Structure of PDB 4usq Chain F Binding Site BS01

Receptor Information
>4usq Chain F (length=341) Species: 1134474 (Cellvibrio sp. BR) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STDIVIIGGGQAALSVAYYLRRSKYSFVMLDAEQTPGGAWLHGWDSLRLF
SPSTWSSLSGWQMPPTGETYPSRDQVVDYLRHYESRYEFPVQRPVWVSAV
NNLGDRLEVVSERQQWRARVVISATGTWRNPFIPAYPGADLFQGAQLHSA
HYQSPAPFAGQKVLVVGGGNSGAQILAEVSRVADCTWVTTSEPIFLPDDV
DGRVLFQRATDRWKAAQEGREIEQDVVMVPPVKEARERGALHAVRPFTRF
TANGVVWADGTGSAVDAVIWCTGFRPALAHLQSLGVINPDGKVDLAGTRS
LQEPRLWLLGYGEWTGLASATLIGVGRSARATAEEIIQYLD
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 chain4usq Chain F Residue 1360 [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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PDB4usq Exploring Nicotinamide Cofactor Promiscuity in Nad(P)H-Dependent Flavin Containing Monooxygenases (Fmos) Using Natural Variation within the Phosphate Binding Loop. Structure and Activity of Fmos from Cellvibrio Sp. Br and Pseudomonas Stutzeri NF13
Resolution2.39 Å
Binding residue
(original residue number in PDB)		G20 G21 G22 Q23 A24 D43 A44 E45 G50 A51 W52 W56 L61 F62 W108 V109 T137 A338 T339 L340
Binding residue
(residue number reindexed from 1)		G8 G9 G10 Q11 A12 D31 A32 E33 G38 A39 W40 W44 L49 F50 W96 V97 T125 A320 T321 L322
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.8: flavin-containing monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:4usq, PDBe:4usq, PDBj:4usq
PDBsum4usq
PubMed25383040
UniProtI3IEE4

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