MolNFT v2 · #198885 · protein

Crystal structure of the P450 BM3 heme domain mutant F87L in complex with N-imidazolyl-hexanoyl-L-phenylalanine, styrene and hydroxylamine

7WDE · Bifunctional cytochrome P450/NADPH--P450 reductase: “Crystal structure of the P450 BM3 heme domain mutant F87L in complex with…”. X-ray diffraction at 2.11, 4 ligands (IC6, SYN, HEM), 6 pockets (best druggability 0.88). MolNFT v2…

PDB: 7WDE
Type: protein
Length: 898 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 2.11
Source: Priestia megaterium
Molecule: Bifunctional cytochrome P450/NADPH--P450 reductase
EC: 1.14.14.1, 1.6.2.4
UniProt: A0A1Q8UP87
Ligands: IC6, SYN, HEM, HOA
Pockets: 6 · best druggability 0.88

Structure

x-ray diffraction · resolution 2.11 · 2 distinct chains · 54% helix, 11% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Bifunctional cytochrome P450/NADPH--P450 reductase (EC 1.14.14.1, 1.6.2.4)	protein	449	54% helix, 11% strand	A0A1Q8UP87
B	Bifunctional cytochrome P450/NADPH--P450 reductase (EC 1.14.14.1, 1.6.2.4)	protein	449	53% helix, 11% strand	A0A1Q8UP87

Ligands and binding sites

IC6 · (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid · ligand · 4 copies · chains A, B
SYN · ethenylbenzene · ligand · 4 copies · chains A
HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
HOA · Hydroxyamine · ligand · 2 copies · chains A, B
GOL · Glycerol · additive · 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, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	666	0.88	0.92	84	HEM, IC6, HOA
2	724	0.87	0.91	78	HEM, IC6, HOA
3	199	0.72	0.89	38	empty
4	248	0.60	0.80	31	SYN
5	224	0.59	0.80	26	empty

Interfaces

1 interface between chains.

A–B · 672 Å² buried · 4 hydrogen bonds · protein-protein

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 A0A1Q8UP87
Elsewhere: RCSB PDB 7WDE · PDBe 7WDE · UniProt A0A1Q8UP87

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