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Receptor Information

>2el9 Chain A (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
RALGISEHVTLELNSIGSLEARANYRDALGDYLDEESREHFAGLCKLLES
AGIAYTVNQRLVRGLDYYNRTVFEWVTNTVCAGGRYDGLVEQLGGRATPA
VGFAMGLERLVLLVQAVNPEFKADPVVDIYLVASGADTQSAAMALAERLR
DELPGVKLMTNHGGGNFKKQFARADKWGARVAVVLGESEVANGTAVVKDL
RSGEQTAVAQDSVAAHLRTLLG

Ligand ID

HSS

InChI

InChI=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

InChIKey

WRXPXUSZYDNAQP-LEJQEAHTSA-N

SMILES

Software	SMILES
CACTVS 3.341	N[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 1.5.0	c1c([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 1.5.0	c1c([nH]cn1)CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.341	N[CH](Cc1[nH]cnc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
ACDLabs 10.04	O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc4cncn4

Formula

C16 H21 N9 O7 S

Name

5'-O-[(L-HISTIDYLAMINO)SULFONYL]ADENOSINE;
5'-O-[N-(L-HISTIDYL)SULFAMOYL]ADENOSINE

PDB chain

2el9 Chain A Residue 510 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2el9 Crystal structure of E.coli Histidyl-tRNA synthetase complexed with a histidyl-adenylate analogue
Resolution	2.7 Å
Binding residue (original residue number in PDB)	T85 R113 G120 R121 Y122 F125 Q127 E131 R259 Y263 Y264 T281 Y288 G304 F305 A306 G308 R311
Binding residue (residue number reindexed from 1)	T83 R111 G118 R119 Y120 F123 Q125 E129 R213 Y217 Y218 T229 Y236 G252 F253 A254 G256 R259
Annotation score	2

Enzyme Commision number

6.1.1.21: histidine--tRNA ligase.

	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

PDB	RCSB:2el9, PDBe:2el9, PDBj:2el9
PDBsum	2el9
PubMed
UniProt	P60906\|SYH_ECOLI Histidine--tRNA ligase (Gene Name=hisS)

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Structure of PDB 2el9 Chain A Binding Site BS01