Structure of PDB 3inl Chain B Binding Site BS01

Receptor Information
>3inl Chain B (length=494) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDK
EDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALE
TLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRH
EPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVAN
LIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVA
AGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCSCAGS
RTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGY
INTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQ
ILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCY
DVFGAQSPFGGYKMSGSGRELGEYGLQAYTKVKTVTVKVPQKNS
Ligand information
Ligand IDBXB
InChIInChI=1S/C15H11Cl2NO3/c16-10-2-1-3-11(17)14(10)15(19)18-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2,(H,18,19)
InChIKeyNMKJFZCBCIUYHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)Cl)C(=O)NCc2ccc3c(c2)OCO3)Cl
ACDLabs 11.02
CACTVS 3.352		Clc1cccc(Cl)c1C(=O)NCc2ccc3OCOc3c2
FormulaC15 H11 Cl2 N O3
NameN-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
ChEMBLCHEMBL465952
DrugBank
ZINCZINC000000355432
PDB chain3inl Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3inl Alda-1 is an agonist and chemical chaperone for the common human aldehyde dehydrogenase 2 variant.
Resolution1.862 Å
Binding residue
(original residue number in PDB)		M124 F170 L173 F292 F296 D457 V458 F459
Binding residue
(residue number reindexed from 1)		M118 F164 L167 F286 F290 D451 V452 F453
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N169 K192 E268 S302 E399 E476
Catalytic site (residue number reindexed from 1) N163 K186 E262 S296 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3inl, PDBe:3inl, PDBj:3inl
PDBsum3inl
PubMed20062057
UniProtP05091|ALDH2_HUMAN Aldehyde dehydrogenase, mitochondrial (Gene Name=ALDH2)

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