Structure of PDB 3fim Chain B Binding Site BS01

Receptor Information
>3fim Chain B (length=565) Species: 5323 (Pleurotus eryngii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAP
GLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTE
DFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTN
GSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASV
GNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEY
AEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIV
NNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTG
PLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAI
PRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFT
MIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIF
HPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPI
YLVGKQGADLIKADQ
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 chain3fim Chain B Residue 0 [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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PDB3fim Novel structural features in the GMC family of oxidoreductases revealed by the crystal structure of fungal aryl-alcohol oxidase
Resolution2.55 Å
Binding residue
(original residue number in PDB)		G9 N12 A13 E33 A34 W61 P79 G81 G86 S87 H91 Y92 V94 V231 S271 A272 F501 H502 H546 T547 Q548 I551
Binding residue
(residue number reindexed from 1)		G8 N11 A12 E32 A33 W60 P78 G80 G85 S86 H90 Y91 V93 V230 S270 A271 F500 H501 H545 T546 Q547 I550
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V340 N414 A415 I500 H502 A545 H546
Catalytic site (residue number reindexed from 1) V339 N413 A414 I499 H501 A544 H545
Enzyme Commision number 1.1.3.7: aryl-alcohol oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0047682 aryl-alcohol oxidase activity
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:3fim, PDBe:3fim, PDBj:3fim
PDBsum3fim
PubMed19923715
UniProtO94219

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