Structure of PDB 4bqs Chain C Binding Site BS02

Receptor Information
>4bqs Chain C (length=169) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APKAVLVGLPGSGKSTIGRRLAKALGVGLLDTDVAIEQRTGRSIADIFAT
DGEQEFRRIEEDVVRAALADHDGVLSLGGGAVTSPGVRAALAGHTVVYLE
ISAAEGVRRTGGNTVRPLLAGPDRAEKYRALMAKRAPLYRRVATMRVDTN
RRNPGAVVRHILSRLQVPS
Ligand information
Ligand IDK2Q
InChIInChI=1S/C10H12O5/c11-8-7-4-6(9(12)13)5-10(8,14)2-1-3-15-7/h1-2,5,7-8,11,14H,3-4H2,(H,12,13)/t7-,8+,10-/m1/s1
InChIKeyRGHXALVTPJSFBL-KHQFGBGNSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C1=CC2(O)C=CCOC(C1)C2O
OpenEye OEToolkits 1.9.2C1C=CC2(C=C(CC(C2O)O1)C(=O)O)O
OpenEye OEToolkits 1.9.2C1C=C[C@]2(C=C(C[C@H]([C@@H]2O)O1)C(=O)O)O
CACTVS 3.385O[CH]1[CH]2CC(=C[C]1(O)C=CCO2)C(O)=O
CACTVS 3.385O[C@H]1[C@H]2CC(=C[C@]1(O)C=CCO2)C(O)=O
FormulaC10 H12 O5
Name(1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4(Z),7-diene-8-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095921358
PDB chain4bqs Chain C Residue 1172 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4bqs Mycobacterium tuberculosis shikimate kinase inhibitors: design and simulation studies of the catalytic turnover.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		D34 G80 R136
Binding residue
(residue number reindexed from 1)		D33 G79 R135
Annotation score1
Binding affinityMOAD: Ki=62uM
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4bqs, PDBe:4bqs, PDBj:4bqs
PDBsum4bqs
PubMed23889343
UniProtP9WPY3|AROK_MYCTU Shikimate kinase (Gene Name=aroK)

[Back to BioLiP]