Structure of PDB 5xtp Chain B Binding Site BS01

Receptor Information
>5xtp Chain B (length=239) Species: 46015 (Autographa californica nucleopolyhedrovirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIPLTPLFSRYKDSYLLYSFRLIDLLRASKSTHLTKLLSSQATYLYHFAC
QKYEVQQLIEWAINASPDMDLQQFRIEFMDKTTELNLRSCQPKSFTYTFT
TIWDTMHFLSLIIDDMVYTRLDFVMQQLKTMKVLFYNVFFILQCAMCRDH
YMNVKGFIIYHIELIEIALDKEKYGTDITFVDSYQQETAGADVNNMLMKN
LMAYVSMTFHNAINDYKWIQRNKKPERMTWGEYKKLLNL
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 chain5xtp Chain B 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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PDB5xtp Three Conserved Regions in Baculovirus Sulfhydryl Oxidase P33 Are Critical for Enzymatic Activity and Function
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F106 W110 M113 H114 F151 M157 C158 H161 Y162 M222 H225 N226 I228 N229 K232 Q235 R236 M247
Binding residue
(residue number reindexed from 1)		F99 W103 M106 H107 F140 M146 C147 H150 Y151 M207 H210 N211 I213 N214 K217 Q220 R221 M228
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:5xtp, PDBe:5xtp, PDBj:5xtp
PDBsum5xtp
PubMed28904203
UniProtP41480|FLSO_NPVAC FAD-linked sulfhydryl oxidase (Gene Name=P33)

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