Structure of PDB 4itu Chain C Binding Site BS02

Receptor Information
>4itu Chain C (length=246) Species: 78245 (Xanthobacter autotrophicus Py2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRLKNEVIAITGGGAGIGLAIASAALREGAKVALIDLDQGLAERSAAMLS
TGGAVAKGFGADVTKAADITAAITSAEQTIGSLTGLVNNAGIAGFGSVHD
ADAAAWDRIMAVNVTGTFLASKAALAGMLERHKGTIVNFGSVAGLVGIPT
MAAYCAAKGAIVNLTRQMAADYSGRGVRVNAVCPGTVTSTGMGQQLLVQA
RRLAKYPIGRFGTPEDIAEAVIFLLSDQAAFVTGAAFAVDGGMTAI
Ligand information
Ligand ID1HS
InChIInChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1
InChIKeyQWNJCCLFGYAGRK-YFKPBYRVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(O)CCSCC(O)C
OpenEye OEToolkits 1.7.6CC(CSCCS(=O)(=O)O)O
CACTVS 3.370C[CH](O)CSCC[S](O)(=O)=O
OpenEye OEToolkits 1.7.6C[C@@H](CSCCS(=O)(=O)O)O
CACTVS 3.370C[C@H](O)CSCC[S](O)(=O)=O
FormulaC5 H12 O4 S2
Name2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain4itu Chain C Residue 302 [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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PDB4itu Crystal structures of S-HPCDH reveal determinants of stereospecificity for R- and S-hydroxypropyl-coenzyme M dehydrogenases.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S143 Y156 T188 R211 Y215
Binding residue
(residue number reindexed from 1)		S141 Y154 T186 R202 Y206
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G18 N115 S143 Y156 K160
Catalytic site (residue number reindexed from 1) G16 N113 S141 Y154 K158
Enzyme Commision number 1.1.1.269: 2-(S)-hydroxypropyl-CoM dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4itu, PDBe:4itu, PDBj:4itu
PDBsum4itu
PubMed23474457
UniProtA7IQH5|HCDS3_XANP2 2-(S)-hydroxypropyl-CoM dehydrogenase 3 (Gene Name=xecE3)

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