Structure of PDB 5jcl Chain B Binding Site BS01

Receptor Information
>5jcl Chain B (length=428) 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
KLVAAIQAKKGGKAVIVGGGYIGLELSAALKINDFDVTMVFPAPWCMPRL
FTADIAAFYESYYTNKGVKIVKGTVAVGFDADANGDVTAVNLKNGSVLEA
DIVVVGVGGRPLTTLFKGQVAEEKGGIKTDAFFETSVPGVYAVGDVATFP
MKMYNELRRVEHVDHARKSAEQAVKAIKGKESGESVVEYDYLPYFYSRSF
DLGWQFYGDNVGDTILFGDSDPTSAKPKFGSYWIKDGKVLGAFLEGGSPD
ENKAIAKVAKTQPPVANIKKEGLQFASK
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain5jcl 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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PDB5jcl Structure and catalytic mechanism of monodehydroascorbate reductase, MDHAR, from Oryza sativa L. japonica
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G171 G173 Y174 I175 E178 P195 V228 G259 V260 G261 E314 H315
Binding residue
(residue number reindexed from 1)		G168 G170 Y171 I172 E175 P192 V225 G256 V257 G258 E311 H312
Annotation score3
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 F425
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5jcl, PDBe:5jcl, PDBj:5jcl
PDBsum5jcl
PubMed27652777
UniProtQ652L6|MDAR3_ORYSJ Monodehydroascorbate reductase 3, cytosolic (Gene Name=MDAR3)

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