Structure of PDB 2yr4 Chain B Binding Site BS01

Receptor Information
>2yr4 Chain B (length=673) Species: 266807 (Pseudomonas sp. P-501) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVTVIPRLLGLKDEKKIATTVGEARLSGINYRHPDSALVSYPVAAAAPLG
RLPAGNYRIAIVGGGAGGIAALYELGRLAATLPAGSGIDVQIYEADPDSF
LHDRPGIKAIKVRGLKAGRVSAALVHNGGDTIYEVGAMRFPEIAGLTWHY
ASAAFGDAAPIKVFPNPGKVPTEFVFGNRVDRYVGSDPKDWEDPDSPTLK
VLGVVAGGLVGNPQGENVAMYPIANVDPAKIAAILNAATPPADALERIQT
KYWPEFIAQYDGLTLGAAVREIVTVAFEKGTLPPVDGVLDVDESISYYVE
LFGRFGFGTGGFKPLYNISLVEMMRLILWDYSNEYTLPVTENVEFIRNLF
LKAQNVGAGKLVVQVRQERVANACHSGTASARAQLLSYDSHNAVHSEAYD
FVILAVPHDQLTPIVSRSGFEHAASQNLGDAGLGLETHTYNQVYPPLLLS
DSSPAANARIVTAIGQLHMARSSKVFATVKTAALDQPWVPQWRGEPIKAV
VSDSGLAASYVVPSPEYSSLLASYTWEDDSTRLRHDGMYRTMVNRAYRYV
KYAGASNAQPWWFYQLLAEARTADRFVFDWTTNGGFKLDMTGDHHQSNLC
FRYHTHALAASLDNRFFIASDSYSHLGGWLEGAFMSALNAVAGLIVRANR
GDVSALSTEARPLVIGLRPVVKV
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 chain2yr4 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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PDB2yr4 Structural basis of proteolytic activation of L-phenylalanine oxidase from Pseudomonas sp. P-501.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G1 G63 G65 G67 E94 G118 R119 A141 R143 F144 R373 V374 V410 P411 Q414 G615 S651 D652 G659 W660 L661
Binding residue
(residue number reindexed from 1)		G1 G63 G65 G67 E94 G118 R119 A137 R139 F140 R369 V370 V406 P407 Q410 G584 S620 D621 G628 W629 L630
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:2yr4, PDBe:2yr4, PDBj:2yr4
PDBsum2yr4
PubMed18417467
UniProtQ5W9R9|PAO_PSESP Phenylalanine 2-monooxygenase precursor

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