Structure of PDB 6sfh Chain A Binding Site BS01

Receptor Information
>6sfh Chain A (length=237) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THVEVVATIAPQLYIEETLIQKINHRIDAIDVLELRIDQIENVTVNQVAE
MITKLKVMQDSFKLLVTYRTKLQGGYGQFTNDLYLNLISDLANINGIDMI
DIEWQADIDIEKHQRIITHLQQYNKEVVISHHNFESTPPLDELQFIFFKM
QKFNPEYVKLAVMPHNKNDVLNLLQAMSTFSDTMDCKVVGISMSKLGLIS
RTAQGVFGGALTYGCIGEPQAPGQIDVTDLKAQVTLY
Ligand information
Ligand IDL9Z
InChIInChI=1S/C8H15NO5/c9-3-8(14)2-4(7(12)13)1-5(10)6(8)11/h4-6,10-11,14H,1-3,9H2,(H,12,13)/t4-,5+,6-,8-/m0/s1
InChIKeyYNLZKDMNCIPLRS-GCJQMDKQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.7C1C(CC(C(C1O)O)(CN)O)C(=O)O
OpenEye OEToolkits 2.0.7C1[C@@H](C[C@@]([C@H]([C@@H]1O)O)(CN)O)C(=O)O
CACTVS 3.385NC[C]1(O)C[CH](C[CH](O)[CH]1O)C(O)=O
FormulaC8 H15 N O5
Name(1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6sfh Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sfh Self-Immolation of a Bacterial Dehydratase Enzyme by its Epoxide Product.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		E35 R37 R70 H133 K160 R202 Y214 A222 Q225
Binding residue
(residue number reindexed from 1)		E34 R36 R69 H132 K159 R201 Y213 A221 Q224
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q74 H133 K160
Catalytic site (residue number reindexed from 1) Q73 H132 K159
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:0046279 3,4-dihydroxybenzoate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6sfh, PDBe:6sfh, PDBj:6sfh
PDBsum6sfh
PubMed32259333
UniProtQ2YWJ9|AROD_STAAB 3-dehydroquinate dehydratase (Gene Name=aroD)

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