UniProt P9WPP6
Mycocyclosin synthase (P9WPP6)
Mycocyclosin synthase (UniProt P9WPP6), EC 1.14.19.70, 1.14.21.9: 34 experimental structures and 1 predicted model on GenesisL1, 27 ligands bound, 9 pockets. Binding sites, druggability and experiment against prediction…
- UniProt
- P9WPP6
- Protein
- Mycocyclosin synthase
- EC
- 1.14.19.70, 1.14.21.9
- Experimental structures
- 34
- Predicted models
- 1
- Ligands
- 27
- Pockets
- 9 · 4 records with a druggable one
Structures
35 records of P9WPP6 in the MolNFT archive: 34 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 5IBD | Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 24a | x-ray diffraction | A | SO4, HEM, GGJ | 2 (best 0.87) |
| 5IBD | Crystal structure mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 24A | x-ray diffraction | A | — | — |
| 5IBE | Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 25a | x-ray diffraction | A | SO4, HEM, 69M | — |
| 5IBE | Crystal structure mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 25A | x-ray diffraction | A | — | — |
| 5IBF | Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 19a | x-ray diffraction | A | SO4, HEM, 69W | — |
| 5IBF | Crystal structure mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 19A | x-ray diffraction | A | — | — |
| 5O4K | Crystal structure of P450 CYP121 in complex with compound 6b. | x-ray diffraction | A | SO4, HEM, 9KE | — |
| 5O4K | Crystal structure of P450 CYP121 in complex with compound 6B. | x-ray diffraction | A | SO4, HEM, 9KE | — |
| 5O4L | Crystal structure of P450 CYP121 in complex with compound 6a. | x-ray diffraction | A | SO4, HEM, 9KB | 3 (best 0.87) |
| 5O4L | Crystal structure of P450 CYP121 in complex with compound 6A. | x-ray diffraction | A | SO4, HEM, 9KB | — |
| 5OP9 | The crystal structure of P450 CYP121 in complex with lead compound 7e | x-ray diffraction | A | SO4, HEM, BZ6 | — |
| 5OP9 | The crystal structure of P450 CYP121 in complex with lead compound 7E | x-ray diffraction | A | SO4, HEM, BZ6 | — |
| 5OPA | The crystal structure of P450 CYP121 in complex with lead compound 7B | x-ray diffraction | A | SO4, HEM, A2W | — |
| 5WP2 | 1.44 ångström crystal structure of CYP121 from mycobacterium tuberculosis in complex with substrate… | x-ray diffraction | A | HEM, YTT, CYN, SO4 | — |
| 6GEO | Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with Triazole… | x-ray diffraction | A | HEM, SO4, EW2 | — |
| 6GEO | Crystal structure of mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with triazole… | x-ray diffraction | A | HEM, SO4, EW2 | — |
| 6GEQ | Crystal structure of mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with triazole… | x-ray diffraction | A | HEM, EW5, SO4 | — |
| 6RQ0 | CYP121 in complex with 3-methyl dicyclotyrosine | x-ray diffraction | A | HEM, KE2, SO4 | — |
| 6RQ1 | CYP121 in complex with 2-methyl dicyclotyrosine | x-ray diffraction | A | HEM, KE5, SO4 | — |
| 6RQ3 | CYP121 in complex with 2,6-dimethyl dicyclotyrosine | x-ray diffraction | A | OUC, HEM, SO4 | — |
| 6RQ5 | CYP121 in complex with 3,5-dimethyl dicyclotyrosine | x-ray diffraction | A | KEB, HEM, SO4 | — |
| 6RQ6 | CYP121 in complex with 3-fluoro dicyclotyrosine | x-ray diffraction | A | HEM, SO4, R2H | — |
| 6RQ8 | CYP121 in complex with 3-iodo dicyclotyrosine | x-ray diffraction | A | HEM, KEH, SO4 | 1 (best 0.87) |
| 6RQ8 | CYP121 in complex with 3-iodo dicyclotyrosine | x-ray diffraction | A | HEM, KEH, SO4 | — |
| 6RQ9 | CYP121 in complex with O-methyl dicyclotyrosine | x-ray diffraction | A | HEM, KEQ, SO4 | — |
| 6RQB | CYP121 in complex with 3-bromo dicyclotyrosine | x-ray diffraction | A | SO4, Q47, HEM | — |
| 6RQD | CYP121 in complex with 3-chloro dicyclotyrosine | x-ray diffraction | A | SO4, KEW, HEM | — |
| 6RQE | CYP121 in complex with 3-acetylene dicyclotyrosine | x-ray diffraction | A | SO4, KEZ, HEM | — |
