Structure of PDB 5xig Chain A Binding Site BS02

Receptor Information
>5xig Chain A (length=486) Species: 508771 (Toxoplasma gondii ME49) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRF
FDDEIKKMGVENSYFPMFVSRHKLEKEGFSPEVAWVTHYGDSPLPEKIAI
RPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFL
WQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAG
GKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQ
TSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEIL
GKCRELKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDL
AKGTARVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGI
EKISTFDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIETGA
MKTLCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY
Ligand information
Ligand ID87F
InChIInChI=1S/C16H19N3O2/c20-15-8-3-9-17-14(15)7-4-10-19-11-18-13-6-2-1-5-12(13)16(19)21/h1-2,5-6,11,14,17H,3-4,7-10H2/t14-/m1/s1
InChIKeyQJHHYCHORSWZHW-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1CCCN[CH]1CCCN2C=Nc3ccccc3C2=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N(C=N2)CCCC3C(=O)CCCN3
CACTVS 3.385O=C1CCCN[C@@H]1CCCN2C=Nc3ccccc3C2=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N(C=N2)CCC[C@@H]3C(=O)CCCN3
FormulaC16 H19 N3 O2
Name3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
ChEMBLCHEMBL4529460
DrugBank
ZINC
PDB chain5xig Chain A Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xig Targeting Prolyl-tRNA Synthetase to Accelerate Drug Discovery against Malaria, Leishmaniasis, Toxoplasmosis, Cryptosporidiosis, and Coccidiosis
Resolution2.41 Å
Binding residue
(original residue number in PDB)		F415 P438 T439 E441 R470 W487 F534 H560 W589
Binding residue
(residue number reindexed from 1)		F79 P102 T103 E105 R134 W151 F198 H224 W253
Annotation score1
Binding affinityMOAD: ic50=350nM
PDBbind-CN: -logKd/Ki=6.38,IC50=420nM
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:5xig, PDBe:5xig, PDBj:5xig
PDBsum5xig
PubMed28867614
UniProtS8G8I1

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