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Structure paper

TitleInteraction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment.
Journal, issue, pagesInt J Mol Sci, Vol. 23, Year 2022
Publish dateMar 22, 2022 (structure data deposition date)
AuthorsSamuels, E.R. / Sevrioukova, I.F.
External linksInt J Mol Sci / PubMed:35806297
MethodsX-ray diffraction
Resolution2.25 - 2.9 Å
Structure data

PDB-7uf9:
CYP3A4 bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-7ufa:
CYP3A4 bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-7ufb:
CYP3A4 bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-7ufc:
Human CYP3A4 bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-7ufd:
Human CYP3A4 bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-7ufe:
Human CYP3A4 bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-7uff:
Human CYP3A4 bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-NH0:
tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-4-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

ChemComp-NI6:
tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

ChemComp-HOH:
WATER

ChemComp-NJ0:
(2R)-3-phenyl-2-({(2S)-3-phenyl-2-[2-(pyridin-3-yl)acetamido]propyl}sulfanyl)-N-[(pyridin-3-yl)methyl]propanamide

ChemComp-NJO:
(2R)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide

ChemComp-T0K:
(2S)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide

ChemComp-GOL:
GLYCEROL

ChemComp-NXR:
N-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]pyridine-3-carboxamide

ChemComp-PO4:
PHOSPHATE ION

ChemComp-NYF:
N-(2-oxo-2-{[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]amino}ethyl)pyridine-3-carboxamide

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/INHIBITOR / CYP3A4 / inhibitor / complex / OXIDOREDUCTASE / OXIDOREDUCTASE-INHIBITOR complex

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