Structure of PDB 4ovi Chain A Binding Site BS02

Receptor Information
>4ovi Chain A (length=531) Species: 2021 (Thermobifida fusca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYP
GARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRS
GITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNF
PGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAE
LFVFQRTPHFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQG
PKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRN
KIRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTLSA
PIETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVALKE
KWAAGPRTYLGLSTAGFPNLFFIAGPGSPSALSNMLVSIEQHVEWVTDHI
AYMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPGKP
RVFMLYVGGFHRYRQICDEVAAKGYEGFVLT
Ligand information
Ligand IDN01
InChIInChI=1S/C22H29N6O17P3/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(42-21)6-40-47(36,37)45-48(38,39)41-7-13-16(31)18(44-46(33,34)35)22(43-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-32H,6-7H2,1H3,(H5-,23,24,25,33,34,35,36,37,38,39)/p-3/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
InChIKeyCWZSJEPJRFQEBR-RBEMOOQDSA-K
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)c1ccc[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)([O-])[O-])O)O)O
CACTVS 3.385CC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O[P]([O-])([O-])=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
CACTVS 3.385CC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]3O[CH]([CH](O[P]([O-])([O-])=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.6CC(=O)c1ccc[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)([O-])[O-])O)O)O
FormulaC22 H26 N6 O17 P3
Name3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINC
PDB chain4ovi Chain A 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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PDB4ovi Beyond the Protein Matrix: Probing Cofactor Variants in a Baeyer-Villiger Oxygenation Reaction.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		Y60 R64 D66 L153 P159 G193 G195 S196 S197 Q200 R217 T218 H220 R337 A386 T387 G388 W501
Binding residue
(residue number reindexed from 1)		Y49 R53 D55 L142 P148 G182 G184 S185 S186 Q189 R206 T207 H209 R326 A375 T376 G377 W490
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.13.92: phenylacetone monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0004499 N,N-dimethylaniline monooxygenase 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:0033776 phenylacetone monooxygenase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:4ovi, PDBe:4ovi, PDBj:4ovi
PDBsum4ovi
PubMed24443704
UniProtQ47PU3|PAMO_THEFY Phenylacetone monooxygenase (Gene Name=pamO)

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