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Cytochrome P450 (cyp) 2C9 TCA007 inhibitor complex

Analyse Cytochrome P450 (cyp) 2C9 TCA007 inhibitor complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
5W0C
Type
protein
Length
464 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Cytochrome P450 2C9
EC
1.14.13.-, 1.14.13.80, 1.14.13.48, 1.14.13.49, 1.14.99.38
UniProt
P11712
Ligands
HEM, 9W6
Pockets
3 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 50% helix, 11% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACytochrome P450 2C9 (EC 1.14.13.-, 1.14.13.80, 1.14.13.48, 1.14.13.49, 1.14.99.38)protein46450% helix, 11% strandP11712

Ligands and binding sites

  • HEM · Protoporphyrin IX containing Fe · ligand · chains A
  • 9W6 · Ethyl {2-[([1,3]thiazolo[4,5-c]pyridine-2-carbonyl) amino]thiophene-3-carbonyl}carbamate · ligand · chains A
  • GOL · Glycerol · additive · 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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
111390.850.85100HEM, 9W6, GOL
21590.410.7422empty
3860.400.7819empty

Compared structures

  • 5W0C · Cytochrome P450 (CYP) 2C9 TCA007 Inhibitor Complex · the same entry in another collection · chain A against A, TM-score 1.00
  • P11712 · AlphaFold monomer V2.0 prediction for cytochrome P450 2C9 (P11712) · a predicted model of the same protein · chain A against A, TM-score 0.91

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