Structure of PDB 4hws Chain A Binding Site BS02

Receptor Information
>4hws Chain A (length=409) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQ
EVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIF
NQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEE
QIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADL
AVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPS
RLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQ
VVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVP
YMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLE
ELEHHHHHH
Ligand information
Ligand ID1B3
InChIInChI=1S/C18H18ClN5O4S/c1-9(25)15(20)17(26)24-29(27,28)12-4-2-3-10(7-12)11-5-6-13-14(8-11)22-18(19)23-16(13)21/h2-9,15,25H,20H2,1H3,(H,24,26)(H2,21,22,23)/t9-,15+/m1/s1
InChIKeyMSFGWBJSNPMREF-PSLIRLAXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)nc(nc3N)Cl)N)O
ACDLabs 12.01O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(Cl)nc1N)c2)c3)C(N)C(O)C
CACTVS 3.370C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(Cl)nc3c2
OpenEye OEToolkits 1.7.6CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)nc(nc3N)Cl)N)O
CACTVS 3.370C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(Cl)nc3c2
FormulaC18 H18 Cl N5 O4 S
NameN-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
ChEMBLCHEMBL2311920
DrugBank
ZINCZINC000095594870
PDB chain4hws Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hws Identification of bacteria-selective threonyl-tRNA synthetase substrate inhibitors by structure-based design.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R363 E365 L373 M374 R375 V376 F379 Q381 D383 H385 Y462 K465 Q479 T482 Q484 H511 G516 S517 R520
Binding residue
(residue number reindexed from 1)		R122 E124 L132 M133 R134 V135 F138 Q140 D142 H144 Y221 K224 Q238 T241 Q243 H270 G275 S276 R279
Annotation score1
Binding affinityMOAD: Ki=0.8nM
PDBbind-CN: -logKd/Ki=9.10,Ki=0.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) C334 R363 Q381 D383 H385 K465 H511
Catalytic site (residue number reindexed from 1) C93 R122 Q140 D142 H144 K224 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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4hws, PDBe:4hws, PDBj:4hws
PDBsum4hws
PubMed23362938
UniProtP0A8M3|SYT_ECOLI Threonine--tRNA ligase (Gene Name=thrS)

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