Structure of PDB 2vfu Chain A Binding Site BS01

Receptor Information
>2vfu Chain A (length=414) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITVTNWAGNITYTAKELLRPHSLDALRALVADSARVRVLGSGHSFNEIAE
PGDGGVLLSLAGLPSVVDVDTAARTVRVGGGVRYAELARVVHARGLALPN
MASLPHISVAGSVATGTHGSGVGNGSLASVVREVELVTADGSTVVIARGD
ERFGGAVTSLGALGVVTSLTLDLEPAYEMEQHVFTELPLAGLDPATFETV
MAAAYSVSLFTDWRAPGFRQVWLKRRTDRPLDGFPYAAPAAEKMHPVPGM
PAVNCTEQFGVPGPWHERLPHFRAEFTPSSGAELQSEYLMPREHALAALH
AMDAIRETLAPVLQTCEIRTVAADAQWLSPAYGRDTVAAHFTWVEDTAAV
LPVVRRLEEALVPFAARPHWGKVFTVPAGELRALYPRLADFGALAGALDP
AGKFTNAFVRGVLA
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 chain2vfu Chain A Residue 1418 [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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PDB2vfu Structural Analysis of the Catalytic Mechanism and Stereoselectivity in Streptomyces Coelicolor Alditol Oxidase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W9 V41 G43 S44 G45 H46 S47 F48 A105 S106 I110 S111 A113 G114 T118 T120 H121 G164 V169 Q288 R322 H372 K375
Binding residue
(residue number reindexed from 1)		W6 V38 G40 S41 G42 H43 S44 F45 A102 S103 I107 S108 A110 G111 T115 T117 H118 G161 V166 Q285 R319 H369 K372
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.3.41: alditol oxidase.
Gene Ontology
Molecular Function
GO:0003885 D-arabinono-1,4-lactone oxidase activity
GO:0016491 oxidoreductase activity
GO:0016899 oxidoreductase activity, acting on the CH-OH group of donors, oxygen as acceptor
GO:0050582 xylitol oxidase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
GO:0080049 L-gulono-1,4-lactone dehydrogenase activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2vfu, PDBe:2vfu, PDBj:2vfu
PDBsum2vfu
PubMed18154360
UniProtQ9ZBU1|XYOA_STRCO Alditol oxidase (Gene Name=xyoA)

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