Structure of PDB 5e3i Chain B Binding Site BS01

Receptor Information
>5e3i Chain B (length=398) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIVAIKGFNDVLPTQTAAWRRLEQHLASLMDAYGYQQIRLPIVEQTGLFK
RAIGDATDIVEKEMYTFFDKGNPPESLTLRPEGTAGCVRALVEHNLLRGA
TPRVWYMGPMFRYEKPQKGRYRQFHQFGVETFGVATPDIDAELIMLTARL
WKRMGVDHMVQLELNTLGETDERTEYRNALVAFLNEKILENAPKLHDFLK
EDSLSHFQQLQDYLTAAGIKFVINQKLVRGLDYYNKTVFEWTTTALGSQG
TVCAGGRYDGLVGQLKGKADQSVPAVGFAMGMERLLLLLEQVEQAEIVRD
CEAFLVAEPAYQSKALVLAEQLRDQLEAANSNIRIKTGSQGSMKSQMKKA
DQAGAVYAIILGEREWEAQQLAVKELATAEQSQVALAELVPFLIEKFT
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5e3i Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e3i Crystal Structure of a Histidyl-tRNA synthetase from Acinetobacter baumannii with bound L-Histidine and ATP
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R115 E117 R123 Y124 F127 Q129 R261 T283 G313 R316
Binding residue
(residue number reindexed from 1)		R112 E114 R120 Y121 F124 Q126 R229 T251 G281 R284
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
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:5e3i, PDBe:5e3i, PDBj:5e3i
PDBsum5e3i
PubMed
UniProtB0VKR7|SYH_ACIBS Histidine--tRNA ligase (Gene Name=hisS)

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