Structure of PDB 1pn0 Chain C Binding Site BS01

Receptor Information
>1pn0 Chain C (length=656) Species: 5554 (Cutaneotrichosporon cutaneum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKYSESYCDVLIVGAGPAGLMAARVLSEYVRQKPDLKVRIIDKRSTKVYN
GQADGLQCRTLESLKNLGLADKILSEANDMSTIALYNPDENGHIRRTDRI
PDTLPGISRYHQVVLHQGRIERRILDSIAEISDTRIKVERPLIPEKMEID
SSKAEDPEAYPVTMTLRYMSEDESTPLQFGHKTENGLFRSNLQTQEEEDA
NYRLPEGKEAGEIETVHCKYVIGCDGGHSWVRRTLGFEMIGEQTDYIWGV
LDAVPASNFPDIRSRCAIHSAESGSIMIIPRENNLVRFYVQLQARVDRTK
FTPEVVIANAKKIFHPYTFDVQQLDWFTAYHIGQRVTEKFSKDERVFIAG
DACHTHSPKAGQGMNTSMMDTYNLGWKLGLVLTGRAKRDILKTYEEERQP
FAQALIDFDHQFSRLFSGRPAKDVADEMGVSMDVFKEAFVKGNEFASGTA
INYDENLVTDKKSSKQELAKNCVVGTRFKSQPVVRHSEGLWMHFGDRLVT
DGRFRIIVFAGKATDATQMSRIKKFAAYLDSENSVISRYTPKGADRNSRI
DVITIHSCHRDDIEMHDFPAPALHPKWQYDFIYADCDSWHHPHPKSYQAW
GVDETKGAVVVVRPDGYTSLVTDLEGTAEIDRYFSGILVEPKEKSGAQTE
ADWTKS
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 chain1pn0 Chain C Residue 6031 [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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PDB1pn0 High-resolution structure of phenol hydroxylase and correction of sequence errors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		V13 G14 P17 A18 D42 K43 R44 N50 Q52 A53 D54 G55 R189 D225 G226 Y289 G356 D357 P364 G367 Q368 G369 M370 N371 S373
Binding residue
(residue number reindexed from 1)		V13 G14 P17 A18 D42 K43 R44 N50 Q52 A53 D54 G55 R189 D225 G226 Y289 G350 D351 P358 G361 Q362 G363 M364 N365 S367
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 P358
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:1pn0, PDBe:1pn0, PDBj:1pn0
PDBsum1pn0
PubMed12925790
UniProtP15245|PHHY_CUTCT Phenol hydroxylase

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