Structure of PDB 5xtn Chain D Binding Site BS01

Receptor Information
>5xtn Chain D (length=254) Species: 46015 (Autographa californica nucleopolyhedrovirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMIPLTPLFSRYKDSYLLYSFRLIDLLRASKSTHLTKLLSSQATYLYHF
ACYKDIQKYEVQQLIEWAINASPDMDLQQFRIEFMDKTTELNLRSCQPKS
FTYTFTTIWDTMHFLSLIIDDMVYTRDKSSLDFVMQQLKTMKVLFYNVFF
ILQAAMARDHYMNVKGFIIYHIELIEIALDKEKYGTDITFVDSYQQETAG
ADVNNMLMKNLMAYVSMTFHNHINDYKWIQRNKKPPAHYERMTWGEYKKL
LNLQ
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 chain5xtn Chain D Residue 301 [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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PDB5xtn Three Conserved Regions in Baculovirus Sulfhydryl Oxidase P33 Are Critical for Enzymatic Activity and Function
Resolution2.54 Å
Binding residue
(original residue number in PDB)		R10 F106 T107 I109 W110 H114 F150 M157 A158 H161 M222 H225 N226 I228 N229 K232 Q235 R236 M247
Binding residue
(residue number reindexed from 1)		R12 F105 T106 I108 W109 H113 F149 M156 A157 H160 M217 H220 N221 I223 N224 K227 Q230 R231 M242
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.3.2: thiol oxidase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016972 thiol oxidase activity
Cellular Component
GO:0030430 host cell cytoplasm
GO:0042025 host cell nucleus

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5xtn, PDBe:5xtn, PDBj:5xtn
PDBsum5xtn
PubMed28904203
UniProtP41480|FLSO_NPVAC FAD-linked sulfhydryl oxidase (Gene Name=P33)

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