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Receptor Information

>8wfq Chain E (length=494) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDK
EDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATME
SMNGGKLYSNAYLSDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRH
EPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVAS
LIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEA
AGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAAS
RIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDL
IESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQ
IMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCY
GVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS

Ligand ID

NAI

InChI

InChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

BOPGDPNILDQYTO-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341	NC(=O)C1=CN(C=CC1)[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	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341	NC(=O)C1=CN(C=CC1)[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

Formula

C21 H29 N7 O14 P2

Name

1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH

PDB chain

8wfq Chain E Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8wfq The Crystal Structure of RALDH1 from Biortus.
Resolution	3.5 Å
Binding residue (original residue number in PDB)	I166 I167 W169 K193 A195 G226 G230 S247 V250 C303 Q350 E400 F402
Binding residue (residue number reindexed from 1)	I159 I160 W162 K186 A188 G219 G223 S240 V243 C296 Q343 E393 F395
Annotation score	4

Enzyme Commision number

1.2.1.19: aminobutyraldehyde dehydrogenase.
1.2.1.28: benzaldehyde dehydrogenase (NAD(+)).
1.2.1.3: aldehyde dehydrogenase (NAD(+)).
1.2.1.36: retinal dehydrogenase.

	Molecular Function
GO:0000166	nucleotide binding
GO:0001758	retinal dehydrogenase activity
GO:0004029	aldehyde dehydrogenase (NAD+) activity
GO:0005096	GTPase activator activity
GO:0005497	androgen binding
GO:0005515	protein binding
GO:0016491	oxidoreductase activity
GO:0016620	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0018479	benzaldehyde dehydrogenase (NAD+) activity
GO:0019145	aminobutyraldehyde dehydrogenase (NAD+) activity
GO:0051287	NAD binding
GO:0106373	3-deoxyglucosone dehydrogenase activity

	Biological Process
GO:0001523	retinoid metabolic process
GO:0006081	cellular aldehyde metabolic process
GO:0006629	lipid metabolic process
GO:0009449	gamma-aminobutyric acid biosynthetic process
GO:0030392	fructosamine catabolic process
GO:0036438	maintenance of lens transparency
GO:0042572	retinol metabolic process
GO:0110095	cellular detoxification of aldehyde
GO:0120163	negative regulation of cold-induced thermogenesis

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0030424	axon
GO:0042995	cell projection
GO:0045202	synapse
GO:0070062	extracellular exosome

PDB	RCSB:8wfq, PDBe:8wfq, PDBj:8wfq
PDBsum	8wfq
PubMed
UniProt	P00352\|AL1A1_HUMAN Aldehyde dehydrogenase 1A1 (Gene Name=ALDH1A1)

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Structure of PDB 8wfq Chain E Binding Site BS01