Structure of PDB 7krg Chain E Binding Site BS01

Receptor Information
>7krg Chain E (length=265) Species: 29918 (Cladosporium herbarum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQQATKHESLLDQLSLKGKVVVVTGASGPKGMGIEAARGCAEMGAAVAIT
YASRAQGAEENVKELEKTYGIKAKAYKCQVDSYESCEKLVKDVVADFGQI
DAFIANAGATADSGILDGSVEAWNHVVQVDLNGTFHCAKAVGHHFKERGT
GSLVITASMSGHIANFPQEQTSYNVAKAGCIHMARSLANEWRDFARVNSI
SPGYIDTGLSDFVPKETQQLWHSMIPMGRDGLAKELKGAYVYFASDASTY
TTGADLLIDGGYTTR
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain7krg Chain E Residue 302 [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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PDB7krg Biochemical and clinical studies of putative allergens to assess what distinguishes them from other non-allergenic proteins in the same family.
Resolution2.03797 Å
Binding residue
(original residue number in PDB)		G27 S29 G33 M34 A54 S55 R56 Q81 V82 N108 A109 G110 T158 S160 Y175 K179 P204 G205 I207 T209 L211
Binding residue
(residue number reindexed from 1)		G25 S27 G31 M32 A52 S53 R54 Q79 V80 N106 A107 G108 T156 S158 Y173 K177 P202 G203 I205 T207 L209
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.138: mannitol 2-dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0042803 protein homodimerization activity
GO:0050085 mannitol 2-dehydrogenase (NADP+) activity
GO:0050661 NADP binding
GO:0050664 oxidoreductase activity, acting on NAD(P)H, oxygen as acceptor
Biological Process
GO:0019594 mannitol metabolic process
GO:0051289 protein homotetramerization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7krg, PDBe:7krg, PDBj:7krg
PDBsum7krg
PubMed35939227
UniProtP0C0Y5|NMTDH_DAVTA NADP-dependent mannitol dehydrogenase

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