Structure of PDB 7fam Chain A Binding Site BS01

Receptor Information
>7fam Chain A (length=480) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFF
DDEIKKMGVENSYFPMFVSRHKLEPEVAWVTHYGDSPLPEKIAIRPTSET
IMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHT
AHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTT
VEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCT
TRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCREL
KTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKGTAR
VVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKISTF
DEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIEAGAMKTLCI
PFDQPPMPEGTKCFYTGKPAKRWTLWGRSY
Ligand information
Ligand ID1XK
InChIInChI=1S/C26H28FN5O3/c1-16-7-22(32-6-5-26(15-33,25(32)35)20-3-4-20)11-23(30-16)24(34)28-12-17-8-18(10-21(27)9-17)19-13-29-31(2)14-19/h7-11,13-14,20,33H,3-6,12,15H2,1-2H3,(H,28,34)/t26-/m1/s1
InChIKeySGTQLZKTLHEFII-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CC[C@@](C4=O)(CO)C5CC5
CACTVS 3.385Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](CO)(C5CC5)C4=O)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(CO)C5CC5
CACTVS 3.385Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](CO)(C5CC5)C4=O)c2
FormulaC26 H28 F N5 O3
Name4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7fam 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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PDB7fam Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		E472 K474 Q475 P476 L480 R481 T482 F485 W487 Q555 A557 T558 G590 T592 R594
Binding residue
(residue number reindexed from 1)		E130 K132 Q133 P134 L138 R139 T140 F143 W145 Q213 A215 T216 G248 T250 R252
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:7fam, PDBe:7fam, PDBj:7fam
PDBsum7fam
PubMed36854028
UniProtA0A125YZ49

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