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Crystal structure of CYP3A4 ligated to pyridine-substituted desoxyritonavir

X-ray diffraction
2.9Å resolution
PDB entry 4i4h coloured by chain, front view.
PDB entry 4i4h coloured by chain, side view.
PDB entry 4i4h coloured by chain, top view.
Source organism: Homo sapiens
Assemblies composition:
monomeric (preferred)
homo tetramer
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Cytochrome P450 3A4
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Multimeric state: monomeric
Accessible surface area: 19989.68 Å2
Buried surface area: 1204.04 Å2
Dissociation area: 602.02 Å2
Dissociation energy (ΔGdiss): 19.86 kcal/mol
Dissociation entropy (TΔSdiss): 5.87 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-140289
Assembly 2
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Assembly Name: Cytochrome P450 3A4
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Multimeric state: homo tetramer
Accessible surface area: 74679.44 Å2
Buried surface area: 10071.35 Å2
Dissociation area: 2,629.02 Å2
Dissociation energy (ΔGdiss): 17.86 kcal/mol
Dissociation entropy (TΔSdiss): 44.65 kcal/mol
Symmetry number: 4
PDBe Complex ID: PDB-CPX-140292

Macromolecules

Cytochrome P450 3A4
Chain: A
Length: 487 amino acids
Theoretical weight: 55.76 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P08684 (Residues: 21-503; Coverage: 96%)
Gene names: CYP3A3, CYP3A4
Pfam: Cytochrome P450
InterPro:
CATH: Cytochrome P450
Cytochrome P450 3A4 in PDB entry 4i4h, assembly 1, front view.
Cytochrome P450 3A4 in PDB entry 4i4h, assembly 1, side view.
Cytochrome P450 3A4 in PDB entry 4i4h, assembly 1, top view.
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