Structure of PDB 4h2s Chain B Binding Site BS03

Receptor Information
>4h2s Chain B (length=297) 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
IQDANGEPAHTGCVAFGMDRLAVAMFHTHGTDLSAWPAKVRDILGLQ
Ligand information
Ligand IDPNS
InChIInChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyJDMUPRLRUUMCTL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
FormulaC11 H23 N2 O7 P S
Name4'-PHOSPHOPANTETHEINE
ChEMBL
DrugBankDB03912
ZINC
PDB chain4h2s Chain D Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4h2s Adaptation of aminoacyl-tRNA synthetase catalytic core to carrier protein aminoacylation.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y132 N255 H257
Binding residue
(residue number reindexed from 1)		Y116 N239 H241
Annotation score1
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
View graph for
Biological Process
External links
PDB RCSB:4h2s, PDBe:4h2s, PDBj:4h2s
PDBsum4h2s
PubMed23541895
UniProtQ89VT8|AACL1_BRADU Amino acid--[acyl-carrier-protein] ligase 1 (Gene Name=bll0957)

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