Structure of PDB 3muf Chain A Binding Site BS02

Receptor Information
>3muf Chain A (length=160) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QHLVLIGFMGSGKSSLAQELGLALKLEVLDTDMIISERVGLSVREIFEEL
GEDNFRMFEKNLIDELKTLKTPHVISTGGGIVMHENLKGLGTTFYLKMDF
ETLIKRLNQKEREKRPLLNNLTQAKELFEKRQALYEKNASFIIDARGGLN
NSLKQVLQFI
Ligand information
Ligand IDS3P
InChIInChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1
InChIKeyQYOJSKGCWNAKGW-PBXRRBTRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O
CACTVS 3.341O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O
CACTVS 3.341O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O
ACDLabs 10.04O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1
FormulaC7 H11 O8 P
NameSHIKIMATE-3-PHOSPHATE
ChEMBLCHEMBL95193
DrugBankDB04328
ZINCZINC000003870237
PDB chain3muf Chain A Residue 201 [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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PDB3muf Structures of Helicobacter pylori shikimate kinase reveal a selective inhibitor-induced-fit mechanism
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M10 D33 R57 G79 G80 G81 R116 R132
Binding residue
(residue number reindexed from 1)		M9 D32 R56 G78 G79 G80 R115 R131
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=6.49,Kd=0.32uM
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3muf, PDBe:3muf, PDBj:3muf
PDBsum3muf
PubMed22438938
UniProtP56073|AROK_HELPY Shikimate kinase (Gene Name=aroK)

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