Structure of PDB 4mih Chain B Binding Site BS01

Receptor Information
>4mih Chain B (length=578) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSF
TSKPMKGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIA
TLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTAWTCAT
PEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDH
SIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILE
ELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPSVKK
IYARSYVVACGAVATAQVLANSHIPPERDATIPTPLMPMLGKYITEQPMT
FCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEP
QVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEAN
ELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLP
GSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVI
ETGFAANPTLTSICYAIRASNDIIAKFG
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 chain4mih 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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PDB4mih Crystal structures of Phanerochaete chrysosporium pyranose 2-oxidase suggest that the N-terminus acts as a propeptide that assists in homotetramer assembly.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G22 P23 I24 E43 I44 T149 R150 G154 M155 W159 T160 A162 C283 C332 G333 A336 N586 N596 P597 T598
Binding residue
(residue number reindexed from 1)		G22 P23 I24 E43 I44 T136 R137 G141 M142 W146 T147 A149 C270 C310 G311 A314 N547 N557 P558 T559
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.3.10: pyranose oxidase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0050233 pyranose oxidase activity
GO:0050660 flavin adenine dinucleotide binding
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4mih, PDBe:4mih, PDBj:4mih
PDBsum4mih
PubMed24282677
UniProtQ6QWR1|P2OX_PHACH Pyranose 2-oxidase (Gene Name=p2ox)

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