Structure of PDB 2y3s Chain B Binding Site BS01

Receptor Information
>2y3s Chain B (length=493) Species: 529089 (Streptomyces sp. 307-9) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIDSVAPGDIRYEDLRRGENLRFVGDPEEIHLVGSAAEIEQVLSRAVRSG
KRVAVRSGGHCYEDFVANSDVRVVMDMSRLSAVGFDEERGAFAVEAGATL
GAVYKTLFRVWGVTLPGGACPDVGAGGHILGGGYGPLSRMHGSIVDYLHA
VEVVVVDASGDARTVIATREPSDPNHDLWWAHTGGGGGNFGVVVRYWLRT
AEEPGRLLPRPPAEVLLNTTVWPWEGLDEAAFARLVRNHGRWFEQNSGPD
SPWCDLYSVLALTRSQSGALAMTTQLDATGPDAEKRLETYLAAVSEGVGV
QPHSDTRRLPWLHSTRWPGIAGDGDMTGRAKIKAAYARRSFDDRQIGTLY
TRLTSTDYDNPAGVVALIAYGGKVNAVPADRTAVAQRDSILKIVYVTTWE
DPAQDPVHVRWIRELYRDVYADTGGVPVPGGAADGAYVNYPDVDLADEEW
NTSGVPWSELYYKDAYPRLQAVKARWDPRNVFRHALSVRVPPA
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 B 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 M333 Y444 N446
Binding residue
(residue number reindexed from 1)		V55 R56 S57 G58 G59 H60 C61 Y62 F65 V66 G118 A119 C120 V123 G124 G126 G127 H128 Y134 G187 G188 V193 M326 Y437 N439
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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