Structure of PDB 2iyy Chain A Binding Site BS01

Receptor Information
>2iyy Chain A (length=169) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APKAVLVGLPGSGKSTIGRRLAKALGVGLLDTDVAIEQRTGRSIADIFAT
DGEQEFRRIEEDVVRAALADHDGVLSLGGGAVTSPGVRAALAGHTVVYLE
ISAAEGVRRTGGNTVRPLLAGPDRAEKYRALMAKRAPLYRRVATMRVDTN
RRNPGAVVRHILSRLQVPS
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 chain2iyy Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2iyy Mechanism of Phosphoryl Transfer Catalyzed by Shikimate Kinase from Mycobacterium Tuberculosis.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		K15 D34 R58 G80 G81 L119 R136
Binding residue
(residue number reindexed from 1)		K14 D33 R57 G79 G80 L118 R135
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: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
View graph for
Cellular Component
External links
PDB RCSB:2iyy, PDBe:2iyy, PDBj:2iyy
PDBsum2iyy
PubMed17020768
UniProtP9WPY3|AROK_MYCTU Shikimate kinase (Gene Name=aroK)

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