Structure of PDB 7f9u Chain A Binding Site BS02

Receptor Information
>7f9u Chain A (length=479) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFF
DDEIKKMGVENSYFPMFVSRHKLEKPEVAWVTHYGDSPLPEKIAIRPTSE
TIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGH
TAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTT
TVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGC
TTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRE
LKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKGTA
RVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKIST
FDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQMTGAMKTLCIP
FDQPPMPEGTKCFYTGKPAKRWTLWGRSY
Ligand information
Ligand ID1TI
InChIInChI=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
InChIKeyPFICVJYRZDMEIX-MHZLTWQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@](C#N)(C4=O)C5(C)CC5)c2
CACTVS 3.385Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C4=O)C5(C)CC5)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CC[C@@](C4=O)(C#N)C5(CC5)C
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(C#N)C5(CC5)C
FormulaC27 H27 F N6 O2
Name4-[(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
PDB chain7f9u Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7f9u TgPRS with double inhibitors
Resolution2.8 Å
Binding residue
(original residue number in PDB)		E472 Q475 P476 L480 R481 T482 F485 W487 Q555 A556 A557 G590 T592 R594
Binding residue
(residue number reindexed from 1)		E131 Q134 P135 L139 R140 T141 F144 W146 Q214 A215 A216 G249 T251 R253
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.15: proline--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004827 proline-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006433 prolyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7f9u, PDBe:7f9u, PDBj:7f9u
PDBsum7f9u
PubMed
UniProtA0A7J6JUK2

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