Structure of PDB 5e3i Chain B Binding Site BS02

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 IDHIS
InChIInChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1
InChIKeyHNDVDQJCIGZPNO-YFKPBYRVSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c[nH+]1)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O
ACDLabs 10.04O=C(O)C(N)Cc1cnc[nH+]1
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
FormulaC6 H10 N3 O2
NameHISTIDINE
ChEMBL
DrugBank
ZINC
PDB chain5e3i Chain B Residue 502 [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)		E85 T87 E133 Y265 Y266 Y290 G309 F310
Binding residue
(residue number reindexed from 1)		E82 T84 E130 Y233 Y234 Y258 G277 F278
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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