Structure of PDB 1htt Chain A Binding Site BS01

Receptor Information
>1htt Chain A (length=366) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIQAIRGMNDYLPGETAIWQRIEGTLKNVLGSYGYSEIRLPIVEQTPLFK
RAIGEVTDVVEKEMYTFEDRNGDSLTLRPEGTAGCVRAGIEHGLLYNQEQ
RLWYIGPMFRHERPQKGRYRQFHQLGCEVFGLQGPDIDAELIMLTARWWR
ALGISEHVTLELNSIGSLEARANYLDEESREHFAGLCKLLESAGIAYTVN
QRLVRGLDYYNRTVFEWVTNQGTVCAGGRYDGLVEQLGGRATPAVGFAMG
LERLVLLVQAVNPEFKADPVVDIYLVASGADTQSAAMALAERLRDELPGV
KLMTNHGGGNFKKQFARADKWGARVAVVLGESEVANGTAVVKDLRSGEQT
AVAQDSVAAHLRTLLG
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 A 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 Y264
Binding residue
(residue number reindexed from 1)		T82 E128 Y210
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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