Structure of PDB 4cky Chain A Binding Site BS01

Receptor Information
>4cky Chain A (length=134) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIVNVINGPNLGRLGRGTTHDELVALIEREAAELGLKAVVRQSDSEAQLL
DWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHARE
EFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
Ligand information
Ligand IDND3
InChIInChI=1S/C9H14O6/c1-8(2)6(12)5(11)4(10)3-9(8,15)7(13)14/h4-5,10-11,15H,3H2,1-2H3,(H,13,14)/t4-,5+,9+/m1/s1
InChIKeyFWOMLGVRVSLROK-YZNMAWMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1(C(=O)C(C(CC1(C(=O)O)O)O)O)C
ACDLabs 12.01O=C1C(C(O)(C(=O)O)CC(O)C1O)(C)C
OpenEye OEToolkits 1.9.2CC1(C(=O)[C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)C
CACTVS 3.385CC1(C)C(=O)[CH](O)[CH](O)C[C]1(O)C(O)=O
CACTVS 3.385CC1(C)C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(O)=O
FormulaC9 H14 O6
Name2,2-dimethyl-3-dehydroquinic acid
ChEMBL
DrugBank
ZINCZINC000230505609
PDB chain4cky Chain A Residue 1148 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cky Investigation of the Dehydratation Mechanism Catalyzed by the Type II Dehydroquinase
Resolution1.65 Å
Binding residue
(original residue number in PDB)		L13 N75 G77 G78 H81 H101 I102 S103 R112
Binding residue
(residue number reindexed from 1)		L11 N66 G68 G69 H72 H92 I93 S94 R103
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) P11 N12 N75 G78 E99 H101 R108
Catalytic site (residue number reindexed from 1) P9 N10 N66 G69 E90 H92 R99
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:4cky, PDBe:4cky, PDBj:4cky
PDBsum4cky
PubMed
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

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