Structure of PDB 7vc5 Chain A Binding Site BS01

Receptor Information
>7vc5 Chain A (length=485) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRF
FDDEIKKMGVENSYFPMFVSRHKLEKFSPEVAWVTHYGDSPLPEKIAIRP
TSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQ
EGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGK
KTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTS
WGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGK
CRELKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAK
GTARVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEK
ISTFDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIEAGGAM
KTLCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY
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 chain7vc5 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7vc5 TgPRS with double inhibitors
Resolution1.612 Å
Binding residue
(original residue number in PDB)		E472 K474 Q475 P476 L480 R481 T482 F485 W487 Q555 A556 A557 G590 T592 R594
Binding residue
(residue number reindexed from 1)		E134 K136 Q137 P138 L142 R143 T144 F147 W149 Q217 A218 A219 G252 T254 R256
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:7vc5, PDBe:7vc5, PDBj:7vc5
PDBsum7vc5
PubMed
UniProtA0A7J6JUK2

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