Structure of PDB 4civ Chain A Binding Site BS01

Receptor Information
>4civ Chain A (length=137) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQ
LLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHA
REEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHV
Ligand information
Ligand ID48P
InChIInChI=1S/C8H12O6/c9-3-4-1-8(14,7(12)13)2-5(10)6(4)11/h1,5-6,9-11,14H,2-3H2,(H,12,13)/t5-,6-,8+/m1/s1
InChIKeyQZOLOUIVSUKSKM-JKMUOGBPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCC1=C[C](O)(C[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.9.2C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)CO)O)O
OpenEye OEToolkits 1.9.2C1C(C(C(=CC1(C(=O)O)O)CO)O)O
CACTVS 3.385OCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
ACDLabs 12.01O=C(O)C1(O)C=C(CO)C(O)C(O)C1
FormulaC8 H12 O6
Name(1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-ene-1-carboxylic acid
ChEMBLCHEMBL3233396
DrugBank
ZINCZINC000098208479
PDB chain4civ 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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PDB4civ Exploring the water-binding pocket of the type II dehydroquinase enzyme in the structure-based design of inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		R19 G77 G78 H101 I102 S103 R112
Binding residue
(residue number reindexed from 1)		R17 G70 G71 H94 I95 S96 R105
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=4.95,Ki=11.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) P11 N12 R19 N75 G78 E99 H101 R108
Catalytic site (residue number reindexed from 1) P9 N10 R17 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:4civ, PDBe:4civ, PDBj:4civ
PDBsum4civ
PubMed24689821
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

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