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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 ID 87F InChI InChI=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 InChIKey QJHHYCHORSWZHW-CQSZACIVSA-N SMILES Software SMILES CACTVS 3.385 O=C1CCCN[CH]1CCCN2C=Nc3ccccc3C2=O OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)N(C=N2)CCCC3C(=O)CCCN3 CACTVS 3.385 O=C1CCCN[C@@H]1CCCN2C=Nc3ccccc3C2=O OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)N(C=N2)CCC[C@@H]3C(=O)CCCN3 Formula C16 H19 N3 O2 Name 3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one ChEMBL CHEMBL4529460 DrugBank ZINC PDB chain 5xig Chain A Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 5xig Targeting Prolyl-tRNA Synthetase to Accelerate Drug Discovery against Malaria, Leishmaniasis, Toxoplasmosis, Cryptosporidiosis, and Coccidiosis Resolution 2.41 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 score 1 Binding affinity MOAD: 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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