Structure of PDB 1o5w Chain C Binding Site BS01

Receptor Information
>1o5w Chain C (length=512) 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
SVALLCFVLYKI
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 C Residue 2652 [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)		I2019 G2022 S2024 E2043 A2044 R2045 G2050 R2051 G2066 G2067 A2068 Y2069 P2243 V2244 I2273 W2397 Y2402 C2406 Y2407 G2434 T2435 G2443 Y2444 M2445
Binding residue
(residue number reindexed from 1)		I10 G13 S15 E34 A35 R36 G41 R42 G57 G58 A59 Y60 P234 V235 I264 W388 Y393 C397 Y398 G425 T426 G434 Y435 M436
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G2071 R2206 K2305
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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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