Structure of PDB 7fak Chain A Binding Site BS01

Receptor Information
>7fak Chain A (length=483) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFF
DDEIKKMGVENSYFPMFVSRHKLEKEKPEVAWVTHYGDSPLPEKIAIRPT
SETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQE
GHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKK
TTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSW
GCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKC
RELKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKG
TARVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKI
STFDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIEAGAMKT
LCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY
Ligand information
Ligand ID1UI
InChIInChI=1S/C28H26FN5O3/c1-17-7-23(34-6-5-28(16-30,27(34)36)21-3-4-21)12-25(33-17)26(35)32-13-18-8-19(10-22(29)9-18)20-11-24(37-2)15-31-14-20/h7-12,14-15,21H,3-6,13H2,1-2H3,(H,32,35)/t28-/m1/s1
InChIKeyRXELMDABJFGOHE-MUUNZHRXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cncc(c1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C5CC5)C4=O)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cc(cnc3)OC)N4CCC(C4=O)(C#N)C5CC5
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cc(cnc3)OC)N4CC[C@@](C4=O)(C#N)C5CC5
CACTVS 3.385COc1cncc(c1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](C#N)(C5CC5)C4=O)c2
FormulaC28 H26 F N5 O3
Name4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7fak 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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PDB7fak Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Resolution1.899 Å
Binding residue
(original residue number in PDB)		R470 E472 K474 Q475 P476 L480 R481 T482 F485 W487 Q555 A557 T592 R594
Binding residue
(residue number reindexed from 1)		R131 E133 K135 Q136 P137 L141 R142 T143 F146 W148 Q216 A218 T253 R255
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:7fak, PDBe:7fak, PDBj:7fak
PDBsum7fak
PubMed36854028
UniProtA0A7J6JUK2

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