Structure of PDB 5e3i Chain A Binding Site BS01

Receptor Information
>5e3i Chain A (length=388) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSIVAIKGFNDVLPTQTAAWRRLEQHLASLMDAYGYQQIRLPIVEQTGLF
KRAIGDATDIVEKEMYTFFDKGNPPESLTLRPEGTAGCVRALVEHNLLRG
ATPRVWYMGPMFRYEKPQKGRYRQFHQFGVETFGVATPDIDAELIMLTAR
LWKRMGVDHMVQLELNTLGETDERTEYRNAAPKLHDFLKEDSLSHFQQLQ
DYLTAAGIKFVINQKLVRGLDYYNKTVFEWTTTALGSQGTVCAGGRYDGL
VGQLKGKADQSVPAVGFAMGMERLLLLLEQVEQAEIVRDCEAFLVAEPAY
QSKALVLAEQLRDQLEAANSNIRIKTGSQGSMKSQMKKADQAGAVYAIIL
GEREWEAQQLAVKELATAEQSQVALAELVPFLIEKFTK
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 A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 G122 R123 Y124 F127 Q129 R261 T283 V284 G313 R316
Binding residue
(residue number reindexed from 1)		R113 E115 G120 R121 Y122 F125 Q127 R218 T240 V241 G270 R273
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5e3i, PDBe:5e3i, PDBj:5e3i
PDBsum5e3i
PubMed
UniProtB0VKR7|SYH_ACIBS Histidine--tRNA ligase (Gene Name=hisS)

[Back to BioLiP]