Structure of PDB 6u0s Chain D Binding Site BS01

Receptor Information
>6u0s Chain D (length=579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APDIRVPVLIVGGGPAGLTAALALSRYGVPHLLVNRHHGTAHTPRAHLLN
QRTGEIFRDLGIADRVEAHATPGHLMANHVFMSTFAGPEVARIGAYGNGP
DRIGEYRAASPSGLCNLPQHLLEPLLVEAVQEACVGQLRFGHEFVSLEQD
EHGVTSRITDRRTGRDYTVRSDYLIGADGARSRVLAQLGIALDGATGIAR
AVTTWFEADLSRYSAHRPALLYMGAVPGSPPADGRVFVSLRPWTEWLHLT
FPPPTADVDVEDHEAVRAGIRESIGDPTVDVTIKNVSAWEVNSAVAPRYA
SGRVFCVGDAVHQNPPTNGLGLNSAVADSFNLCWKLKLALEGLAGPGLLD
TYHDERQPVGRQIVDRAFRSMVDLIGIPQALGFTEGQSPEEQWRLLDTLH
EDTEEARQRRAALAAATAAIHGQANAHGVELGYRYRTGALVPDGTPEPAD
ERDPELYYRATTWPGARLPHAWLENGRHRCSTLDVTGRGRFTLLTGPGGE
PWRDAARDAALDTGVEVAVLPIGAGGGPRDPYGTWAELREVEESGAVLVR
PDGHVAWRARDHGHAKELPEVMARVLHQP
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 chain6u0s Chain D Residue 602 [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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PDB6u0s Structural analyses of the Group A flavin-dependent monooxygenase PieE reveal a sliding FAD cofactor conformation bridging OUT and IN conformations.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		G21 P22 A23 N42 R43 R52 A53 H54 L55 Q126 E150 F151 D185 G186 G315 D316 P323 G326 G328 L329 N330
Binding residue
(residue number reindexed from 1)		G14 P15 A16 N35 R36 R45 A46 H47 L48 Q119 E143 F144 D178 G179 G308 D309 P316 G319 G321 L322 N323
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:6u0s, PDBe:6u0s, PDBj:6u0s
PDBsum6u0s
PubMed32111738
UniProtW0C4C9

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