Structure of PDB 2shk Chain B Binding Site BS02

Receptor Information
>2shk Chain B (length=162) Species: 556 (Dickeya chrysanthemi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEPIFMVGARGCGKTTVGRELARALGYEFVDTDIFMQHTSGMTVADVVA
AEGWPGFRRRESEALQAVATPNRVVATGGGMVLLEQNRQFMRAHGTVVYL
FAPAEELALRLQLTGRPIAEEMEAVLREREALYQDVAHYVVDATQPPAAI
VCELMQTMRLPA
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 chain2shk Chain B Residue 905 [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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PDB2shk Crystallization and preliminary X-ray crystallographic analysis of shikimate kinase from Erwinia chrysanthemi.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G12 C13 G14 K15 T16 T17 R110 Q155 P157
Binding residue
(residue number reindexed from 1)		G12 C13 G14 K15 T16 T17 R110 Q145 P147
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.71: shikimate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004765 shikimate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
GO:0016310 phosphorylation
GO:0019752 carboxylic acid metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2shk, PDBe:2shk, PDBj:2shk
PDBsum2shk
PubMed15299895
UniProtP10880|AROL_DICCH Shikimate kinase 2 (Gene Name=aroL)

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