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Structure of PDB 1cw3 Chain E Binding Site BS01

Receptor Information

>1cw3 Chain E (length=494) Species: 9606 (Homo sapiens)

AVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDK
EDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALE
TLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRH
EPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVAN
LIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVA
AGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGS
RTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGY
INTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQ
ILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCY
DVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 1cw3 Chain E Residue 5501

Receptor-Ligand Complex Structure

Structure summary

• 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): V40 D109 Q196
• Binding residue (residue number reindexed from 1): V34 D103 Q190
• Annotation score: 1

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

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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