Structure of PDB 6u0p Chain A Binding Site BS01

Receptor Information
>6u0p Chain A (length=581) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTAPDIRVPVLIVGGGPAGLTAALALSRYGVPHLLVNRHHGTAHTPRAHL
LNQRTGEIFRDLGIADRVEAHATPGHLMANHVFMSTFAGPEVARIGAYGN
GPDRIGEYRAASPSGLCNLPQHLLEPLLVEAVQEACVGQLRFGHEFVSLE
QDEHGVTSRITDRRTGRDYTVRSDYLIGADGARSRVLAQLGIALDGATGI
ARAVTTWFEADLSRYSAHRPALLYMGAVPGSPPADGRVFVSLRPWTEWLH
LTFPPPTADVDVEDHEAVRAGIRESIGDPTVDVTIKNVSAWEVNSAVAPR
YASGRVFCVGDAVHQNPPTNGLGLNSAVADSFNLCWKLKLALEGLAGPGL
LDTYHDERQPVGRQIVDRAFRSMVDLIGIPQALGFTEGQSPEEQWRLLDT
LHEDTEEARQRRAALAAATAAIHGQANAHGVELGYRYRTGALVPDGTPEP
ADERDPELYYRATTWPGARLPHAWLENGRHRCSTLDVTGRGRFTLLTGPG
GEPWRDAARDAALDTGVEVAVLPIGAGGGPRDPYGTWAELREVEESGAVL
VRPDGHVAWRARDHGHAKELPEVMARVLHQP
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 chain6u0p Chain A Residue 601 [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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PDB6u0p Structural analyses of the Group A flavin-dependent monooxygenase PieE reveal a sliding FAD cofactor conformation bridging OUT and IN conformations.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		V18 G19 G21 P22 A23 N42 R43 H44 R52 A53 Q126 F151 D185 G186 W296 G315 D316 P323
Binding residue
(residue number reindexed from 1)		V13 G14 G16 P17 A18 N37 R38 H39 R47 A48 Q121 F146 D180 G181 W291 G310 D311 P318
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:6u0p, PDBe:6u0p, PDBj:6u0p
PDBsum6u0p
PubMed32111738
UniProtW0C4C9

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