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Crystal structure of a cytochrome P450 2A6 in complex with a monoterpene - sabinene.

X-ray diffraction
2.61Å resolution
PDB entry 4rui coloured by chain, front view.
PDB entry 4rui coloured by chain, side view.
PDB entry 4rui coloured by chain, top view.
Source organism: Homo sapiens
Assembly composition:
monomeric (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Cytochrome P450 2A6
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Multimeric state: monomeric
Accessible surface area: 18087.6 Å2
Buried surface area: 1240.06 Å2
Dissociation area: 620.03 Å2
Dissociation energy (ΔGdiss): 16.75 kcal/mol
Dissociation entropy (TΔSdiss): 5.87 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-145860
Monomeric assembly 1 of PDB entry 4rui coloured by chemically distinct molecules, front view.
Monomeric assembly 1 of PDB entry 4rui coloured by chemically distinct molecules, side view.
Monomeric assembly 1 of PDB entry 4rui coloured by chemically distinct molecules, top view.
    Assembly 1
Confidence : 85%
No. subunits : 1
Symmetry : None
More details
3DComplex & QSbio predictionx
No. subunits : Unclear
Symmetry : Unclear
Evidence : This biological assembly agrees with the prediction of PISA but not of EPPIC
Assembly 2
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Assembly Name: Cytochrome P450 2A6
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Multimeric state: monomeric
Accessible surface area: 18276.67 Å2
Buried surface area: 1235.19 Å2
Dissociation area: 617.6 Å2
Dissociation energy (ΔGdiss): 17.06 kcal/mol
Dissociation entropy (TΔSdiss): 5.88 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-145860
Monomeric assembly 2 of PDB entry 4rui coloured by chemically distinct molecules, front view.
Monomeric assembly 2 of PDB entry 4rui coloured by chemically distinct molecules, side view.
Monomeric assembly 2 of PDB entry 4rui coloured by chemically distinct molecules, top view.
    Assembly 2
Confidence : 85%
No. subunits : 1
Symmetry : None
More details
3DComplex & QSbio predictionx
No. subunits : Unclear
Symmetry : Unclear
Evidence : This biological assembly agrees with the prediction of PISA but not of EPPIC
Assembly 3
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Assembly Name: Cytochrome P450 2A6
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Multimeric state: monomeric
Accessible surface area: 18298.49 Å2
Buried surface area: 1238.84 Å2
Dissociation area: 619.42 Å2
Dissociation energy (ΔGdiss): 17.42 kcal/mol
Dissociation entropy (TΔSdiss): 5.87 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-145860
Monomeric assembly 3 of PDB entry 4rui coloured by chemically distinct molecules, front view.
Monomeric assembly 3 of PDB entry 4rui coloured by chemically distinct molecules, side view.
Monomeric assembly 3 of PDB entry 4rui coloured by chemically distinct molecules, top view.
    Assembly 3
Confidence : 85%
No. subunits : 1
Symmetry : None
More details
3DComplex & QSbio predictionx
No. subunits : Unclear
Symmetry : Unclear
Evidence : This biological assembly agrees with the prediction of PISA but not of EPPIC
Assembly 4
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Assembly Name: Cytochrome P450 2A6
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Multimeric state: monomeric
Accessible surface area: 17889.6 Å2
Buried surface area: 1245.3 Å2
Dissociation area: 622.65 Å2
Dissociation energy (ΔGdiss): 18.14 kcal/mol
Dissociation entropy (TΔSdiss): 5.87 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-145860
Monomeric assembly 4 of PDB entry 4rui coloured by chemically distinct molecules, front view.
Monomeric assembly 4 of PDB entry 4rui coloured by chemically distinct molecules, side view.
Monomeric assembly 4 of PDB entry 4rui coloured by chemically distinct molecules, top view.
    Assembly 4
Confidence : 85%
No. subunits : 1
Symmetry : None
More details
3DComplex & QSbio predictionx
No. subunits : Unclear
Symmetry : Unclear
Evidence : This biological assembly agrees with the prediction of PISA but not of EPPIC
Assembly 5
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Assembly Name: Cytochrome P450 2A6
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Multimeric state: monomeric
Accessible surface area: 18593.75 Å2
Buried surface area: 1261.06 Å2
Dissociation area: 630.53 Å2
Dissociation energy (ΔGdiss): 16.68 kcal/mol
Dissociation entropy (TΔSdiss): 5.87 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-145860
Monomeric assembly 5 of PDB entry 4rui coloured by chemically distinct molecules, front view.
Monomeric assembly 5 of PDB entry 4rui coloured by chemically distinct molecules, side view.
Monomeric assembly 5 of PDB entry 4rui coloured by chemically distinct molecules, top view.
    Assembly 5
Confidence : 85%
No. subunits : 1
Symmetry : None
More details
3DComplex & QSbio predictionx
No. subunits : Unclear
Symmetry : Unclear
Evidence : This biological assembly agrees with the prediction of PISA but not of EPPIC
Assembly 6
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Assembly Name: Cytochrome P450 2A6
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Multimeric state: monomeric
Accessible surface area: 18086.5 Å2
Buried surface area: 1246.22 Å2
Dissociation area: 623.11 Å2
Dissociation energy (ΔGdiss): 17.4 kcal/mol
Dissociation entropy (TΔSdiss): 5.88 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-145860
Monomeric assembly 6 of PDB entry 4rui coloured by chemically distinct molecules, front view.
Monomeric assembly 6 of PDB entry 4rui coloured by chemically distinct molecules, side view.
Monomeric assembly 6 of PDB entry 4rui coloured by chemically distinct molecules, top view.
    Assembly 6
Confidence : 85%
No. subunits : 1
Symmetry : None
More details
3DComplex & QSbio predictionx
No. subunits : Unclear
Symmetry : Unclear
Evidence : This biological assembly agrees with the prediction of PISA but not of EPPIC

Macromolecules

Cytochrome P450 2A6
Chains: A, B, C, D, E, F
Length: 476 amino acids
Theoretical weight: 54.67 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P11509 (Residues: 29-494; Coverage: 94%)
Gene names: CYP2A3, CYP2A6
Pfam: Cytochrome P450
InterPro:
CATH: Cytochrome P450
Cytochrome P450 2A6 in PDB entry 4rui, assembly 1, front view.
Cytochrome P450 2A6 in PDB entry 4rui, assembly 1, side view.
Cytochrome P450 2A6 in PDB entry 4rui, assembly 1, top view.
PDBe-KB: UniProt Coverage View: P11509  
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