Structure of PDB 5xki Chain B Binding Site BS01

Receptor Information
>5xki Chain B (length=259) Species: 46015 (Autographa californica nucleopolyhedrovirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIPLTPLFSRYKDSYLLYSFRLIDLLRASKSTHLTKLLSSQATYLYHFAC
LMKYKDIQKYEVQQLIEWAINASPDMDLQQFRIEFMDKTTELNLRSCQPK
SFTYTFTTIWDTMHFLSLIIDDMVYTRDKSSLDFVMQQLKTMKVLFYNVF
FILQCAMCRDHYMNVKGFIIYHIELIEIALDKEKYGTDITFVDSYQQETA
GADVAVVSNNMLMKNLMAYVSMTFHNHINDYKWIQRNKKPPAHYERMTWG
EYKKLLNLQ
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 chain5xki 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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PDB5xki Three Conserved Regions in Baculovirus Sulfhydryl Oxidase P33 Are Critical for Enzymatic Activity and Function
Resolution2.46 Å
Binding residue
(original residue number in PDB)		W110 H114 F151 M157 C158 H161 Y162 M222 H225 N226 I228 N229 K232 Q235 M247 Y252
Binding residue
(residue number reindexed from 1)		W110 H114 F151 M157 C158 H161 Y162 M222 H225 N226 I228 N229 K232 Q235 M247 Y252
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:5xki, PDBe:5xki, PDBj:5xki
PDBsum5xki
PubMed28904203
UniProtP41480|FLSO_NPVAC FAD-linked sulfhydryl oxidase (Gene Name=P33)

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