Structure of PDB 2ylx Chain A Binding Site BS01

Receptor Information
>2ylx Chain A (length=530) Species: 2021 (Thermobifida fusca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPG
ARCAIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSG
ITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFP
GLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAEL
FVFQRTPHFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGP
KSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNK
IRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTLSAP
IETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVALKEK
WAAGPRTYLGLSTAGFPNLFFIAGPGSPSALSNMLVSIEQHVEWVTDHIA
YMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPGKPR
VFMLYVGGFHRYRQICDEVAAKGYEGFVLT
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 chain2ylx 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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PDB2ylx Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V22 G23 G25 S27 E46 T47 G53 V54 W55 W57 N58 C65 A66 Y72 T118 V119 S150 G151 Q152 I399 N445 M446 I450
Binding residue
(residue number reindexed from 1)		V10 G11 G13 S15 E34 T35 G41 V42 W43 W45 N46 C53 A54 Y60 T106 V107 S138 G139 Q140 I387 N433 M434 I438
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.92: phenylacetone monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 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

View graph for
Molecular Function
External links
PDB RCSB:2ylx, PDBe:2ylx, PDBj:2ylx
PDBsum2ylx
PubMed21697090
UniProtQ47PU3|PAMO_THEFY Phenylacetone monooxygenase (Gene Name=pamO)

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