Structure of PDB 5j6f Chain B Binding Site BS02

Receptor Information
>5j6f Chain B (length=340) Species: 1233873 (Geobacillus sp. GHH01) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGNERLDELRARVDEINLQLLKLINERGRLVQEIGKIKEAQGTHRYDPVR
ERKMLDLISEHNDGPFETSTLQHIFKEIFKAALELQEPENTIVEVKGERI
GDGNQYFVMGPCAVESYEQVAAVAEAVKKQGIKLLRGGAYKPRTSPYDFQ
GLGVEGLKILKRIADEFDLAVISEIVTPADIEIALDYIDVIQIGARNMQN
FELLKAAGQVNKPILLKRGLAATIEEFINAAEYIMSQGNGQIILCERGIR
TYERATRNTLDISAVPILKKETHLPVFVDVTHSTGRRDLLIPCAKAALAI
GADGVMAEVHPDPAVALSDSAQQMDIAQFNEFMEEVRAFQ
Ligand information
Ligand IDPRE
InChIInChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+
InChIKeyFPWMCUPFBRFMLH-XGAOUMNUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(C(=O)O)CC1(C=CC(O)C=C1)C(=O)O
OpenEye OEToolkits 1.5.0C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O
CACTVS 3.341O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O
CACTVS 3.341O[CH]1C=C[C](CC(=O)C(O)=O)(C=C1)C(O)=O
FormulaC10 H10 O6
NamePREPHENIC ACID
ChEMBL
DrugBankDB08427
ZINCZINC000100036740
PDB chain5j6f Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5j6f Interdomain Conformational Changes Provide Allosteric Regulation en Route to Chorismate.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		R27 K38 Y46 E51 M54
Binding residue
(residue number reindexed from 1)		R27 K38 Y46 E51 M54
Annotation score5
Enzymatic activity
Enzyme Commision number 2.5.1.54: 3-deoxy-7-phosphoheptulonate synthase.
5.4.99.5: chorismate mutase.
Gene Ontology
Molecular Function
GO:0003849 3-deoxy-7-phosphoheptulonate synthase activity
GO:0004106 chorismate mutase activity
GO:0016740 transferase activity
GO:0016832 aldehyde-lyase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0046417 chorismate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5j6f, PDBe:5j6f, PDBj:5j6f
PDBsum5j6f
PubMed27502275
UniProtL8A208

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