Structure of PDB 5f5w Chain A Binding Site BS01

Receptor Information
>5f5w Chain A (length=283) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYFQDIIMTLHKFWAEKGCLIWQPYDVEVGAGTMNPATFLKVLGKKPWNV
AYVEPSRRPQDGRYGENPNRLQHYYQFQVILKPAPRNPQEIYLESLERLG
INPLEHDIRFVEDDWESPTLGAWGLGWEVWLDGMEITQFTYFQQAGGLDL
DEISVEITYGLERIAMYIQDKDSVFDIEWKEGITYGEIFKRSEWEWSKYN
FELADTDMLFQVYEMFEKESKRMVEEGLIFPAYDYLLKCSHVFNILDARG
AISVQERARYIRRMNNLAREIAKLYLQVFENVG
Ligand information
Ligand IDG5A
InChIInChI=1S/C12H17N7O7S/c13-1-6(20)18-27(23,24)25-2-5-8(21)9(22)12(26-5)19-4-17-7-10(14)15-3-16-11(7)19/h3-5,8-9,12,21-22H,1-2,13H2,(H,18,20)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
InChIKeyAMWPZASLDLLQFT-JJNLEZRASA-N
SMILES
SoftwareSMILES
ACDLabs 11.02O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CN
CACTVS 3.352NCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)CN)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CN)O)O)N
CACTVS 3.352NCC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
FormulaC12 H17 N7 O7 S
Name5'-O-(glycylsulfamoyl)adenosine
ChEMBLCHEMBL1163073
DrugBank
ZINCZINC000014967098
PDB chain5f5w Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5f5w Structural Insights into the Polyphyletic Origins of Glycyl tRNA Synthetases.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		R58 D61 N69 R70 L71 Y74 W115 I136 Q138 E156 T158 G160 R163
Binding residue
(residue number reindexed from 1)		R58 D61 N69 R70 L71 Y74 W115 I136 Q138 E156 T158 G160 R163
Annotation score3
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5f5w, PDBe:5f5w, PDBj:5f5w
PDBsum5f5w
PubMed27226617
UniProtO67081|SYGA_AQUAE Glycine--tRNA ligase alpha subunit (Gene Name=glyQ)

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