Structure of PDB 1htt Chain B Binding Site BS01

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 IDHIS
InChIInChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1
InChIKeyHNDVDQJCIGZPNO-YFKPBYRVSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c[nH+]1)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O
ACDLabs 10.04O=C(O)C(N)Cc1cnc[nH+]1
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
FormulaC6 H10 N3 O2
NameHISTIDINE
ChEMBL
DrugBank
ZINC
PDB chain1htt Chain B Residue 450 [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)		T85 E131 L261 Y263 Y264 Y288 G304 F305
Binding residue
(residue number reindexed from 1)		T82 E128 L198 Y200 Y201 Y221 G237 F238
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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