Structure of PDB 1o5w Chain D Binding Site BS01

Receptor Information
>1o5w Chain D (length=506) 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
SVALLC
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 D Residue 3652 [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)		I3019 G3022 S3024 E3043 A3044 R3045 G3050 R3051 G3066 G3067 A3068 Y3069 P3243 V3244 I3273 K3305 W3397 Y3402 C3406 Y3407 G3434 T3435 G3443 Y3444 M3445 A3448
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 A439
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G3071 R3206 K3305
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
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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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