Structure of PDB 5jcn Chain B Binding Site BS02

Receptor Information
>5jcn Chain B (length=425) Species: 39947 (Oryza sativa Japonica Group) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKHFKYVILGGGVAAGYAAREFAKQGVKPGELAIISKEAVAPYERPALSK
GYLFPQNAARLPGFHVCVGSGGERLLPEWYSEKGIELILSTEIVKADLAS
KTLTSAVGATFTYEILIIATGSSVIKLSDFGTQGADSNNILYLREVDDAD
KLVAAIQAKKGGKAVIVGGGYIGLELSAALKINDFDVTMVFPEPWCMPRL
FTADIAAFYESYYTNKGVKIVKGTVAVGFDADANGDVTAVNLKNGSVLEA
DIVVVGVGGRPLTTLFKGQVAEEKGGIKTDAFFETSVPGVYAVGDVATFP
MKMYNELRRVEHVDHARKSAEQAVKAIKGKESGESVVEYDYLPYFFSRSF
DLGWQFYGDNVGDTILFGDSDPTSAKPKFGSYWIKDGKVLGAFLEGGSPD
ENKAIAKVAKTQPPEELKGLQFASK
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain5jcn Chain B Residue 501 [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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PDB5jcn Structure and catalytic mechanism of monodehydroascorbate reductase, MDHAR, from Oryza sativa L. japonica
Resolution2.29 Å
Binding residue
(original residue number in PDB)		G172 Y174 I175 E178 V228 G259 V260 G261 E314 H315 F349
Binding residue
(residue number reindexed from 1)		G169 Y171 I172 E175 V225 G256 V257 G258 E311 H312 F346
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) V16 R48 P49 L64 H68 S73 R320 F431
Catalytic site (residue number reindexed from 1) V13 R45 P46 L61 H65 S70 R317 F422
Enzyme Commision number 1.6.5.4: monodehydroascorbate reductase (NADH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003729 mRNA binding
GO:0016491 oxidoreductase activity
GO:0016651 oxidoreductase activity, acting on NAD(P)H
GO:0016656 monodehydroascorbate reductase (NADH) activity
Biological Process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005782 peroxisomal matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5jcn, PDBe:5jcn, PDBj:5jcn
PDBsum5jcn
PubMed27652777
UniProtQ652L6|MDAR3_ORYSJ Monodehydroascorbate reductase 3, cytosolic (Gene Name=MDAR3)

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