Structure of PDB 3wo1 Chain A Binding Site BS01

Receptor Information
>3wo1 Chain A (length=466) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKTVLVIADLGGCPPHMFYKSAAEKYNLVSFIPRPFAITASHAALIEKYS
VAVIKDKDYFKSLADFEHPDSIYWAHEDHNKPEEEVVEQIVKVAEMFGAD
AITTNNELFIAPMAKACERLGLRGAGVQAAENARDKNKMRDAFNKAGVKS
IKNKRVTTLEDFRAALEEIGTPLILKPTYLASSIGVTLITDTETAEDEFN
RVNDYLKSINVPKAVTFEAPFIAEEFLQGEYGDWYQTEGYSDYISIEGIM
ADGEYFPIAIHDKTPQIGFTETSHITPSILDEEAKKKIVEAAKKANEGLG
LQNCATHTEIKLMKNREPGLIESAARFAGANMIPNIKKVFGLDMAQLLLD
VLCFGKDADLPDGLLDQEPYYVADCHLYPQHFKQNGQIPETAEDLVIEAI
DIPDGLLKGDTEIVSFSAAAPGTSVDLTLFEAFNSIAAFELKGSNSQDVA
ESIRQIQQHAKLTAKY
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3wo1 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wo1 Single Mutation Alters the Substrate Specificity of l-Amino Acid Ligase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K178 S184 S185 F228 L229 Q268 E311 E324
Binding residue
(residue number reindexed from 1)		K176 S182 S183 F226 L227 Q266 E309 E322
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.49: L-alanine--L-anticapsin ligase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0034026 L-amino-acid alpha-ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3wo1, PDBe:3wo1, PDBj:3wo1
PDBsum3wo1
PubMed24702628
UniProtP39641|BACD_BACSU Alanine--anticapsin ligase (Gene Name=bacD)

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