Structure of PDB 1kmm Chain A Binding Site BS01

Receptor Information
>1kmm Chain A (length=386) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIQAIRGMNDYLPGETAIWQRIEGTLKNVLGSYGYSEIRLPIVEQTPLFK
RAIGEVTDVVEKEMYTFEDRNGDSLTLRPEGTAGCVRAGIEHGLLYNQEQ
RLWYIGPMFRHERPQKGRYRQFHQLGCEVFGLQGPDIDAELIMLTARWWR
ALGISEHVTLELNSIGSLEARANYRDALVAFLEQHALGDYLDEESREHFA
GLCKLLESAGIAYTVNQRLVRGLDYYNRTVFEWVTNSLGSQGTVCAGGRY
DGLVEQLGGRATPAVGFAMGLERLVLLVQAVNPEFKADPVVDIYLVASGA
DTQSAAMALAERLRDELPGVKLMTNHGGGNFKKQFARADKWGARVAVVLG
ESEVANGTAVVKDLRSGEQTAVAQDSVAAHLRTLLG
Ligand information
Ligand IDHAM
InChIInChI=1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(27)32-33(28,29)30-3-9-11(25)12(26)15(31-9)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25-26H,1,3,17H2,(H,19,20)(H,28,29)(H2,18,21,22)/t8-,9+,11+,12+,15+/m0/s1
InChIKeyXTFBSLZFYLGYAT-OPYVMVOTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(nc[nH]1)C[C@@H](C(=O)O[P@](=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)[NH3+]
OpenEye OEToolkits 1.5.0c1c(nc[nH]1)CC(C(=O)OP(=O)([O-])OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)[NH3+]
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]([O-])(=O)OC(=O)[CH]([NH3+])Cc4c[nH]cn4)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P]([O-])(=O)OC(=O)[C@@H]([NH3+])Cc4c[nH]cn4)[C@@H](O)[C@H]3O
ACDLabs 10.04[O-]P(=O)(OC(=O)C([NH3+])Cc1ncnc1)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
FormulaC16 H21 N8 O8 P
NameHISTIDYL-ADENOSINE MONOPHOSPHATE
ChEMBL
DrugBankDB04201
ZINCZINC000031976542
PDB chain1kmm Chain A Residue 450 [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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PDB1kmm The first step of aminoacylation at the atomic level in histidyl-tRNA synthetase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T85 R113 G120 Y122 F125 Q127 E131 R259 L261 Y263 Y264 T281 G304 F305 G308 R311
Binding residue
(residue number reindexed from 1)		T82 R110 G117 Y119 F122 Q124 E128 R221 L223 Y225 Y226 T243 G266 F267 G270 R273
Annotation score3
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:1kmm, PDBe:1kmm, PDBj:1kmm
PDBsum1kmm
PubMed9207058
UniProtP60906|SYH_ECOLI Histidine--tRNA ligase (Gene Name=hisS)

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