Structure of PDB 1u3t Chain A Binding Site BS03
Receptor Information
>1u3t Chain A (length=374) Species:
9606
(Homo sapiens) [
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STAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDD
HVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKC
RICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYT
VVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGL
GGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPI
QEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQN
LSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVL
PFEKINEGFDLLHSGKSIRTILMF
Ligand information
Ligand ID
NAD
InChI
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
Software
SMILES
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[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
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[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
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)[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)C(=O)N
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
1u3t Chain A Residue 1377 [
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Receptor-Ligand Complex Structure
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PDB
1u3t
Structure of three class I human alcohol dehydrogenases complexed with isoenzyme specific formamide inhibitors
Resolution
2.49 Å
Binding residue
(original residue number in PDB)
C46 T48 H51 C174 T178 L200 G201 V203 D223 I224 I269 V292 G293 V294
Binding residue
(residue number reindexed from 1)
C46 T48 H51 C174 T178 L200 G201 V203 D223 I224 I269 V292 G293 V294
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
C46 G47 T48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Catalytic site (residue number reindexed from 1)
C46 G47 T48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Enzyme Commision number
1.1.1.1
: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0004022
alcohol dehydrogenase (NAD+) activity
GO:0004745
all-trans-retinol dehydrogenase (NAD+) activity
GO:0005515
protein binding
GO:0008270
zinc ion binding
GO:0016491
oxidoreductase activity
GO:0046872
metal ion binding
GO:1990362
butanol dehydrogenase (NAD+) activity
Biological Process
GO:0006066
alcohol metabolic process
GO:0042572
retinol metabolic process
GO:0042573
retinoic acid metabolic process
Cellular Component
GO:0005654
nucleoplasm
GO:0005737
cytoplasm
GO:0005829
cytosol
GO:0005886
plasma membrane
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1u3t
,
PDBe:1u3t
,
PDBj:1u3t
PDBsum
1u3t
PubMed
15449945
UniProt
P07327
|ADH1A_HUMAN Alcohol dehydrogenase 1A (Gene Name=ADH1A)
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