UniProt P08684
Cytochrome P450 3A4 (P08684)
Cytochrome P450 3A4 (UniProt P08684), EC 1.14.13.-, 1.14.13.157: 149 experimental structures and 1 predicted model on GenesisL1, 68 ligands bound, 180 pockets. Binding sites, druggability and experiment against prediction…
- UniProt
- P08684
- Protein
- Cytochrome P450 3A4
- EC
- 1.14.13.-, 1.14.13.157, 1.14.13.32, 1.14.13.67, 1.14.13.9, 1.14.13.97, 1.14.14.-, 1.14.14.1, 1.14.14.55, 1.14.14.56, 1.14.14.73
- Experimental structures
- 149
- Predicted models
- 1
- Ligands
- 68
- Pockets
- 180 · 34 records with a druggable one
Structures
150 records of P08684 in the MolNFT archive: 149 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 1TQN | Crystal Structure of Human Microsomal P450 3A4 | x-ray diffraction | A | — | — |
| 1TQN | Crystal structure of human microsomal P450 3A4 | x-ray diffraction | A | — | — |
| 1W0E | Crystal structure of human cytochrome P450 3A4 | x-ray diffraction | A | — | — |
| 1W0E | Crystal structure of human cytochrome P450 3A4 | x-ray diffraction | A | — | — |
| 1W0F | Crystal structure of human cytochrome P450 3A4 | x-ray diffraction | A | — | — |
| 1W0F | Crystal structure of human cytochrome P450 3A4 | x-ray diffraction | A | — | — |
| 1W0G | Crystal structure of human cytochrome P450 3A4 | x-ray diffraction | A | — | — |
| 1W0G | Crystal structure of human cytochrome P450 3A4 | x-ray diffraction | A | — | — |
| 2J0D | Crystal structure of human P450 3A4 in complex with erythromycin | x-ray diffraction | A, B | — | — |
| 2J0D | Crystal structure of human P450 3A4 in complex with erythromycin | x-ray diffraction | A, B | — | — |
| 2V0M | Crystal structure of human P450 3A4 in complex with ketoconazole | x-ray diffraction | A, B, C, D | — | — |
| 2V0M | Crystal structure of human P450 3A4 in complex with ketoconazole | x-ray diffraction | A, B, C, D | — | — |
| 3NXU | Crystal structure of human cytochrome P4503A4 bound to an inhibitor ritonavir | x-ray diffraction | A, B | — | — |
| 3NXU | Crystal structure of human cytochrome P4503A4 bound to an inhibitor ritonavir | x-ray diffraction | A, B | — | — |
| 3TJS | Crystal Structure of the complex between human cytochrome P450 3A4 and… | x-ray diffraction | A | — | — |
| 3TJS | Crystal structure of the complex between human cytochrome P450 3A4 and… | x-ray diffraction | A | — | — |
| 3UA1 | Crystal structure of the cytochrome P4503A4-bromoergocryptine complex | x-ray diffraction | A | — | — |
| 3UA1 | Crystal structure of the cytochrome P4503A4-bromoergocryptine complex | x-ray diffraction | A | — | — |
| 4D6Z | Cytochrome P450 3A4 bound to imidazole and an inhibitor | x-ray diffraction | A | — | — |
| 4D6Z | Cytochrome P450 3A4 bound to imidazole and an inhibitor | x-ray diffraction | A | — | — |
| 4D75 | Cytochrome P450 3A4 bound to an inhibitor | x-ray diffraction | A | — | — |
| 4D75 | Cytochrome P450 3A4 bound to an inhibitor | x-ray diffraction | A | — | — |
| 4D78 | Cytochrome P450 3A4 bound to an inhibitor | x-ray diffraction | A | — | — |
| 4D78 | Cytochrome P450 3A4 bound to an inhibitor | x-ray diffraction | A | — | — |
| 4D7D | Cytochrome P450 3A4 bound to an inhibitor | x-ray diffraction | A | — | — |
| 4D7D | Cytochrome P450 3A4 bound to an inhibitor | x-ray diffraction | A | — | — |
| 4I3Q | Crystal structure of human CYP3A4 coordinated to a water molecule | x-ray diffraction | A | — | — |
| 4I3Q | Crystal structure of human CYP3A4 coordinated to a water molecule | x-ray diffraction | A | — | — |
| 4I4G | Crystal structure of CYP3A4 ligated to oxazole-substituted desoxyritonavir | x-ray diffraction | A | — | — |
| 4I4G | Crystal structure of CYP3A4 ligated to oxazole-substituted desoxyritonavir | x-ray diffraction | A | — | — |
| 4I4H | Crystal structure of CYP3A4 ligated to pyridine-substituted desoxyritonavir | x-ray diffraction | A | — | — |
| 4I4H | Crystal structure of CYP3A4 ligated to pyridine-substituted desoxyritonavir | x-ray diffraction | A | — | — |
| 4K9T | Complex of CYP3A4 with a desoxyritonavir analog | x-ray diffraction | A | — | — |
| 4K9T | Complex of CYP3A4 with a desoxyritonavir analog | x-ray diffraction | A | — | — |
| 4K9U | Complex of human CYP3A4 with a desoxyritonavir analog | x-ray diffraction | A | — | — |
| 4K9U | Complex of human CYP3A4 with a desoxyritonavir analog | x-ray diffraction | A | — | — |
| 4K9V | Complex of CYP3A4 with a desoxyritonavir analog | x-ray diffraction | A | — | — |
| 4K9V | Complex of CYP3A4 with a desoxyritonavir analog | x-ray diffraction | A | — | — |
| 4K9W | Complex of human CYP3A4 with a desoxyritonavir analog | x-ray diffraction | A, B, C, D | — | — |
| 4K9W | Complex of human CYP3A4 with a desoxyritonavir analog | x-ray diffraction | A, B, C, D | — | — |
| 4K9X | Complex of human CYP3A4 with a desoxyritonavir analog | x-ray diffraction | A | — | — |
| 4K9X | Complex of human CYP3A4 with a desoxyritonavir analog | x-ray diffraction | A | — | — |
| 4NY4 | Crystal structure of CYP3A4 in complex with an inhibitor | x-ray diffraction | A | — | — |
| 4NY4 | Crystal structure of CYP3A4 in complex with an inhibitor | x-ray diffraction | A | — | — |
| 5A1P | Crystal structure of cytochrome P450 3A4 bound to progesterone and citrate | x-ray diffraction | A | — | — |
