Structure of PDB 3h7j Chain B Binding Site BS03

Receptor Information
>3h7j Chain B (length=224) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTKEDMQELYFPTPKLIEWENGVRQYSTVRGDTEVLMSYVPPHTNVEPHQ
HKEVQIGMVVSGELMMTVGDVTRKMTALESAYIAPPHVPHGARNDTDQEV
IAIDIKRLKADETYTSPEDYFLDIFKTRDLLPGMEVTFFVEDWVEIMLAK
IPGNGGEMPFHKHRNEQIGICIGGGYDMTVEGCTVEMKFGTAYFCEPRED
HGAINRSEKESKSINIFFPPRYNR
Ligand information
Ligand IDPPY
InChIInChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyBTNMPGBKDVTSJY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(=O)C(=O)O
CACTVS 3.341OC(=O)C(=O)Cc1ccccc1
ACDLabs 10.04O=C(C(=O)O)Cc1ccccc1
FormulaC9 H8 O3
Name3-PHENYLPYRUVIC ACID
ChEMBLCHEMBL1162488
DrugBankDB03884
ZINCZINC000000901485
PDB chain3h7j Chain B Residue 246 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h7j Role of Bacillus subtilis BacB in the synthesis of bacilysin
Resolution1.87 Å
Binding residue
(original residue number in PDB)		M159 H162 H164 Q168 H202 A204 F218 Y223
Binding residue
(residue number reindexed from 1)		M158 H161 H163 Q167 H201 A203 F217 Y222
Annotation score1
Enzymatic activity
Enzyme Commision number 5.3.3.19: 3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate isomerase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016853 isomerase activity
GO:0016863 intramolecular oxidoreductase activity, transposing C=C bonds
GO:0046872 metal ion binding
GO:0050897 cobalt ion binding
Biological Process
GO:0017000 antibiotic biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3h7j, PDBe:3h7j, PDBj:3h7j
PDBsum3h7j
PubMed19776011
UniProtP39639|BACB_BACSU H2HPP isomerase (Gene Name=bacB)

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