Structure of PDB 5xio Chain B Binding Site BS02

Receptor Information
>5xio Chain B (length=471) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGITADKITSFADWYSQVIVKSEMIEYYDISGCYILRPWSYFIWETIQSV
FDQKIKQHDVQNAYFPIFVTQKKLETEFSPEVAWVTKSGKSDLAEPIAIR
PTSETIMYPYFAKWIRSHRDLPLKINQWTSIVRWEFKHPTPFIRTREFLW
QEGHTAHSTRKEALEMVDIILNEYASIYEDLLATPVVKGTKSENEKFPGG
DITKSIEGFIPEIGRAVQAATSHLLGQNFSKMFGVEFEDEKGNKEYAHQT
SWGLTTRAIGVMIMTHGDNKGLVLPPKVAPVQVIIIPIQKKICNEVECIL
KKAGVRVKIDDRSNYTPGWKYNHWEVKGVCLRFEVGPRDIEKRSVRVVVR
DNMEKMDIPISELESKIPKLLEEFQNRLLFKAKQRQNESIIRVDTFDKVM
DTLNQKKMVIAPWCEDVSCEEEIKKETARLSGAMKSLCIPNDQIFKIEEG
KTKCFFCDKLAKKFTLFGRSY
Ligand information
Ligand IDHFG
InChIInChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1
InChIKeyLVASCWIMLIKXLA-CABCVRRESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c2c(cc(c1Cl)Br)N=CN(C2=O)CC(=O)CC3C(CCCN3)O
OpenEye OEToolkits 1.7.6c1c2c(cc(c1Cl)Br)N=CN(C2=O)CC(=O)C[C@@H]3[C@H](CCCN3)O
CACTVS 3.370O[C@H]1CCCN[C@@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O
CACTVS 3.370O[CH]1CCCN[CH]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O
ACDLabs 12.01Brc3c(Cl)cc1c(N=CN(C1=O)CC(=O)CC2NCCCC2O)c3
FormulaC16 H17 Br Cl N3 O3
Name7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one;
Halofuginone
ChEMBLCHEMBL1199540
DrugBankDB04866
ZINCZINC000005784191
PDB chain5xio Chain B Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xio Targeting Prolyl-tRNA Synthetase to Accelerate Drug Discovery against Malaria, Leishmaniasis, Toxoplasmosis, Cryptosporidiosis, and Coccidiosis
Resolution2.46 Å
Binding residue
(original residue number in PDB)		F307 E310 V311 T331 E333 R362 F426 H452
Binding residue
(residue number reindexed from 1)		F78 E81 V82 T102 E104 R133 F197 H223
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:5xio, PDBe:5xio, PDBj:5xio
PDBsum5xio
PubMed28867614
UniProtQ5CWN3

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