Structure of PDB 1o5w Chain A Binding Site BS01

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 IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain1o5w Chain A Residue 652 [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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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)		I19 G22 S24 E43 A44 R45 G50 R51 G66 G67 A68 Y69 P243 V244 I273 K305 W397 Y402 C406 Y407 G434 T435 G443 Y444 M445
Binding residue
(residue number reindexed from 1)		I10 G13 S15 E34 A35 R36 G41 R42 G57 G58 A59 Y60 P234 V235 I264 K296 W388 Y393 C397 Y398 G425 T426 G434 Y435 M436
Annotation score1
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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