Structure of PDB 4hwt Chain B Binding Site BS02

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 ID1B2
InChIInChI=1S/C17H18N4O4S/c1-10(22)16(18)17(23)21-26(24,25)14-4-2-3-11(8-14)12-5-6-15-13(7-12)9-19-20-15/h2-10,16,22H,18H2,1H3,(H,19,20)(H,21,23)/t10-,16+/m1/s1
InChIKeyRDKBQXPBHLCILS-HWPZZCPQSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NS(=O)(=O)c3cccc(c1cc2cnnc2cc1)c3)C(N)C(O)C
CACTVS 3.370C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3n[nH]cc3c2
OpenEye OEToolkits 1.7.6CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)c[nH]n3)N)O
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)c[nH]n3)N)O
CACTVS 3.370C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3n[nH]cc3c2
FormulaC17 H18 N4 O4 S
NameN-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide
ChEMBLCHEMBL2316961
DrugBank
ZINCZINC000095594883
PDB chain4hwt Chain B Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		M444 R475 Q493 D495 H497 Y573 D578 I579 Q590 A592 T593 Q595 H623
Binding residue
(residue number reindexed from 1)		M91 R122 Q140 D142 H144 Y220 D225 I226 Q237 A239 T240 Q242 H270
Annotation score1
Binding affinityMOAD: Ki>50000nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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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