Structure of PDB 8urd Chain A Binding Site BS01

Receptor Information
>8urd Chain A (length=400) Species: 86668 (Neobacillus niacini) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVQSDVCIVGAGPAGMLLGLLLAKQGLEVIVLEQNGDFHREYRGEITQPR
FVQLMKQLNLLDYIESNSHVKIPEVNVFHNNVKIMQLAFNTLIDEESYCA
RLTQPTLLSALLDKAKKYPNFKLLFNTKVRDLLREDGKVTGVYAVAKLNI
KSRVTVGVDGRNSTMEKLGNFELELDYYDNDLLWFSFEKPESWDYNIYHF
YFQKNYNYLFLPKLGGYIQCGISLTKGEYQKIKKEGIESFKEKILEDMPI
LKQHFDTVTDFKSFVQLLCRMRYIKDWAKEEGCMLIGDAAHCVTPWGAVG
STLAMGTAVIAADVIYKGFKNNDLSLETLKQVQSRRKEEVKMIQNLQLTI
EKFLTREPIKKEIAPLMFSIATKMPDITNLYKKLFTREFPLDIDESFIFH
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 chain8urd 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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PDB8urd Structural and Functional Characterization of a Novel Class A Flavin Monooxygenase from Bacillus niacini.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V15 G18 P19 E39 Q40 N41 R49 G50 I52 D181 D310 G322 S323
Binding residue
(residue number reindexed from 1)		V9 G12 P13 E33 Q34 N35 R43 G44 I46 D159 D288 G300 S301
Annotation score4
External links