Structure of PDB 7x09 Chain A Binding Site BS01

Receptor Information
>7x09 Chain A (length=468) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFD
AEIKKLGVENCYFPMFVSQSALEKPEVAWVTRSGKTELAEPIAIRPTSET
VMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHS
AFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTT
IEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWG
LTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCSEEDKEALIAKCNDY
RRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFV
AVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTM
EDFQKILDSGKIVQIPFCGEIDCEDWIKKTTASMGAKSLCIPFKPLCELK
CVCGKNPAKYYTLFGRSY
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 chain7x09 Chain A Residue 1901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7x09 Crystal structure of Homo sapiens Prolyl-tRNA synthetase (HsPRS) with double inhibitors (HF and L95)
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E1100 V1101 P1120 T1121 E1123 R1152 W1169 F1216 H1242 S1272 G1274
Binding residue
(residue number reindexed from 1)		E76 V77 P96 T97 E99 R128 W145 F192 H218 S248 G250
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.15: proline--tRNA ligase.
6.1.1.17: glutamate--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:7x09, PDBe:7x09, PDBj:7x09
PDBsum7x09
PubMed
UniProtP07814|SYEP_HUMAN Bifunctional glutamate/proline--tRNA ligase (Gene Name=EPRS1)

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