Structure of PDB 4mig Chain B Binding Site BS01

Receptor Information
>4mig Chain B (length=574) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGQF
GPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDP
SVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFF
APADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRH
NLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFT
DPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPSVKKIYAR
SYVVACGAVATAQVLANSHIPPERDATIPTPLMPMLGKYITEQPMTFCQV
VLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTI
KFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVF
QQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEP
QFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGF
AANPTLTSICYAIRASNDIIAKFG
Ligand information
Ligand IDFDA
InChIInChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyYPZRHBJKEMOYQH-UYBVJOGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(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
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(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
ACDLabs 10.04O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)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
FormulaC27 H35 N9 O15 P2
NameDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000095099885
PDB chain4mig 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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PDB4mig Crystal structures of Phanerochaete chrysosporium pyranose 2-oxidase suggest that the N-terminus acts as a propeptide that assists in homotetramer assembly.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G22 P23 I24 E43 I44 T149 R150 G154 M155 H158 W159 T160 C161 A162 C283 C332 G333 A336 L552 N596 T598
Binding residue
(residue number reindexed from 1)		G13 P14 I15 E34 I35 T132 R133 G137 M138 H141 W142 T143 C144 A145 C266 C306 G307 A310 L509 N553 T555
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:4mig, PDBe:4mig, PDBj:4mig
PDBsum4mig
PubMed24282677
UniProtQ6QWR1|P2OX_PHACH Pyranose 2-oxidase (Gene Name=p2ox)

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