Structure of PDB 2vvl Chain A Binding Site BS01

Receptor Information
>2vvl Chain A (length=478) Species: 5061 (Aspergillus niger) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTSRDGYQWTPETGLTQGVPSLGVISPPTNIWDVIVIGGGYCGLTATRDL
TVAGFKTLLLEARDRIGGRSWSSNIDGYPYEMGGTWVHWHQSHVWREITR
YKMHNALSPSFNFSRGVNHFQLRTNPTTSTYMTHEAEDELLRSALHKFTN
VDGTNGRTVLPFPHDMFYVPEFRKYDEMSYSERIDQIRDELSLNERSSLE
AFILLCSGGTLENSSFGEFLHWWAMSGYTYQGCMDCLMSYKFKDGQSAFA
RRFWEEAAGTGRLGYVFGCPVRSVVNERDAARVTARDGREFVAKRVVCTI
PLNVLSTIQFSPALSTERISAMQAGHVSMCTKVHAEVDNKDMRSWTGIAY
PFNKLCYAIGDGTTPAGNTHLVCFGTDANHIQPDEDVRETLKAVGQLAPG
TFGVKRLVFHNWVKDEFAKGAWFFSRPGMVSECLQGLREKHGGVVFANSD
WALGWRSFIDGAIEEGTRAARVVLEELG
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 A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		G46 G48 C50 E69 A70 R71 G76 R77 G91 G92 T93 W94 P278 V279 I308 P309 W420 F425 A429 W430 N456 S457 S465 F466 I467 A470
Binding residue
(residue number reindexed from 1)		G38 G40 C42 E61 A62 R63 G68 R69 G83 G84 T85 W86 P270 V271 I300 P301 W412 F417 A421 W422 N448 S449 S457 F458 I459 A462
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H96
Catalytic site (residue number reindexed from 1) H88
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)

[Back to BioLiP]