Structure of PDB 1b15 Chain B Binding Site BS01
Receptor Information
>1b15 Chain B (length=254) Species:
7225
(Scaptodrosophila lebanonensis) [
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MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKA
INPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQI
ERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPV
YSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEP
RVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHW
DSHI
Ligand information
Ligand ID
NAE
InChI
InChI=1S/C24H31N7O15P2/c1-10(32)4-11-2-3-30(5-12(11)21(26)37)23-18(35)16(33)13(44-23)6-42-47(38,39)46-48(40,41)43-7-14-17(34)19(36)24(45-14)31-9-29-15-20(25)27-8-28-22(15)31/h2-3,5,8-9,13-14,16-19,23-24,33-36H,4,6-7H2,1H3,(H5-,25,26,27,28,37,38,39,40,41)/t13-,14-,16-,17-,18-,19-,23-,24-/m1/s1
InChIKey
SGHBFOOIAAJJMI-YDKVLQLQSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CC(=O)Cc1cc[n+](cc1C(=O)N)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O
OpenEye OEToolkits 1.5.0
CC(=O)Cc1cc[n+](cc1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O
CACTVS 3.341
CC(=O)Cc1cc[n+](cc1C(N)=O)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341
CC(=O)Cc1cc[n+](cc1C(N)=O)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
Formula
C24 H31 N7 O15 P2
Name
NICOTINAMIDE ADENINE DINUCLEOTIDE ACETONE ADDUCT
ChEMBL
DrugBank
DB02732
ZINC
PDB chain
1b15 Chain B Residue 256 [
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Receptor-Ligand Complex Structure
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PDB
1b15
The catalytic reaction and inhibition mechanism of Drosophila alcohol dehydrogenase: observation of an enzyme-bound NAD-ketone adduct at 1.4 A resolution by X-ray crystallography.
Resolution
2.2 Å
Binding residue
(original residue number in PDB)
A12 G15 G16 I17 D37 R38 D63 V64 G91 A92 G93 I106 I136 S138 Y151 K155 P181 G182 I183 T184 T186 L188
Binding residue
(residue number reindexed from 1)
A12 G15 G16 I17 D37 R38 D63 V64 G91 A92 G93 I106 I136 S138 Y151 K155 P181 G182 I183 T184 T186 L188
Annotation score
3
Enzymatic activity
Catalytic site (original residue number in PDB)
N107 S138 Y151 K155
Catalytic site (residue number reindexed from 1)
N107 S138 Y151 K155
Enzyme Commision number
1.1.1.1
: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0004022
alcohol dehydrogenase (NAD+) activity
GO:0016491
oxidoreductase activity
GO:0042802
identical protein binding
Biological Process
GO:0006066
alcohol metabolic process
Cellular Component
GO:0005737
cytoplasm
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1b15
,
PDBe:1b15
,
PDBj:1b15
PDBsum
1b15
PubMed
10366509
UniProt
P10807
|ADH_DROLE Alcohol dehydrogenase (Gene Name=Adh)
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