4K9W
 
 | | Complex of human CYP3A4 with a desoxyritonavir analog | | Descriptor: | Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2013-04-21 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.399 Å) | | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
|
|
1Q1R
 | |
4K9U
 | | Complex of human CYP3A4 with a desoxyritonavir analog | | Descriptor: | Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2013-04-21 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
|
|
4K9X
 | | Complex of human CYP3A4 with a desoxyritonavir analog | | Descriptor: | 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2013-04-21 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
|
|
4K9T
 | | Complex of CYP3A4 with a desoxyritonavir analog | | Descriptor: | Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2013-04-21 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
|
|
7UFE
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, GLYCEROL, 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, ... | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-03-22 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment.
Int J Mol Sci, 23, 2022
|
|
4K9V
 | | Complex of CYP3A4 with a desoxyritonavir analog | | Descriptor: | 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2013-04-21 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
|
|
8DYC
 | | Human CYP3A4 bound to a substrate | | Descriptor: | 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione, Cytochrome P450 3A4, GLYCEROL, ... | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-08-04 | | Release date: | 2022-10-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of CYP3A4 Complexed with Fluorol Identifies the Substrate Access Channel as a High-Affinity Ligand Binding Site.
Int J Mol Sci, 23, 2022
|
|
5FS8
 | |
5FS6
 | |
8EWP
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
|
|
8EWQ
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]benzamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
|
|
8EWE
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-22 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
|
|
8EXB
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-3-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
|
|
8EWS
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
|
|
8EWR
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
|
|
8EWN
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
|
|
8EWD
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-22 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
|
|
8EWL
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
|
|
8EWM
 | | Crystal structure of CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methylidene]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
|
|
1XLN
 | |
1XLO
 | |
7UAZ
 | | Crystal structure of human CYP3A4 with the caged inhibitor | | Descriptor: | (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-03-14 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy.
Inorg.Chem., 61, 2022
|
|
7UAY
 | | Crystal structure of human CYP3A4 with the caged inhibitor | | Descriptor: | (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-03-14 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy.
Inorg.Chem., 61, 2022
|
|
7UFD
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | (2S)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-03-22 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment.
Int J Mol Sci, 23, 2022
|
|
