Structure of PDB 4ydq Chain B Binding Site BS02

Receptor Information
>4ydq Chain B (length=478) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQAF
FNKEIKKLNVENSYFPLFVTKNKLEFSPEVAWVTKYGDSNLPEEIAIRPT
SETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPFIRTREFLWQE
GHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSEGEKFGGANF
TSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEVKQYVHQTSW
GCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYKTTDENAIHSYC
KDIEKILKNAQINCVYDDRASYSPGYKFNHWELRGIPIRIEVGPKDLQNN
SCVIVRRDNNEKCNVKKESVLLETQQMLVDIHKNLFLKAKKKLDDSIVQV
TSFSEVMNALNKKKMVLAPWCEDIATEEEIKKETQRLTLSGAMKPLCIPL
DQPPMPPNMKCFWSGKPAKRWCLFGRSY
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 chain4ydq 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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PDB4ydq Structure of Prolyl-tRNA Synthetase-Halofuginone Complex Provides Basis for Development of Drugs against Malaria and Toxoplasmosis
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F335 P358 T359 E361 R390 F454 T478 H480 W509 G510
Binding residue
(residue number reindexed from 1)		F76 P99 T100 E102 R131 F195 T219 H221 W250 G251
Annotation score1
Binding affinityMOAD: Kd~300nM
PDBbind-CN: -logKd/Ki=6.52,Kd~300nM
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:4ydq, PDBe:4ydq, PDBj:4ydq
PDBsum4ydq
PubMed25817387
UniProtQ8I5R7|SYP_PLAF7 Proline--tRNA ligase (Gene Name=proRS)

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