Structure of PDB 2y3s Chain A Binding Site BS01

Receptor Information
>2y3s Chain A (length=497) Species: 529089 (Streptomyces sp. 307-9) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDSVAPGDIRYEDLRRGENLRFVGDPEEIHLVGSAAEIEQVLSRAVRSGK
RVAVRSGGHCYEDFVANSDVRVVMDMSRLSAVGFDEERGAFAVEAGATLG
AVYKTLFRVWGVTLPGGACPDVGAGGHILGGGYGPLSRMHGSIVDYLHAV
EVVVVDASGDARTVIATREPSDPNHDLWWAHTGGGGGNFGVVVRYWLRTA
EADVPPEPGRLLPRPPAEVLLNTTVWPWEGLDEAAFARLVRNHGRWFEQN
SGPDSPWCDLYSVLALTRSQSGALAMTTQLDATGPDAEKRLETYLAAVSE
GVGVQPHSDTRRLPWLHSTRWPGIAGDGDMTGRAKIKAAYARRSFDDRQI
GTLYTRLTSTDYDNPAGVVALIAYGGKVNAVPADRTAVAQRDSILKIVYV
TTWEDPAQDPVHVRWIRELYRDVYADTGGVPVPGGAADGAYVNYPDVDLA
DEEWNTSGVPWSELYYKDAYPRLQAVKARWDPRNVFRHALSVRVPPA
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 chain2y3s Chain A Residue 600 [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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PDB2y3s Tirandamycin Biosynthesis is Mediated by Co-Dependent Oxidative Enzymes
Resolution1.67 Å
Binding residue
(original residue number in PDB)		V57 R58 S59 G60 G61 H62 C63 Y64 F67 V68 G120 A121 C122 V125 G126 G128 G129 H130 Y136 G189 G190 V195 Y444 N446
Binding residue
(residue number reindexed from 1)		V54 R55 S56 G57 G58 H59 C60 Y61 F64 V65 G117 A118 C119 V122 G123 G125 G126 H127 Y133 G186 G187 V192 Y441 N443
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:2y3s, PDBe:2y3s, PDBj:2y3s
PDBsum2y3s
PubMed21778983
UniProtD3Y1I2

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