Structure of PDB 2xb8 Chain A Binding Site BS01

Receptor Information
>2xb8 Chain A (length=141) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQS
DSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHI
SNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
Ligand information
Ligand IDXNW
InChIInChI=1S/C15H18O7/c1-22-9-4-2-8(3-5-9)6-10-12(17)13(18)11(16)7-15(10,21)14(19)20/h2-5,10-11,13,16,18,21H,6-7H2,1H3,(H,19,20)/t10-,11+,13-,15+/m0/s1
InChIKeyKDOXKRDIRCHNDT-YODMDTAWSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1ccc(C[CH]2C(=O)[CH](O)[CH](O)C[C]2(O)C(O)=O)cc1
OpenEye OEToolkits 1.6.1COc1ccc(cc1)CC2C(=O)C(C(CC2(C(=O)O)O)O)O
OpenEye OEToolkits 1.6.1COc1ccc(cc1)C[C@H]2C(=O)[C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O
CACTVS 3.352COc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(O)=O)cc1
ACDLabs 10.04O=C1C(O)C(O)CC(O)(C(=O)O)C1Cc2ccc(OC)cc2
FormulaC15 H18 O7
Name(1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4-METHOXYBENZYL)-3-OXOCYCLOHEXANECARBOXYLIC ACID;
(2R)-2-METHOXYBENZYL-3-DEHYDROQUINIC ACID
ChEMBL
DrugBank
ZINCZINC000058638839
PDB chain2xb8 Chain A Residue 1144 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xb8 Understanding the Key Factors that Control the Inhibition of Type II Dehydroquinase by (2R)-2- Benzyl-3-Dehydroquinic Acids.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N12 L13 Y24 N75 G77 G78 H81 H101 I102 S103 V105 R112
Binding residue
(residue number reindexed from 1)		N10 L11 Y22 N73 G75 G76 H79 H99 I100 S101 V103 R110
Annotation score1
Binding affinityMOAD: Ki=26nM
PDBbind-CN: -logKd/Ki=7.59,Ki=26nM
Enzymatic activity
Catalytic site (original residue number in PDB) P11 N12 R19 Y24 N75 G78 E99 H101 R108
Catalytic site (residue number reindexed from 1) P9 N10 R17 Y22 N73 G76 E97 H99 R106
Enzyme Commision number 4.2.1.10: 3-dehydroquinate dehydratase.
Gene Ontology
Molecular Function
GO:0003855 3-dehydroquinate dehydratase activity
GO:0016829 lyase activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
GO:0019631 quinate catabolic process
Cellular Component
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:2xb8, PDBe:2xb8, PDBj:2xb8
PDBsum2xb8
PubMed20815012
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

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