Structure of PDB 5jci Chain A Binding Site BS01

Receptor Information
>5jci Chain A (length=432) 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
MKMYNELRRVEHVDHARKSAEQAVKAIKGKESGESVVEYDYLPYFYSRSF
DLGWQFYGDNVGDTILFGDSDPTSAKPKFGSYWIKDGKVLGAFLEGGSPD
ENKAIAKVAKTQPPVANIEELKKEGLQFASKI
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain5jci Chain A Residue 500 [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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PDB5jci Structure and catalytic mechanism of monodehydroascorbate reductase, MDHAR, from Oryza sativa L. japonica
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G13 G14 G15 V16 A17 S39 K40 E41 R48 P49 K53 I96 A122 T123 G124 R147 E148 Y174 I175 L265 D298 H315 V316 A319 F348 Y349
Binding residue
(residue number reindexed from 1)		G10 G11 G12 V13 A14 S36 K37 E38 R45 P46 K50 I93 A119 T120 G121 R144 E145 Y171 I172 L262 D295 H312 V313 A316 F345 Y346
Annotation score2
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 F428
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:5jci, PDBe:5jci, PDBj:5jci
PDBsum5jci
PubMed27652777
UniProtQ652L6|MDAR3_ORYSJ Monodehydroascorbate reductase 3, cytosolic (Gene Name=MDAR3)

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