Structure of PDB 5zbc Chain A Binding Site BS01

Receptor Information
>5zbc Chain A (length=413) Species: 243365 (Chromobacterium violaceum ATCC 12472) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSDICIVGAGISGLTCASHLLDSPACRGLSLRIFDMQQEAGGRIRSKMLD
GKASIELGAGRYSPQLHPHFQSAMQHYSQKSEVYPFTQLKFKSHVQQKLK
RAMNELSPRLKEHGKESFLQFVSRYQGHDSAVGMIRSMGYDALFLPDISA
EMAYDIVGKHPEIQSVTDNDANQWFAAETGFAGLIQGIKAKVKAAGARFS
LGYRLLSVRTGDGYLLQLAGDDGWKLEHRTRHLILAIPPSAMAGLNVDFP
EAWSGARYGSLPLFKGFLTYGEPWWLDYKLDDQVLIVDNPLRKIYFKGDK
YLFFYTDSEMANYWRGCVAEGEDGYLEQIRTHLASALGIVRERIPQPLAH
VHKYWAHGVEFCRDSDIDHPSALSHRDSGIIACSDAYTEHAGWMEGGLLS
AREASRLLLQRIA
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 chain5zbc Chain A Residue 500 [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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PDB5zbc Protein engineering for improving the thermostability of tryptophan oxidase and insights from structural analysis.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G20 I21 S22 D45 M46 G52 R53 G68 A69 G70 R71 R214 L215 I248 A252 L274 Y316 W366 G369 D396 G403 W404 M405
Binding residue
(residue number reindexed from 1)		G10 I11 S12 D35 M36 G42 R43 G58 A59 G60 R61 R204 L205 I237 A241 L263 Y305 W355 G358 D385 G392 W393 M394
Annotation score1
Enzymatic activity
Enzyme Commision number 1.4.3.23: 7-chloro-L-tryptophan oxidase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5zbc, PDBe:5zbc, PDBj:5zbc
PDBsum5zbc
PubMed30053101
UniProtQ9S3V1|VIOA_CHRVO Flavin-dependent L-tryptophan oxidase VioA (Gene Name=vioA)

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