Structure of PDB 8urc Chain C Binding Site BS03

Receptor Information
>8urc Chain C (length=404) Species: 86668 (Neobacillus niacini) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEVQSDVCIVGAGPAGMLLGLLLAKQGLEVIVLEQNGDFHREYRGEITQP
RFVQLMKQLNLLDYIESNSHVKIPEVNVFHNNVKIMQLAFNTLIDEESYC
ARLTQPTLLSALLDKAKKYPNFKLLFNTKVRDLLREDGKVTGVYAVAKEG
NLNIKSRVTVGVDGRNSTMEKLGNFELELDYYDNDLLWFSFEKPESWDYN
IYHFYFQKNYNYLFLPKLGGYIQCGISLTKGEYQKIKKEGIESFKEKILE
DMPILKQHFDTVTDFKSFVQLLCRMRYIKDWAKEEGCMLIGDAAHCVTPW
GAVGSTLAMGTAVIAADVIYKGFKNNDLSLETLKQVQSRRKEEVKMIQNL
QLTIEKFLTREPIKKEIAPLMFSIATKMPDITNLYKKLFTREFPLDIDES
FIFH
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 chain8urc Chain C Residue 501 [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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PDB8urc Structural and Functional Characterization of a Novel Class A Flavin Monooxygenase from Bacillus niacini.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V15 G16 G18 P19 E39 Q40 N41 Y48 R49 G50 I52 Q110 V135 V180 D181 G182 R183 T186 L289 D310 A320 G322 S323
Binding residue
(residue number reindexed from 1)		V10 G11 G13 P14 E34 Q35 N36 Y43 R44 G45 I47 Q105 V130 V162 D163 G164 R165 T168 L271 D292 A302 G304 S305
Annotation score4
External links