Structure of PDB 1cw3 Chain D Binding Site BS02
Receptor Information
>1cw3 Chain D (length=494) Species:
9606
(Homo sapiens) [
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AVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDK
EDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALE
TLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRH
EPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVAN
LIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVA
AGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGS
RTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGY
INTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQ
ILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCY
DVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS
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
1cw3 Chain D Residue 4502 [
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Receptor-Ligand Complex Structure
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PDB
1cw3
Human liver mitochondrial aldehyde dehydrogenase: three-dimensional structure and the restoration of solubility and activity of chimeric forms.
Resolution
2.58 Å
Binding residue
(original residue number in PDB)
I165 I166 P167 W168 K192 E195 G225 G229 F243 G245 S246 I249 L269 G270 C302 Q349 K352 E399 F401
Binding residue
(residue number reindexed from 1)
I159 I160 P161 W162 K186 E189 G219 G223 F237 G239 S240 I243 L263 G264 C296 Q343 K346 E393 F395
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
N169 K192 E268 C302 E399 E476
Catalytic site (residue number reindexed from 1)
N163 K186 E262 C296 E393 E470
Enzyme Commision number
1.2.1.3
: aldehyde dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0004029
aldehyde dehydrogenase (NAD+) activity
GO:0004030
aldehyde dehydrogenase [NAD(P)+] activity
GO:0008957
phenylacetaldehyde dehydrogenase (NAD+) activity
GO:0009055
electron transfer activity
GO:0016491
oxidoreductase activity
GO:0016620
oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0051287
NAD binding
GO:0106435
carboxylesterase activity
Biological Process
GO:0005975
carbohydrate metabolic process
GO:0006066
alcohol metabolic process
GO:0006068
ethanol catabolic process
GO:0018937
nitroglycerin metabolic process
GO:0046185
aldehyde catabolic process
GO:1903179
regulation of dopamine biosynthetic process
GO:1905627
regulation of serotonin biosynthetic process
Cellular Component
GO:0005739
mitochondrion
GO:0005759
mitochondrial matrix
GO:0070062
extracellular exosome
View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:1cw3
,
PDBe:1cw3
,
PDBj:1cw3
PDBsum
1cw3
PubMed
10631996
UniProt
P05091
|ALDH2_HUMAN Aldehyde dehydrogenase, mitochondrial (Gene Name=ALDH2)
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