| 5A1P | Crystal structure of cytochrome P450 3A4 bound to progesterone and citrate | x-ray diffraction | A | — | — |
| 5A1R | Crystal structure of cytochrome P450 3A4 bound to progesterone | x-ray diffraction | A | STR, HEM | 6 (best 0.87) |
| 5A1R | Crystal structure of cytochrome P450 3A4 bound to progesterone | x-ray diffraction | A | — | — |
| 5G5J | Crystal structure of human CYP3A4 bound to metformin | x-ray diffraction | A | MF8, HEM | — |
| 5G5J | Crystal structure of human CYP3A4 bound to metformin | x-ray diffraction | A | — | — |
| 5TE8 | Crystal structure of the midazolam-bound human CYP3A4 | x-ray diffraction | A, B, C | HEM, 08J | — |
| 5VC0 | Crystal structure of human CYP3A4 bound to ritonavir | x-ray diffraction | A | HEM, RIT | 5 (best 0.84) |
| 5VC0 | Crystal structure of human CYP3A4 bound to ritonavir | x-ray diffraction | A | HEM, RIT | — |
| 5VCC | Crystal structure of human CYP3A4 bound to glycerol | x-ray diffraction | A | HEM | 4 (best 0.87) |
| 5VCC | Crystal structure of human CYP3A4 bound to glycerol | x-ray diffraction | A | HEM | — |
| 5VCD | Crystal structure of the cysteine depleted CYP3A4 bound to glycerol | x-ray diffraction | A | HEM | 5 (best 0.87) |
| 5VCD | Crystal structure of the cysteine depleted CYP3A4 bound to glycerol | x-ray diffraction | A | HEM | — |
| 5VCE | Crystal structure of the cysteine depleted CYP3A4 bound to ritonavir | x-ray diffraction | A | HEM, RIT | 4 (best 0.86) |
| 5VCE | Crystal structure of the cysteine depleted CYP3A4 bound to ritonavir | x-ray diffraction | A | HEM, RIT | — |
| 5VCG | Crystal structure of the cysteine depleted CYP3A4 bound to bromoergocryptine | x-ray diffraction | A | HEM, 08Y | — |
90 records more on the page itself.
Ligands
- HEM · Protoporphyrin IX containing Fe · in 101 records
- SO4 · Sulfate ion · in 6 records
- RIT · Ritonavir · in 4 records
- G0D · tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate · in 3 records
- 80K · Tert-butyl (2-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl) carbamate · in 2 records
- D7M · Tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl) carbamate · in 2 records
- D81 · S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl) methyl]-L-cysteinamide · in 2 records
- DEJ · Tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl) methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate · in 2 records
- FZV · Tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate · in 2 records
- G0M · tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate · in 2 records
- G0V · tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate · in 2 records
- G0Y · tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate · in 2 records
- G1J · tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate · in 2 records
- MWS · 4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one · in 2 records
- MWY · (3as,4r,5s,6r,8r,9r,9ar,10r)-6-ethyl-5-hydroxy-4,6,9, 10-tetramethyl-1-oxodecahydro-3A,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate · in 2 records
- MYT · Metyrapone · in 2 records
- 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 · in 2 records
- 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 · in 2 records
- 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 · in 2 records
- 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 · in 2 records
- O3L · (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 · in 2 records
- PMF · Phenylmethylsulfonyl fluoride · in 2 records
- PO4 · Phosphate ion · in 2 records
- QES · Tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl) methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate · in 2 records
- WZN · {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+) · in 2 records
- X6S · tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate · in 2 records
- X6V · tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate · in 2 records
- X71 · tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate · in 2 records
- X7J · tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate · in 2 records
- X8P · (tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappan)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~n~1~,n~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~n~1^{1~},n~2^{1~},n~3^{1~}) ruthenium · in 2 records
Experiment against prediction
- 4K9W chain C against the predicted model P08684: TM-score 0.99, RMSD 0.60 Å
- 4K9W chain C against the predicted model P08684: TM-score 0.99, RMSD 0.60 Å
- 4K9W chain D against the predicted model P08684: TM-score 0.99, RMSD 0.65 Å
- 4K9W chain D against the predicted model P08684: TM-score 0.99, RMSD 0.65 Å
- 2V0M chain A against the predicted model P08684: TM-score 0.99, RMSD 0.67 Å
- 2V0M chain A against the predicted model P08684: TM-score 0.99, RMSD 0.67 Å
- 2V0M chain D against the predicted model P08684: TM-score 0.99, RMSD 0.67 Å
- 2V0M chain D against the predicted model P08684: TM-score 0.99, RMSD 0.67 Å
- 7UFF chain B against the predicted model P08684: TM-score 0.99, RMSD 0.66 Å
- 7UFF chain B against the predicted model P08684: TM-score 0.99, RMSD 0.66 Å
Elsewhere
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