Structure of PDB 2ved Chain B Binding Site BS01

Receptor Information
>2ved Chain B (length=254) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKRIKDEEDVEKELGLPVLGSIQKFNMTNTRRSTSSLIVHEQPKSPISEK
FRGIRSNIMFANPDSAVQSIVITSEAPGAGMSTIAANLAVAYAQAGYKTL
IVDGDMRKPTQHYIFNLPNNEGLSSLLLNWSTYQDSIISTEIEDLDVLTS
GPIPPNPSELITSRAFANLYDTLLMNYNFVIIDTPPVNTVTDAQLFSKFT
GNVVYVVNSENNNKDEVKKGKELIEATGAKLLGVVLNRMPKDKSASYYAY
YGTD
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 chain2ved Chain B Residue 2229 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ved Structural Basis for the Regulation Mechanism of the Tyrosine Kinase Capb from Staphylococcus Aureus.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		K220 G1052 A1053 G1054 M1055 S1056 T1057 N1211 R1212
Binding residue
(residue number reindexed from 1)		K24 G78 A79 G80 M81 S82 T83 N237 R238
Annotation score5
Enzymatic activity
Enzyme Commision number ?
2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004713 protein tyrosine kinase activity
GO:0004715 non-membrane spanning protein tyrosine kinase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0016310 phosphorylation
GO:0045226 extracellular polysaccharide biosynthetic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ved, PDBe:2ved, PDBj:2ved
PDBsum2ved
PubMed18547145
UniProtA8YPQ5;
A8YPQ6

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