Structure of PDB 2vvl Chain H Binding Site BS01

Receptor Information
>2vvl Chain H (length=478) Species: 5061 (Aspergillus niger) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTSRDGYQWTPETGLTQGVPSLGVISPPTNIPWDVIVIGGGYCGLTATRD
LTVAGFKTLLLEARDRIGGRSWSSNIDGYPYEMGGTWVHWHQSHVWREIT
RYKMHNALSPSFNFSRGVNHFQLRTNPTTSTYMTHEAEDELLRSALHKFT
NVDGTNGRTVLPFPHDMFYVPEFRKYDEMSYSERIDQIRDELSLNERSSL
EAFILLCSGGTLENSSFGEFLHWWAMSGYTYQGCMDCLMSYKFKDGQSAF
ARRFWEEAAGTGRLGYVFGCPVRSVVNERDAARVTARDGREFVAKRVVCT
IPLNVLSTIQFSPALSTERISAMQAGHVSMCTKVHAEVDNKDMRSWTGIA
YPFNKLCYAIGDGTTPAGNTHLVCFGTDANHIQPDEDVRETLKAVGQLAP
GTFGVKRLVFHNWVKDEFAKGAWFFSRPGMVSECLQGLREKHGGVVFANS
DWALGWRSFIDGAIEEGTRAARVVLEEL
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 chain2vvl Chain H Residue 600 [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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PDB2vvl The Structure of Monoamine Oxidase from Aspergillus Niger Provides a Molecular Context for Improvements in Activity Obtained by Directed Evolution.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		G48 C50 E69 A70 R71 G76 R77 G91 G92 T93 W94 P278 V279 I308 W420 F425 A429 W430 N456 S457 S465 F466 I467 A470
Binding residue
(residue number reindexed from 1)		G41 C43 E62 A63 R64 G69 R70 G84 G85 T86 W87 P271 V272 I301 W413 F418 A422 W423 N449 S450 S458 F459 I460 A463
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H96
Catalytic site (residue number reindexed from 1) H89
Enzyme Commision number 1.4.3.4: monoamine oxidase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0097621 monoamine oxidase activity
Cellular Component
GO:0005777 peroxisome

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2vvl, PDBe:2vvl, PDBj:2vvl
PDBsum2vvl
PubMed18951902
UniProtP46882|AOFN_ASPNG Monoamine oxidase N (Gene Name=maoN)

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