QI8 · Evolved variant of cytochrome P450 (BM3, CYP102A1) · the same entry in another collection · chain B against B, 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 3QI8 · PDBe 3QI8

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