Structure of PDB 1h5q Chain I Binding Site BS01

Receptor Information
>1h5q Chain I (length=260) Species: 5341 (Agaricus bisporus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGFTISFVNKTIIVTGGNRGIGLAFTRAVAAAGANVAVIYRSAADAVEVT
EKVGKEFGVKTKAYQCDVSNTDIVTKTIQQIDADLGPISGLIANAGVSVV
KPATELTHEDFAFVYDVNVFGVFNTCRAVAKLWLQKQQKGSIVVTSSMSS
QIINQSSLNGSLTQVFYNSSKAACSNLVKGLAAEWASAGIRVNALSPGYV
NTDQTAHMDKKIRDHQASNIPLNRFAQPEEMTGQAILLLSDHATYMTGGE
YFIDGGQLIW
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 chain1h5q Chain I Residue 263 [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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PDB1h5q The Crystallographic Structure of the Mannitol 2-Dehydrogenase Nadp+ Binary Complex from Agaricus Bisporus
Resolution1.5 Å
Binding residue
(original residue number in PDB)		G18 N20 R21 G22 I23 R43 S44 A45 C68 D69 V70 N96 A97 G98 T147 S149 Y169 K173 P199 Q206
Binding residue
(residue number reindexed from 1)		G16 N18 R19 G20 I21 R41 S42 A43 C66 D67 V68 N94 A95 G96 T145 S147 Y167 K171 P197 Q204
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G22 S149 Y169 K173
Catalytic site (residue number reindexed from 1) G20 S147 Y167 K171
Enzyme Commision number 1.1.1.138: mannitol 2-dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase 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:1h5q, PDBe:1h5q, PDBj:1h5q
PDBsum1h5q
PubMed11335726
UniProtO93868|NMTDH_AGABI NADP-dependent mannitol dehydrogenase (Gene Name=mtdH)

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