Structure of PDB 4hwt Chain B Binding Site BS01

Receptor Information
>4hwt Chain B (length=402) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDHRKIGRDQELYFFHELSPGSCFFLPKGAYIYNALIEFIRSEYRKRGFQ
EVVTPNIFNSRLWMTSGHWQHYSENMFSFEVEKELFALKPMNCPGHCLMF
DHRPRSWRELPLRLADFGVLHRNELSGALTGLTRVRRFQQDDAHIFCAME
QIEDEIKGCLDFLRTVYSVFGFSFKLNLSTRPEKFLGDIEVWDQAEKQLE
NSLNEFGEKWELNSGDGAFYGPKIDIQIKDAIGRYHQCATIQLDFQLPIR
FNLTYVSHDGDDKKRPVIVHRAILGSVERMIAILTENYGGKWPFWLSPRQ
VMVVPVGPTCDEYAQKVRQQFHDAKFMADIDLDPGCTLNKKIRNAQLAQY
NFILVVGEKEKISGTVNIRTRDNKVHGERTISETIERLQQLKEFRSKQAE
EE
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0
[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4hwt Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hwt Identification of bacteria-selective threonyl-tRNA synthetase substrate inhibitors by structure-based design.
Resolution2.3 Å
Binding residue
(original residue number in PDB)
C446 H497 H623
Binding residue
(residue number reindexed from 1)
C93 H144 H270
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C446 R475 Q493 D495 H497 K576 H623
Catalytic site (residue number reindexed from 1) C93 R122 Q140 D142 H144 K223 H270
Enzyme Commision number 6.1.1.3: threonine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004829 threonine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006435 threonyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm

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Biological Process

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Cellular Component
External links
PDB RCSB:4hwt, PDBe:4hwt, PDBj:4hwt
PDBsum4hwt
PubMed23362938
UniProtP26639|SYTC_HUMAN Threonine--tRNA ligase 1, cytoplasmic (Gene Name=TARS1)

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