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Structure of PDB 1o5w Chain B Binding Site BS02

Receptor Information

>1o5w Chain B (length=503) Species: 10116 (Rattus norvegicus)

AGHMFDVVVIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEH
VKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFR
GAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKD
LIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFS
VTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETL
NHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVY
YKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKAD
RLAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTA
YFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREV
LNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVST
SVA

Ligand information

• Ligand ID: MLG
• InChI: InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
• InChIKey: BTFHLQRNAMSNLC-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: Clc1cc(Cl)ccc1OCCCN(CC#C)C
  OpenEye OEToolkits 1.5.0: CN(CCCOc1ccc(cc1Cl)Cl)CC#C
  OpenEye OEToolkits 1.5.0: C[N@](CCCOc1ccc(cc1Cl)Cl)CC#C
  CACTVS 3.341: CN(CCCOc1ccc(Cl)cc1Cl)CC#C
• Formula: C13 H15 Cl2 N O
• Name: N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNYLAMINE;
  N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE
• ChEMBL: CHEMBL8706
• DrugBank: DB04017
• ZINC: ZINC000022200090
• PDB chain: 1o5w Chain B Residue 1709

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1o5w Structure of rat monoamine oxidase a and its specific recognitions for substrates and inhibitors.
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): I1180 F1208 Q1215 C1323 I1335 T1336 Y1407 Y1444
• Binding residue (residue number reindexed from 1): I171 F199 Q206 C314 I326 T327 Y398 Y435
• Annotation score: 1
• Binding affinity: BindingDB: IC50=2050nM,Ki=1200nM

Enzymatic activity

• Catalytic site (original residue number in PDB): G1071 R1206 K1305
• Catalytic site (residue number reindexed from 1): G62 R197 K296
• Enzyme Commision number: 1.4.3.21: primary-amine oxidase.
  1.4.3.4: monoamine oxidase.

Gene Ontology

Molecular Function

• GO:0008131 primary methylamine oxidase activity
• GO:0016491 oxidoreductase activity
• GO:0050660 flavin adenine dinucleotide binding
• GO:0051378 serotonin binding
• GO:0052595 aliphatic amine oxidase activity
• GO:0097621 monoamine oxidase activity

Biological Process

• GO:0006584 catecholamine metabolic process
• GO:0009967 positive regulation of signal transduction
• GO:0042420 dopamine catabolic process
• GO:0042424 catecholamine catabolic process
• GO:0042428 serotonin metabolic process
• GO:0042443 phenylethylamine metabolic process

Cellular Component

• GO:0005739 mitochondrion
• GO:0005741 mitochondrial outer membrane

External links

• PDB: RCSB:1o5w, PDBe:1o5w, PDBj:1o5w
• PDBsum: 1o5w
• PubMed: 15050826
• UniProt: P21396|AOFA_RAT Amine oxidase [flavin-containing] A (Gene Name=Maoa)

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