Structure of PDB 3qzy Chain A Binding Site BS01

Receptor Information
>3qzy Chain A (length=240) Species: 46015 (Autographa californica nucleopolyhedrovirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIPLTPLFSRYKDSYLLYSFRLIDLLRASTHLTKLLSSQATYLYHFACLM
KYKDIQKYEVQQLIEWAINASPDMDLQQFRIEFMDKTTELNLRSCQPKSF
TYTFTTIWDTMHFLSLIIDDMVYTRDKSSLDFVMQQLKTMKVLFYNVFCA
MCRDHYMNVKGFIIYHIELIEIALDKEKYGTDITFVDSYNMLMKNLMAYV
SMTFHNHINDYKWIQRNKKPPAHYERMTWGEYKKLLNLQL
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 chain3qzy Chain A Residue 334 [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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PDB3qzy Structure of a baculovirus sulfhydryl oxidase, a highly divergent member of the erv flavoenzyme family.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		R10 F106 I109 W110 H114 M157 C158 H161 M222 H225 N226 I228 N229 K232 Q235 R236 M247
Binding residue
(residue number reindexed from 1)		R10 F104 I107 W108 H112 M151 C152 H155 M202 H205 N206 I208 N209 K212 Q215 R216 M227
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:3qzy, PDBe:3qzy, PDBj:3qzy
PDBsum3qzy
PubMed21752922
UniProtP41480|FLSO_NPVAC FAD-linked sulfhydryl oxidase (Gene Name=P33)

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