Structure of PDB 4cl0 Chain A Binding Site BS01

Receptor Information
>4cl0 Chain A (length=140) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQS
DSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHI
SNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAE
Ligand information
Ligand ID9PY
InChIInChI=1S/C8H12O6/c1-3-5(10)6(11)4(9)2-8(3,14)7(12)13/h3-4,6,9,11,14H,2H2,1H3,(H,12,13)/t3-,4+,6-,8+/m0/s1
InChIKeyYHBCRPWBCJOXAZ-MIZGGHSWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(C(O)(C(=O)O)CC(O)C1O)C
CACTVS 3.385C[CH]1C(=O)[CH](O)[CH](O)C[C]1(O)C(O)=O
CACTVS 3.385C[C@H]1C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(O)=O
OpenEye OEToolkits 1.9.2CC1C(=O)C(C(CC1(C(=O)O)O)O)O
OpenEye OEToolkits 1.9.2C[C@H]1C(=O)[C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O
FormulaC8 H12 O6
Name(2R)-2-METHYL-3-DEHYDROQUINIC ACID
ChEMBL
DrugBank
ZINCZINC000213028285
PDB chain4cl0 Chain A Residue 1143 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cl0 Investigation of the Dehydratation Mechanism Catalyzed by the Type II Dehydroquinase
Resolution3.1 Å
Binding residue
(original residue number in PDB)		R19 Y24 N75 G77 G78 H81 H101 I102 S103 R112
Binding residue
(residue number reindexed from 1)		R17 Y22 N73 G75 G76 H79 H99 I100 S101 R110
Annotation score2
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:4cl0, PDBe:4cl0, PDBj:4cl0
PDBsum4cl0
PubMed
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

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