Structure of PDB 7f9s Chain A Binding Site BS01 |
| >7f9s Chain A (length=484) Species: 5811 (Toxoplasma gondii)
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TAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDD
EIKKMGVENSYFPMFVSRHKLEKFSPEVAWVTHYGDSPLPEKIAIRPTSE
TIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGH
TAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTT
TVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGC
TTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRE
LKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKGTA
RVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKIST
FDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIEAGMTGAMK
TLCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY |
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| Ligand ID | 1TI |
| InChI | InChI=1S/C27H27FN6O2/c1-17-8-22(34-7-6-27(16-29,25(34)36)26(2)4-5-26)12-23(32-17)24(35)30-13-18-9-19(11-21(28)10-18)20-14-31-33(3)15-20/h8-12,14-15H,4-7,13H2,1-3H3,(H,30,35)/t27-/m0/s1 |
| InChIKey | PFICVJYRZDMEIX-MHZLTWQESA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@](C#N)(C4=O)C5(C)CC5)c2 | | CACTVS 3.385 | Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C4=O)C5(C)CC5)c2 | | OpenEye OEToolkits 2.0.7 | Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CC[C@@](C4=O)(C#N)C5(CC5)C | | OpenEye OEToolkits 2.0.7 | Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(C#N)C5(CC5)C |
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| Formula | C27 H27 F N6 O2 |
| Name | 4-[(3S)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7f9s Chain A Residue 901
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| Enzyme Commision number |
6.1.1.15: proline--tRNA ligase. |
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