Structure of PDB 5xip Chain D Binding Site BS02

Receptor Information
>5xip Chain D (length=457) Species: 5802 (Eimeria tenella) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAKKSTNFADWYTQVIVRGELVEYYDISGCYIIRPWAYRIWEAVQKFFDD
GIKRLGVENCYFPMFVSQAKLEKPEVAWVTHYGDSELPEKVAIRPTSETI
MYPAYAKWIRSHRDLPLKLNQWNNVVRWEFKQPTPFLRTREFLWQEGHTA
HATEEEAYTLVLEILELYRQWYEDYLAVPVIKGEKSENEKFAGGKKTTTI
EGIIPDTGRGIQAATSHLLGQNFSRMFSIEFEDEKGAKQLVHQTSWGCTT
RSLGVMIMTHGDDKGLVLPPRVVAVQAVIIPIIFMEIVAKCRELERLLNA
AGVRVKVDDRTNYTPGWKFNDWELKGVPLRLEIGPRDVESCQTRVVRRDT
SEARNVPWAEAASTIPAMLETMQKDLFNKAKAKFEASIEQITTFDEVMPA
LNRRHVVLAPWCEDPETETQIKRETQRLGAMKPLCIPFDQPPMCFFTGRW
CLFGRSY
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 chain5xip Chain D Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xip Targeting Prolyl-tRNA Synthetase to Accelerate Drug Discovery against Malaria, Leishmaniasis, Toxoplasmosis, Cryptosporidiosis, and Coccidiosis
Resolution3.1 Å
Binding residue
(original residue number in PDB)		P358 T359 E361 R390 W407 F454 H480 W509
Binding residue
(residue number reindexed from 1)		P95 T96 E98 R127 W144 F191 H217 W246
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:5xip, PDBe:5xip, PDBj:5xip
PDBsum5xip
PubMed28867614
UniProtU6KWI1

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