Structure of PDB 3muf Chain A Binding Site BS01
Receptor Information
>3muf Chain A (length=160) Species:
210
(Helicobacter pylori) [
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QHLVLIGFMGSGKSSLAQELGLALKLEVLDTDMIISERVGLSVREIFEEL
GEDNFRMFEKNLIDELKTLKTPHVISTGGGIVMHENLKGLGTTFYLKMDF
ETLIKRLNQKEREKRPLLNNLTQAKELFEKRQALYEKNASFIIDARGGLN
NSLKQVLQFI
Ligand information
Ligand ID
ADP
InChI
InChI=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
InChIKey
XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Formula
C10 H15 N5 O10 P2
Name
ADENOSINE-5'-DIPHOSPHATE
ChEMBL
CHEMBL14830
DrugBank
DB16833
ZINC
ZINC000012360703
PDB chain
3muf Chain A Residue 202 [
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Receptor-Ligand Complex Structure
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PDB
3muf
Structures of Helicobacter pylori shikimate kinase reveal a selective inhibitor-induced-fit mechanism
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
G11 S12 G13 K14 S15 S16 M99 R107 G148 G149
Binding residue
(residue number reindexed from 1)
G10 S11 G12 K13 S14 S15 M98 R106 G147 G148
Annotation score
5
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
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Cellular Component
External links
PDB
RCSB:3muf
,
PDBe:3muf
,
PDBj:3muf
PDBsum
3muf
PubMed
22438938
UniProt
P56073
|AROK_HELPY Shikimate kinase (Gene Name=aroK)
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