Structure of PDB 1ady Chain B Binding Site BS01

Receptor Information
>1ady Chain B (length=420) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TARAVRGTKDLFGKELRMHQRIVATARKVLEAAGALELVTPIFEETQVFE
KGVGAATDIVRKEMFTFQDRGGRSLTLRPEGTAAMVRAYLEHGMKVWPQP
VRLWMAGPMFRAERPQKGRYRQFHQVNYEALGSENPILDAEAVVLLYECL
KELGLRRLKVKLSSVGDPEDRARYNAYLREVLSPHREALSEDSKERLEEN
PMRILDSKSERDQALLKELGVRPMLDFLGEEARAHLKEVERHLERLSVPY
ELEPALVRGLDYYVRTAFEVHHEEIGAQSALGGGGRYDGLSELLGGPRVP
GVGFAFGVERVALALEAEGFGLPEEKGPDLYLIPLTEEAVAEAFYLAEAL
RPRLRAEYALAPRKPAKGLEEALKRGAAFAGFLGEDELRAGEVTLKRLAT
GEQVRLSREEVPGYLLQALG
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 chain1ady Chain B Residue 423 [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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PDB1ady Crystal structure analysis of the activation of histidine by Thermus thermophilus histidyl-tRNA synthetase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		E81 T83 R112 G119 Y121 F124 Q126 E130 R259 Y263 Y264 A281 L282 G283 Y288 G304 F305 A306 G308 R311
Binding residue
(residue number reindexed from 1)		E80 T82 R111 G118 Y120 F123 Q125 E129 R258 Y262 Y263 A280 L281 G282 Y287 G303 F304 A305 G307 R310
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
Biological Process
GO:0006412 translation
GO:0006427 histidyl-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:1ady, PDBe:1ady, PDBj:1ady
PDBsum1ady
PubMed9115984
UniProtP56194|SYH_THET8 Histidine--tRNA ligase (Gene Name=hisS)

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