Structure of PDB 1r9d Chain B Binding Site BS01

Receptor Information
>1r9d Chain B (length=786) Species: 1492 (Clostridium butyricum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISKGFSTQTERINILKAQILNAKPCVESERAILITESFKQTEGQPAILRR
ALALKHILENIPITIRDQELIVGSLTKEPRSSQVFPEFSNKWLQDELDRL
NKRTGDAFQISEESKEKLKDVFEYWNGKTTSELATSYMTEETREAVNCDV
FTVGNYYYNGVGHVSVDYGKVLRVGFNGIINEAKEQLEKNRSIDPDFIKK
EKFLNSVIISCEAAITYVNRYAKKAKEIADNTSDAKRKAELNEIAKICSK
VSGEGAKSFYEACQLFWFIHAIINIESNGHSISPARFDQYMYPYYENDKN
ITDKFAQELIDCIWIKLNDINKVRDEISTKHFGGYPMYQNLIVGGQNSEG
KDATNKVSYMALEAAVHVKLPQPSLSVRIWNKTPDEFLLRAAELTREGLG
LPAYYNDEVIIPALVSRGLTLEDARDYGIIGCVEPQKPGKTEGWHDSAFF
NLARIVELTINSGFDKNKQIGPKTQNFEEMKSFDEFMKAYKAQMEYFVKH
MCCADNCIDIAHAERAPLPFLSSMVDNCIGKGKSLQDGGAEYNFSGPQGV
GVANIGDSLVAVKKIVFDENKITPSELKKTLNNDFKNSEEIQALLKNAPK
FGNDIDEVDNLAREGALVYCREVNKYTNPRGGNFQPGLYPSSINVYFGSL
TGATPDGRKSGQPLADGVSPSRGCDVSGPTAACNSVSKLDHFIASNGTLF
NQKFHPSALKGDNGLMNLSSLIRSYFDQKGFHVQFNVIDKKILLAAQKNP
EKYQDLIVRVAGYSAQFISLDKSIQNDIIARTEHVM
Ligand information
Ligand IDGOL
InChIInChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChIKeyPEDCQBHIVMGVHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(CO)O)O
ACDLabs 12.01
CACTVS 3.370		OCC(O)CO
FormulaC3 H8 O3
NameGLYCEROL;
GLYCERIN;
PROPANE-1,2,3-TRIOL
ChEMBLCHEMBL692
DrugBankDB09462
ZINCZINC000000895048
PDB chain1r9d Chain B Residue 1802 [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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PDB1r9d Insight into the mechanism of the B12-independent glycerol dehydratase from Clostridium butyricum: preliminary biochemical and structural characterization.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H164 H281 S282 Y339 C433 E435 D447 Y640
Binding residue
(residue number reindexed from 1)		H163 H280 S281 Y338 C432 E434 D446 Y639
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y339 G432 C433 G763
Catalytic site (residue number reindexed from 1) Y338 G431 C432 G762
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1r9d, PDBe:1r9d, PDBj:1r9d
PDBsum1r9d
PubMed15096031
UniProtQ8GEZ8

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