Structure of PDB 5jcm Chain A Binding Site BS03

Receptor Information
>5jcm Chain A (length=429) 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
ENKAIAKVAKTQPPVEELKKEGLQFASKI
Ligand information
Ligand IDISD
InChIInChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1
InChIKeyCIWBSHSKHKDKBQ-DUZGATOHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH](O)[CH]1OC(=O)C(=C1O)O
OpenEye OEToolkits 1.5.0C(C(C1C(=C(C(=O)O1)O)O)O)O
CACTVS 3.341OC[C@@H](O)[C@H]1OC(=O)C(=C1O)O
OpenEye OEToolkits 1.5.0C([C@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
ACDLabs 10.04O=C1OC(C(O)=C1O)C(O)CO
FormulaC6 H8 O6
NameISOASCORBIC ACID;
(5R)-5-[(1R)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYFURAN-2(5H)-ONE
ChEMBLCHEMBL486293
DrugBank
ZINCZINC000100006772
PDB chain5jcm Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jcm Structure and catalytic mechanism of monodehydroascorbate reductase, MDHAR, from Oryza sativa L. japonica
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E47 P49 K53 G72 R320 F349
Binding residue
(residue number reindexed from 1)		E44 P46 K50 G69 R317 F346
Annotation score5
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5jcm, PDBe:5jcm, PDBj:5jcm
PDBsum5jcm
PubMed27652777
UniProtQ652L6|MDAR3_ORYSJ Monodehydroascorbate reductase 3, cytosolic (Gene Name=MDAR3)

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