Structure of PDB 2ylr Chain A Binding Site BS01

Receptor Information
>2ylr Chain A (length=533) Species: 2021 (Thermobifida fusca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNR
YPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDL
RSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLP
NFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQA
AELFVFQRTPHFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRY
QGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFI
RNKIRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTL
SAPIETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVAL
KEKWAAGPRTYLGLSTAGFPNLFFIAGPGSPSALSNMLVSIEQHVEWVTD
HIAYMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPG
KPRVFMLYVGGFHRYRQICDEVAAKGYEGFVLT
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 chain2ylr Chain A Residue 700 [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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PDB2ylr Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		V22 G23 G25 S27 E46 T47 G53 V54 W55 W57 N58 C65 D66 Y72 T118 V119 S150 G151 Q152 L153 M446 I450
Binding residue
(residue number reindexed from 1)		V13 G14 G16 S18 E37 T38 G44 V45 W46 W48 N49 C56 D57 Y63 T109 V110 S141 G142 Q143 L144 M437 I441
Annotation score2
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:2ylr, PDBe:2ylr, PDBj:2ylr
PDBsum2ylr
PubMed21697090
UniProtQ47PU3|PAMO_THEFY Phenylacetone monooxygenase (Gene Name=pamO)

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