Structure of PDB 4ciy Chain A Binding Site BS01

Receptor Information
>4ciy Chain A (length=136) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIVNVINGPNLGRLGRYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQ
LLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHA
REEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
Ligand information
Ligand IDNDY
InChIInChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12-,13-,15+/m1/s1
InChIKeyTUXIFONUTATTJM-BHPKHCPMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C2(O)C=C(C(O)Cc1ccccc1)C(O)C(O)C2
CACTVS 3.385O[CH]1C[C](O)(C=C([CH](O)Cc2ccccc2)[CH]1O)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[C@H](C2=C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O
CACTVS 3.385O[C@@H]1C[C@@](O)(C=C([C@H](O)Cc2ccccc2)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC(C2=CC(CC(C2O)O)(C(=O)O)O)O
FormulaC15 H18 O6
Name(1R,4R,5R)-1,4,5-trihydroxy-3-[(1R)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid
ChEMBLCHEMBL3233398
DrugBank
ZINCZINC000098209218
PDB chain4ciy 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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PDB4ciy Exploring the water-binding pocket of the type II dehydroquinase enzyme in the structure-based design of inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N12 Y24 N75 G77 G78 H81 H101 I102 S103 R112
Binding residue
(residue number reindexed from 1)		N10 Y17 N68 G70 G71 H74 H94 I95 S96 R105
Annotation score1
Binding affinityMOAD: Ki=27uM
PDBbind-CN: -logKd/Ki=4.57,Ki=27.0uM
Enzymatic activity
Catalytic site (original residue number in PDB) P11 N12 Y24 N75 G78 E99 H101 R108
Catalytic site (residue number reindexed from 1) P9 N10 Y17 N68 G71 E92 H94 R101
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:4ciy, PDBe:4ciy, PDBj:4ciy
PDBsum4ciy
PubMed24689821
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

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