Structure of PDB 8uiu Chain A Binding Site BS01

Receptor Information
>8uiu Chain A (length=412) Species: 86668 (Neobacillus niacini) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEVQSDVCIVGAGPAGMLLGLLLAKQGLEVIVLEQNGDFHREYRGEITQP
RFVQLMKQLNLLDYIESNSHVKIPEVNVFHNNVKIMQLAFNTLIDEESYC
ARLTQPTLLSALLDKAKKYPNFKLLFNTKVRDLLREDGKVTGVYAVAKPG
EQINFEGNLNIKSRVTVGVDGRNSTMEKLGNFELELDYYDNDLLWFSFEK
PESWDYNIYHFYFQKNYNYLFLPKLGGYIQCGISLTKGEYQKIKKEGIES
FKEKILEDMPILKQHFDTVTDFKSFVQLLCRMRYIKDWAKEEGCMLIGDA
AHCVTPWGAVGSTLAMGTAVIAADVIYKGFKNNDLSLETLKQVQSRRKEE
VKMIQNLQLTIEKFLTREPIKKEIAPLMFSIATKMPDITNLYKKLFTREF
PLDIDESFIFHD
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 chain8uiu Chain A 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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PDB8uiu Structure of an FMO from Bacillus niacini
Resolution3.14 Å
Binding residue
(original residue number in PDB)		V15 G16 A17 G18 P19 A20 L38 E39 Q40 N41 R49 G50 I52 Q110 L289 D310 A320 G322 S323
Binding residue
(residue number reindexed from 1)		V10 G11 A12 G13 P14 A15 L33 E34 Q35 N36 R44 G45 I47 Q105 L278 D299 A309 G311 S312
Annotation score4
External links