Structure of PDB 3ayi Chain B Binding Site BS01

Receptor Information
>3ayi Chain B (length=684) Species: 266807 (Pseudomonas sp. P-501) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIATTVGEARLSGINYRHPDSALVSYPVAAAAPLGRLPAGNYRIAIVGGG
AGGIAALYELGRLAATLPAGSGIDVQIYEADPDSFLHDRAIKVRGLKAGR
VSAALVHNGDPASGDTIYEVGAMRFPEIAGLTWHYASAAFGDAAPIKVFP
NPGKVPTEFVFGNRVDRYVGSDPKDWEDPDSPTLKVLGVVAGGLVGNPQG
ENVAMYPIANVDPAKIAAILNAATPPADALERIQTKYWPEFIAQYDGLTL
GAAVREIVTVAFEKGTLPPVDGVLDVDESISYYVELFGRFGFGTGGFKPL
YNISLVEMMRLILWDYSNEYTLPVTENVEFIRNLFLKAQNVGAGKLVVQV
RQERVANACHSGTASARAQLLSYDSHNAVHSEAYDFVILAVPHDQLTPIV
SRSGFEHAASQNLGDAGLGLETHTYNQVYPPLLLSDSSPAANARIVTAIG
QLHMARSSKVFATVKTAALDQPWVPQWRGEPIKAVVSDSGLAASYVVPSP
IVAPEYSSLLASYTWEDDSTRLRHDFGLYPQNPATETGTADGMYRTMVNR
AYRYVKYAGASNAQPWWFYQLLAEARTADRFVFDWTTNKTAGGFKLDMTG
DHHQSNLCFRYHTHALAASLDNRFFIASDSYSHLGGWLEGAFMSALNAVA
GLIVRANRGDVSALSTEARPLVIGLRPVVKVPAA
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 chain3ayi Chain B Residue 801 [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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PDB3ayi High resolution X-ray crystal structures of L-phenylalanine oxidase (deaminating and decarboxylating) from Pseudomonas sp. P-501. Structures of the enzyme-ligand complex and catalytic mechanism
Resolution1.25 Å
Binding residue
(original residue number in PDB)		G63 G65 G67 E94 A95 G118 R119 G140 A141 M142 R143 F144 R373 V374 V410 P411 Q414 W608 G616 S651 D652 G659 W660 L661
Binding residue
(residue number reindexed from 1)		G48 G50 G52 E79 A80 G99 R100 G121 A122 M123 R124 F125 R354 V355 V391 P392 Q395 W585 G593 S628 D629 G636 W637 L638
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.12.9: phenylalanine 2-monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0050172 phenylalanine 2-monooxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:3ayi, PDBe:3ayi, PDBj:3ayi
PDBsum3ayi
PubMed21841183
UniProtQ5W9R9|PAO_PSESP Phenylalanine 2-monooxygenase precursor

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