Structure of PDB 4h2t Chain B Binding Site BS02

Receptor Information
>4h2t Chain B (length=296) Species: 224911 (Bradyrhizobium diazoefficiens USDA 110) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADPLDHLADKLFHSMGSDGVYARTALYESIVERLAALITSHREAGTEALR
FPPVMSRAQLEKSGYLKSFPNLLGCVCGLHGTEREINAAVSRFDAGGDWT
TSLSPADLVLSPAACYPVYPIAASRGPLPKGGLRFDVAADCFRREPSKHL
DRLQSFRMREYVCIGTPDDVSDFRERWMVRAQAIARDLGLTFRVDYASDP
FFGRVGQMKAVSQKQQQLKFELLIPLRSEEQPTACMSFNYHREHFGTTWG
IQDANGEPAHTGCVAFGMDRLAVAMFHTHGTDLSAWPAKVRDILGL
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 chain4h2t Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4h2t Adaptation of aminoacyl-tRNA synthetase catalytic core to carrier protein aminoacylation.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		R159 L169 F172 M174 E176 K235 A250 C251 S253 C279 A281 G283 R286
Binding residue
(residue number reindexed from 1)		R143 L153 F156 M158 E160 K219 A234 C235 S237 C263 A265 G267 R270
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C131 R159 E161 R168 E176 K235 A250 S253 C279 R286
Catalytic site (residue number reindexed from 1) C115 R143 E145 R152 E160 K219 A234 S237 C263 R270
Enzyme Commision number 6.2.1.n2: amino acid--[acyl-carrier-protein] ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4h2t, PDBe:4h2t, PDBj:4h2t
PDBsum4h2t
PubMed23541895
UniProtQ89VT8|AACL1_BRADU Amino acid--[acyl-carrier-protein] ligase 1 (Gene Name=bll0957)

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