| 6TE7 | The structure of CYP121 in complex with inhibitor S2 | x-ray diffraction | A | N55, HEM | 3 (best 0.87) |
| 6TE7 | The structure of CYP121 in complex with inhibitor S2 | x-ray diffraction | A | N55, HEM | — |
| 6TET | The structure of CYP121 in complex with inhibitor L21 | x-ray diffraction | A | N5Z, HEM | — |
| 6TEV | The structure of CYP121 in complex with inhibitor L44 | x-ray diffraction | A | N5W, HEM | — |
| 6UPG | Crystal structure of mycobacterium tuberculosis CYP121 in complex with cyf-4-ome | x-ray diffraction | A | HEM, KEQ | — |
| 6UPI | Crystal structure of mycobacterium tuberculosis CYP121 bound with a hydroxylated intermediate of… | x-ray diffraction | A | HEM, QFD | — |
| P9WPP6 | AlphaFold monomer V2.0 prediction for mycocyclosin synthase (P9WPP6) | predicted | A | — | — |
Ligands
- HEM · Protoporphyrin IX containing Fe · in 31 records
- SO4 · Sulfate ion · in 25 records
- 9KB · 1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl) piperazin-2-one · in 2 records
- 9KE · 1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one · in 2 records
- BZ6 · 4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole · in 2 records
- EW2 · 2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{H}-indole · in 2 records
- KEH · (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione · in 2 records
- KEQ · (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione · in 2 records
- N55 · 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol · in 2 records
- 69M · 4-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-3-yl]phenol · in 1 record
- 69W · 4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-5-amine · in 1 record
- A2W · 3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole · in 1 record
- CYN · Cyanide ion · in 1 record
- EW5 · 1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl) pyrazole-4-carboxamide · in 1 record
- GGJ · 4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine · in 1 record
- KE2 · (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione · in 1 record
- KE5 · (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(2-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione · in 1 record
- KEB · (3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl) methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione · in 1 record
- KEW · (3~{S},6~{S})-3-[(3-chloranyl-4-oxidanyl-phenyl) methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione · in 1 record
- KEZ · 3-acetylene dicyclotyrosine · in 1 record
- N5W · 1-[[4-[4-(trifluoromethyl) phenyl]phenyl]methyl]imidazole · in 1 record
- N5Z · 1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole · in 1 record
- OUC · (3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl) methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione · in 1 record
- Q47 · 3-bromo dicyclotyrosine · in 1 record
- QFD · (3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione · in 1 record
- R2H · 3-fluoro dicyclotyrosine · in 1 record
- YTT · (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione · in 1 record
Experiment against prediction
- 6TE7 chain A against the predicted model P9WPP6: TM-score 0.99, RMSD 0.54 Å
- 6TE7 chain A against the predicted model P9WPP6: TM-score 0.99, RMSD 0.54 Å
- 6TEV chain A against the predicted model P9WPP6: TM-score 0.99, RMSD 0.54 Å
- 6TET chain A against the predicted model P9WPP6: TM-score 0.99, RMSD 0.57 Å
- 6RQE chain A against the predicted model P9WPP6: TM-score 0.99, RMSD 0.66 Å
- 6RQD chain A against the predicted model P9WPP6: TM-score 0.99, RMSD 0.67 Å
- 6RQB chain A against the predicted model P9WPP6: TM-score 0.99, RMSD 0.67 Å
- 5IBF chain A against the predicted model P9WPP6: TM-score 0.99, RMSD 0.67 Å
- 5IBF chain A against the predicted model P9WPP6: TM-score 0.99, RMSD 0.67 Å
- 5OPA chain A against the predicted model P9WPP6: TM-score 0.99, RMSD 0.67 Å
Elsewhere
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