Structure of PDB 2el9 Chain C Binding Site BS01

Receptor Information
>2el9 Chain C (length=372) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNIQAIRGMNDYLPGETAIWQRIEGTLKNVLGSYGYSEIRLPIVEQTPLF
KRAIGEVTDVVEKEMYTFEDRNGDSLTLRPEGTAGCVRAGIEHGLLYNQE
QRLWYIGPMFRHERPQKGRYRQFHQLGCEVFGLQGPDIDAELIMLTARWW
RALGISEHVTLELNSIGSLEARANYRDAGDYLDEESREHFAGLCKLLESA
GIAYTVNQRLVRGLDYYNRTVFEWVTNGTVCAGGRYDGLVEQLGGRATPA
VGFAMGLERLVLLVQAVNPEFKADPVVDIYLVASGADTQSAAMALAERLR
DELPGVKLMTNHGGGNFKKQFARADKWGARVAVVLGESEVANGTAVVKDL
RSGEQTAVAQDSVAAHLRTLLG
Ligand information
Ligand IDHSS
InChIInChI=1S/C16H21N9O7S/c17-8(1-7-2-19-4-20-7)15(28)24-33(29,30)31-3-9-11(26)12(27)16(32-9)25-6-23-10-13(18)21-5-22-14(10)25/h2,4-6,8-9,11-12,16,26-27H,1,3,17H2,(H,19,20)(H,24,28)(H2,18,21,22)/t8-,9+,11+,12+,16+/m0/s1
InChIKeyWRXPXUSZYDNAQP-LEJQEAHTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@@H](Cc1[nH]cnc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.5.0c1c([nH]cn1)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
OpenEye OEToolkits 1.5.0c1c([nH]cn1)CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.341N[CH](Cc1[nH]cnc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc4cncn4
FormulaC16 H21 N9 O7 S
Name5'-O-[(L-HISTIDYLAMINO)SULFONYL]ADENOSINE;
5'-O-[N-(L-HISTIDYL)SULFAMOYL]ADENOSINE
ChEMBLCHEMBL412891
DrugBank
ZINCZINC000029486835
PDB chain2el9 Chain C Residue 710 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2el9 Crystal structure of E.coli Histidyl-tRNA synthetase complexed with a histidyl-adenylate analogue
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T85 R113 G120 Y122 F125 Q127 E131 R259 Y263 Y264 T281 V282 G304 F305 G308 R311
Binding residue
(residue number reindexed from 1)		T83 R111 G118 Y120 F123 Q125 E129 R212 Y216 Y217 T229 V230 G252 F253 G256 R259
Annotation score2
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:2el9, PDBe:2el9, PDBj:2el9
PDBsum2el9
PubMed
UniProtP60906|SYH_ECOLI Histidine--tRNA ligase (Gene Name=hisS)

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