Structure of PDB 7fan Chain A Binding Site BS02

Receptor Information
>7fan Chain A (length=486) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQR
FFDDEIKKMGVENSYFPMFVSRHKLEKPEVAWVTHYGDSPLPEKIAIRPT
SETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQE
GHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKK
TTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSW
GCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKC
RELKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKG
TARVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKI
STFDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIEAGMTGA
MKTLCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY
Ligand information
Ligand IDPRO
InChIInChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKeyONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C[C@H](NC1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCN1
CACTVS 3.341OC(=O)[CH]1CCCN1
OpenEye OEToolkits 1.5.0C1CC(NC1)C(=O)O
ACDLabs 10.04O=C(O)C1NCCC1
FormulaC5 H9 N O2
NamePROLINE
ChEMBLCHEMBL54922
DrugBankDB00172
ZINCZINC000000895360
PDB chain7fan Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7fan Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Resolution1.769 Å
Binding residue
(original residue number in PDB)		T439 E441 W487 E489 H560 S588 W589 G590
Binding residue
(residue number reindexed from 1)		T100 E102 W148 E150 H221 S249 W250 G251
Annotation score5
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:7fan, PDBe:7fan, PDBj:7fan
PDBsum7fan
PubMed36854028
UniProtA0A125YZ49

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