Structure of PDB 4h2u Chain A Binding Site BS02

Receptor Information
>4h2u Chain A (length=295) Species: 224911 (Bradyrhizobium diazoefficiens USDA 110) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPLDHLADKLFHSMGSDGVYARTALYESIVERLAALITSHREAGTEALRF
PPVMSRAQLEKSGYLKSFPNLLGCVCGLHGTEREINAAVSRFDAGGDWTT
SLSPADLVLSPAACYPVYPIAASRGPLPKGGLRFDVAADCFRREPSKHLD
RLQSFRMREYVCIGTPDDVSDFRERWMVRAQAIARDLGLTFRVDYASDPF
FGRVGQMKAVSQKQQQLKFELLIPLRSEEQPTACMSFNYHREHFGTTWGI
QDANGEPAHTGCVAFGMDRLAVAMFHTHGTDLSAWPAKVRDILGL
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 chain4h2u Chain A 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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PDB4h2u Adaptation of aminoacyl-tRNA synthetase catalytic core to carrier protein aminoacylation.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R159 E161 R168 L169 F172 M174 K235 A250 C251 M252 S253 G283 R286
Binding residue
(residue number reindexed from 1)		R142 E144 R151 L152 F155 M157 K218 A233 C234 M235 S236 G266 R269
Annotation score5
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) C114 R142 E144 R151 E159 K218 A233 S236 C262 R269
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
View graph for
Biological Process
External links
PDB RCSB:4h2u, PDBe:4h2u, PDBj:4h2u
PDBsum4h2u
PubMed23541895
UniProtQ89VT8|AACL1_BRADU Amino acid--[acyl-carrier-protein] ligase 1 (Gene Name=bll0957)

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