Structure of PDB 3n59 Chain G Binding Site BS01

Receptor Information
>3n59 Chain G (length=142) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQS
DSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHI
SNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHV
Ligand information
Ligand ID3DS
InChIInChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
InChIKeySLWWJZMPHJJOPH-PHDIDXHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C(C(C(=O)C=C1C(=O)O)O)O
CACTVS 3.370O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O
CACTVS 3.370O[CH]1CC(=CC(=O)[CH]1O)C(O)=O
ACDLabs 12.01O=C1C=C(C(=O)O)CC(O)C1O
OpenEye OEToolkits 1.7.6C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O
FormulaC7 H8 O5
Name(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid;
3-dehydroshikimate
ChEMBL
DrugBankDB04347
ZINCZINC000100018238
PDB chain3n59 Chain G Residue 147 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3n59 Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		R19 Y24 G77 G78 H81 H101 I102 S103 R112
Binding residue
(residue number reindexed from 1)		R17 Y22 G75 G76 H79 H99 I100 S101 R110
Annotation score5
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 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3n59, PDBe:3n59, PDBj:3n59
PDBsum3n59
PubMed21410435
UniProtP9WPX7|AROQ_MYCTU 3-dehydroquinate dehydratase (Gene Name=aroQ)

[Back to BioLiP]