Structure of PDB 1we2 Chain A Binding Site BS02

Receptor Information
>1we2 Chain A (length=165) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APKAVLVGLPGSGKSTIGRRLAKALGVGLLDTDVAIEQRTGRSIADIFAT
DGEQEFRRIEEDVVRAALADHDGVLSLGGGAVTSPGVRAALAGHTVVYLE
ISAAEGVRRTGGNTVRPLLAGPDRAEKYRALMAKRAPLYRRVATMRVDTN
RRNPGAVVRHILSRL
Ligand information
Ligand IDDHK
InChIInChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,3,5-6,8-10H,2H2,(H,11,12)/t3-,5-,6-/m1/s1
InChIKeyYVYKOQWMJZXRRM-UYFOZJQFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@@H]1C[C@@H](C=C(O)[C@H]1O)C(O)=O
CACTVS 3.341O[CH]1C[CH](C=C(O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1[C@@H](C=C([C@H]([C@@H]1O)O)O)C(=O)O
OpenEye OEToolkits 1.5.0C1C(C=C(C(C1O)O)O)C(=O)O
ACDLabs 10.04O=C(O)C1C=C(O)C(O)C(O)C1
FormulaC7 H10 O5
Name3-DEHYDROSHIKIMATE
ChEMBL
DrugBank
ZINCZINC000103539000
PDB chain1we2 Chain A Residue 181 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1we2 Structure of shikimate kinase from Mycobacterium tuberculosis reveals the binding of shikimic acid.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D34 I45 F49 G79 G80 G81 L119 R136
Binding residue
(residue number reindexed from 1)		D33 I44 F48 G78 G79 G80 L118 R135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.36,Kd=44uM
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:0019632 shikimate metabolic process
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
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Cellular Component
External links
PDB RCSB:1we2, PDBe:1we2, PDBj:1we2
PDBsum1we2
PubMed15583379
UniProtP9WPY3|AROK_MYCTU Shikimate kinase (Gene Name=aroK)

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