Structure of PDB 4mif Chain B Binding Site BS01

Receptor Information
>4mif Chain B (length=581) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAP
RSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHI
ATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCA
TPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFD
HSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRIL
EELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHSV
KKIYARSYVVACGAVATAQVLANSHIPPDERDATIPTPLMPMLGKYITEQ
PMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRD
PEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQ
EANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGG
YLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGN
GVIETGFAANPTLTSICYAIRASNDIIAKFG
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 chain4mif 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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PDB4mif 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 R150 G154 M155 H158 W159 T160 C161 A162 C283 C332 G333 A336 L552 N596 T598
Binding residue
(residue number reindexed from 1)		G10 P11 I12 E31 I32 R138 G142 M143 H146 W147 T148 C149 A150 C271 C312 G313 A316 L516 N560 T562
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:4mif, PDBe:4mif, PDBj:4mif
PDBsum4mif
PubMed24282677
UniProtQ6QWR1|P2OX_PHACH Pyranose 2-oxidase (Gene Name=p2ox)

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