Structure of PDB 1o5w Chain A Binding Site BS02

Receptor Information
>1o5w Chain A (length=511) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGHMFDVVVIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEH
VKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFR
GAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKD
LIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFS
VTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETL
NHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVY
YKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKAD
RLAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTA
YFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREV
LNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVST
SVALLCFVLYK
Ligand information
Ligand IDMLG
InChIInChI=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
InChIKeyBTFHLQRNAMSNLC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1cc(Cl)ccc1OCCCN(CC#C)C
OpenEye OEToolkits 1.5.0CN(CCCOc1ccc(cc1Cl)Cl)CC#C
OpenEye OEToolkits 1.5.0C[N@](CCCOc1ccc(cc1Cl)Cl)CC#C
CACTVS 3.341CN(CCCOc1ccc(Cl)cc1Cl)CC#C
FormulaC13 H15 Cl2 N O
NameN-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNYLAMINE;
N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE
ChEMBLCHEMBL8706
DrugBankDB04017
ZINCZINC000022200090
PDB chain1o5w Chain A Residue 709 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1o5w Structure of rat monoamine oxidase a and its specific recognitions for substrates and inhibitors.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		I180 F208 Q215 C323 I335 T336 L337 Y407 Y444
Binding residue
(residue number reindexed from 1)		I171 F199 Q206 C314 I326 T327 L328 Y398 Y435
Annotation score1
Binding affinityBindingDB: IC50=2050nM,Ki=1200nM
Enzymatic activity
Catalytic site (original residue number in PDB) G71 R206 K305
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1o5w, PDBe:1o5w, PDBj:1o5w
PDBsum1o5w
PubMed15050826
UniProtP21396|AOFA_RAT Amine oxidase [flavin-containing] A (Gene Name=Maoa)

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