Structure of PDB 3rgl Chain B Binding Site BS01

Receptor Information
>3rgl Chain B (length=286) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMTFSQMILNLQNYWQEQGCAIMQPYDMPAGAGTFHPATFLRSLGKKPW
AAAYVAPSRRPTDGRYGENPNRLGAYYQFQVLIKPSPDNIQELYLKSLEN
LGFDLKSHDIRFVEDNWESPSLGAWGLGWEVWLDGMEVTQFTYFQQVGGI
AVDLVSAEITYGLERIAMYLQNVDNVYDIVWSEFNGEKIKYADVHKQSEY
EFSKYNFEVSDVKILNEQFENSYKECKNILEQGLALPAYDYCMLAAHTFN
LLDARGAISVAQRQDYMLKIRELSKNCAEIYKKNLN
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 chain3rgl Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rgl The crystal structure of glycyl-tRNA synthetase subunit alpha from Campylobacter jejuni subsp. jejuni NCTC in complex with ATP and glycine.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		R58 D61 N69 L71 Y74 E135 T137 Q138 G160 R163
Binding residue
(residue number reindexed from 1)		R60 D63 N71 L73 Y76 E137 T139 Q140 G162 R165
Annotation score5
Enzymatic activity
Enzyme Commision number 6.1.1.14: glycine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004820 glycine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006412 translation
GO:0006426 glycyl-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:3rgl, PDBe:3rgl, PDBj:3rgl
PDBsum3rgl
PubMed
UniProtQ9PPK3|SYGA_CAMJE Glycine--tRNA ligase alpha subunit (Gene Name=glyQ)

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