Structure of PDB 1w4x Chain A Binding Site BS01

Receptor Information
>1w4x 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 chain1w4x 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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PDB1w4x Crystal Structure of a Baeyer-Villiger Monooxygenase
Resolution1.7 Å
Binding residue
(original residue number in PDB)		V22 G23 G25 F26 S27 E46 T47 G53 V54 W55 C65 D66 I67 Y72 V119 S150 G151 Q152 R337 I399 M446
Binding residue
(residue number reindexed from 1)		V13 G14 G16 F17 S18 E37 T38 G44 V45 W46 C56 D57 I58 Y63 V110 S141 G142 Q143 R328 I390 M437
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:1w4x, PDBe:1w4x, PDBj:1w4x
PDBsum1w4x
PubMed15328411
UniProtQ47PU3|PAMO_THEFY Phenylacetone monooxygenase (Gene Name=pamO)

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