Structure of PDB 7rad Chain A Binding Site BS02

Receptor Information
>7rad Chain A (length=493) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPSPILNPDIPYNQLFINNEWQDAVSKKTFPTVNPTTGEVIGHVAEGDRA
DVDRAVKAAREAFRLGSPWRRMDASERGRLLNRLADLVERDRVYLASLET
LDNGKPFQESYALDLDEVIKVYRYFAGWADKWHGKTIPMDGQHFCFTRHE
PVGVCGQIIPWNFPLVMQGWKLAPALATGNTVVMKVAEQTPLSALYLASL
IKEAGFPPGVVNIITGYGPTAGAAIAQHMDVDKVAFTGSTEVGHLIQKAA
GDSNLKRVTLELGGKSPSIVLADADMEHAVEQCHEALFFNMGQCCCAGSR
TFVEESIYNEFLERTVEKAKQRKVGNPFELDTQQGPQVDKEQFERVLGYI
QLGQKEGAKLLCGGERFGERGFFIKPTVFGGVQDDMRIAKEEIFGPVQPL
FKFKKIEEVVERANNTRYGLAAAVFTRDLDKAMYFTQALQAGTVWVNTYN
IVTCHTPFGGFKESGNGRELGEDGLKAYTEVKTVTIKVPQKNS
Ligand information
Ligand IDZGJ
InChIInChI=1S/C26H25N3O/c1-30-25-12-6-5-11-23(25)24-19-29(26-27-17-7-8-18-28(24)26)22-15-13-21(14-16-22)20-9-3-2-4-10-20/h2-6,9-16,19H,7-8,17-18H2,1H3/p+1
InChIKeyHGDBKVRVNGXGJR-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccccc1c2c[n+](c3NCCCCn23)c4ccc(cc4)c5ccccc5
ACDLabs 12.01COc1ccccc1c1c[n+](c2NCCCCn21)c1ccc(cc1)c1ccccc1
OpenEye OEToolkits 2.0.7COc1ccccc1c2c[n+](c3n2CCCCN3)c4ccc(cc4)c5ccccc5
FormulaC26 H26 N3 O
Name3-(2-methoxyphenyl)-1-(4-phenylphenyl)-6,7,8,9-tetrahydro-5~{H}-imidazo[1,2-a][1,3]diazepine
ChEMBL
DrugBank
ZINC
PDB chain7rad Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rad Inhibitors targeted to aldehyde dehydrogenase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L120 E124 F170 E292 F296 N457 V459
Binding residue
(residue number reindexed from 1)		L113 E117 F163 E285 F289 N450 V452
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.1.3: aldehyde dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0004029 aldehyde dehydrogenase (NAD+) 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
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006068 ethanol catabolic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7rad, PDBe:7rad, PDBj:7rad
PDBsum7rad
PubMed
UniProtP30837|AL1B1_HUMAN Aldehyde dehydrogenase X, mitochondrial (Gene Name=ALDH1B1)

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