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P450 BM3 F87A in complex with dmso

Analyse P450 BM3 F87A in complex with dmso in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
2X80
Type
protein
Length
910 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Bifunctional P-450/NADPH-P450 reductase
EC
1.14.14.1
UniProt
P14779
Ligands
HEM, ZN
Pockets
8 · best druggability 0.87

Structure

x-ray diffraction · 1 distinct chain · 53% helix, 11% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, BBifunctional P-450/NADPH-P450 reductase (EC 1.14.14.1)protein45553% helix, 11% strandP14779

Ligands and binding sites

  • HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
  • ZN · Zinc ion · metal · 3 copies · chains A, B
  • DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
18750.870.8981HEM, DMS
211880.840.85106HEM, DMS
33000.690.8331empty
42470.520.7626empty
52030.510.7726empty

Interfaces

1 interface between chains.

  • A–B · 619 Ų buried · 4 hydrogen bonds · protein-protein

Compared structures

  • 2X80 · P450 BM3 F87A in complex with DMSO · the same entry in another collection · chain A against A, TM-score 1.00
  • P14779 · AlphaFold monomer V2.0 prediction for bifunctional cytochrome P450/NADPH--P450 reductase… · a predicted model of the same protein · chain A against A, TM-score 0.99

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