Structure of PDB 6u0s Chain C Binding Site BS02

Receptor Information
>6u0s Chain C (length=580) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAPDIRVPVLIVGGGPAGLTAALALSRYGVPHLLVNRHHGTAHTPRAHLL
NQRTGEIFRDLGIADRVEAHATPGHLMANHVFMSTFAGPEVARIGAYGNG
PDRIGEYRAASPSGLCNLPQHLLEPLLVEAVQEACVGQLRFGHEFVSLEQ
DEHGVTSRITDRRTGRDYTVRSDYLIGADGARSRVLAQLGIALDGATGIA
RAVTTWFEADLSRYSAHRPALLYMGAVPGSPPADGRVFVSLRPWTEWLHL
TFPPPTADVDVEDHEAVRAGIRESIGDPTVDVTIKNVSAWEVNSAVAPRY
ASGRVFCVGDAVHQNPPTNGLGLNSAVADSFNLCWKLKLALEGLAGPGLL
DTYHDERQPVGRQIVDRAFRSMVDLIGIPQALGFTEGQSPEEQWRLLDTL
HEDTEEARQRRAALAAATAAIHGQANAHGVELGYRYRTGALVPDGTPEPA
DERDPELYYRATTWPGARLPHAWLENGRHRCSTLDVTGRGRFTLLTGPGG
EPWRDAARDAALDTGVEVAVLPIGAGGGPRDPYGTWAELREVEESGAVLV
RPDGHVAWRARDHGHAKELPEVMARVLHQP
Ligand information
Ligand IDPKS
InChIInChI=1S/C24H35NO3/c1-8-18(4)24(27)19(5)14-17(3)11-9-10-16(2)12-13-21-20(6)22(26)15-23(25-21)28-7/h8-9,11-12,14-15,19,24,27H,10,13H2,1-7H3,(H,25,26)/b11-9+,16-12+,17-14+,18-8+/t19-,24+/m1/s1
InChIKeyRESCEXRHBPSAAM-HWMDAMIQSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C(O)C(C)=[C@H]C)\C=C(\C=C\CC(=[C@H]Cc1nc(cc(O)c1C)OC)C)C
OpenEye OEToolkits 2.0.7C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/Cc1c(c(cc(n1)OC)O)C)/C)O
CACTVS 3.385COc1cc(O)c(C)c(CC=C(C)CC=CC(C)=C[CH](C)[CH](O)C(C)=CC)n1
CACTVS 3.385COc1cc(O)c(C)c(C/C=C(C)/C/C=C/C(C)=C/[C@@H](C)[C@@H](O)/C(C)=C/C)n1
OpenEye OEToolkits 2.0.7CC=C(C)C(C(C)C=C(C)C=CCC(=CCc1c(c(cc(n1)OC)O)C)C)O
FormulaC24 H35 N O3
Name2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol
ChEMBL
DrugBank
ZINCZINC000014655970
PDB chain6u0s Chain C Residue 703 [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)		H54 L55 L228 P238 A239 F258 P323 T324 G326 M378
Binding residue
(residue number reindexed from 1)		H48 L49 L222 P232 A233 F252 P317 T318 G320 M372
Annotation score1
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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