Structure of PDB 3pii Chain A Binding Site BS03

Receptor Information
>3pii Chain A (length=337) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWP
VKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLS
GQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAG
VTTYKALKVTGAKPGEWVAIYGIGGFGHVAVQYAKAMGLNVVAVDIGDEK
LELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNS
IRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAA
EGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLE
Ligand information
Ligand IDBMD
InChIInChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
InChIKeyDNSISZSEWVHGLH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N)CCC
OpenEye OEToolkits 1.5.0CCCC(=O)N
CACTVS 3.341CCCC(N)=O
FormulaC4 H9 N O
NameBUTYRAMIDE
ChEMBLCHEMBL1231396
DrugBankDB02121
ZINCZINC000001586734
PDB chain3pii Chain A Residue 600 [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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PDB3pii Crystal Structure of mutant of ht- Alcohol dehydrogenase
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T40 H61 W87 C148
Binding residue
(residue number reindexed from 1)		T40 H61 W87 C148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C38 H39 T40 H43 H61 E62 C92 C95 C98 C106 K110 C148 T152 R331
Catalytic site (residue number reindexed from 1) C38 H39 T40 H43 H61 E62 C92 C95 C98 C106 K110 C148 T152 R331
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3pii, PDBe:3pii, PDBj:3pii
PDBsum3pii
PubMed
UniProtP42328|ADH3_GEOSE Alcohol dehydrogenase

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