Structure of PDB 1htt Chain B Binding Site BS02

Receptor Information
>1htt Chain B (length=357) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIQAIRGMNDYLPGETAIWQRIEGTLKNVLGSYGYSEIRLPIVEQTPLFK
RAIGEVTDVVEKEMYTFEDRNGDSLTLRPEGTAGCVRAGIEHGLLYNQEQ
RLWYIGPMFRHERPQKGRYRQFHQLGCEVFGLQGPDIDAELIMLTARWWR
ALGISEHVTLELNSIGDEESREHFAGLCKLLESAGIAYTVNQRLVRGLDY
YNRTVFEWVTNQGTVCAGGRYDGLVEQLGGRATPAVGFAMGLERLVLLVQ
AVNPEFKADPVVDIYLVASGADTQSAAMALAERLRDELPGVKLMTNHGGG
NFKKQFARADKWGARVAVVLGESEVANGTAVVKDLRSGEQTAVAQDSVAA
HLRTLLG
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain1htt Chain B Residue 451 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1htt Crystal structure of histidyl-tRNA synthetase from Escherichia coli complexed with histidyl-adenylate.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R113 E115 G120 R121 Y122 F125 Q127 R259 T281 G308 R311
Binding residue
(residue number reindexed from 1)		R110 E112 G117 R118 Y119 F122 Q124 R196 T214 G241 R244
Annotation score5
Enzymatic activity
Enzyme Commision number 6.1.1.21: histidine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004821 histidine-tRNA ligase activity
GO:0005524 ATP binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006412 translation
GO:0006427 histidyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1htt, PDBe:1htt, PDBj:1htt
PDBsum1htt
PubMed7556055
UniProtP60906|SYH_ECOLI Histidine--tRNA ligase (Gene Name=hisS)

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