Structure of PDB 1foh Chain D Binding Site BS01

Receptor Information
>1foh Chain D (length=654) Species: 5554 (Cutaneotrichosporon cutaneum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKYSESYCDVLIVGAGPAGLMAARVLSEYVRQKPDLKVRIIDKRSTKVYN
GQADGLQCRTLESLKNLGLADKILSEANDMSTIALYNPDENGHIRRTDRI
PDTLPGISRYHQVVLHQGRIERHILDSIAEISDTRIKVERPLIPEKMEID
SSKAEDPEAYPVTMTLRYMSDHESTPLQFGHKTENSLFHSNLQTQEEEDA
NYRLPEGKEAGEIETVHCKYVIGCDGGHSWVRRTLGFEMIGEQTDYIWGV
LDAVPASNFPDIRSRCAIHSAESGSIMIIPRENNLVRFYVQLQVDRTKFT
PEVVIANAKKIFHPYTFDVQQLDWFTAYHIGQRVTEKFSKDERVFIAGDA
CHTHSPKAGQGMNTSMMDTYNLGWKLGLVLTGRAKRDILKTYEEERHAFA
QALIDFDHQFSRLFSGRPAKDVADEMGVSMDVFKEAFVKGNEFASGTAIN
YDENLVTDKKSSKQELAKNCVVGTRFKSQPVVRHSEGLWMHFGDRLVTDG
RFRIIVFAGKATDATQMSRIKKFSAYLDSENSVISLYTPKVSDRNSRIDV
ITIHSCHRDDIEMHDFPAPALHPKWQYDFIYADCDSWHHPHPKSYQAWGV
DETKGAVVVVRPDGYTSLVTDLEGTAEIDRYFSGILVEPKEKSGAQTEAD
WTKS
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 chain1foh Chain D 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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PDB1foh The crystal structure of phenol hydroxylase in complex with FAD and phenol provides evidence for a concerted conformational change in the enzyme and its cofactor during catalysis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G16 P17 A18 D42 K43 R44 N50 Q52 A53 D54 G55 N191 C224 D225 G226 Y289 G356 D357 P364 G367 G369 M370 N371 S373
Binding residue
(residue number reindexed from 1)		G16 P17 A18 D42 K43 R44 N50 Q52 A53 D54 G55 N191 C224 D225 G226 Y289 G348 D349 P356 G359 G361 M362 N363 S365
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D54 R281 Y289 P364
Catalytic site (residue number reindexed from 1) D54 R281 Y289 P356
Enzyme Commision number 1.14.13.7: phenol 2-monooxygenase (NADPH).
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase 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:0018662 phenol 2-monooxygenase activity
GO:0071949 FAD binding
Biological Process
GO:0009056 catabolic process
GO:0019336 phenol-containing compound catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1foh, PDBe:1foh, PDBj:1foh
PDBsum1foh
PubMed9634698
UniProtP15245|PHHY_CUTCT Phenol hydroxylase

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