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Structure paper

TitleNotum Inhibitor
Journal, issue, pagesTo Be Published
Publish dateJan 19, 2021 (structure data deposition date)
AuthorsZhao, Y. / Jones, E.Y.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.16 - 2.22 Å
Structure data

PDB-7blt:
Notum_Maybridge_4
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7blu:
Notum_Maybridge_56
Method: X-RAY DIFFRACTION / Resolution: 1.21 Å

PDB-7blw:
Notum_Piperine complex
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-7bm1:
Notum_Valsartan complex
Method: X-RAY DIFFRACTION / Resolution: 1.37 Å

PDB-7bm3:
Notum Rosmarinic acid complex
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7bm7:
Notum fragment 5e
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-7bn5:
Notum fragment_1 (2-(isoquinolin-1-ylsulfanyl)acetic acid)
Method: X-RAY DIFFRACTION / Resolution: 2.22 Å

PDB-7bn8:
Notum fragment_3 (4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid)
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

PDB-7bnb:
Notum fragment_50 (3-(quinazolin-4-ylsulfanyl)propanoic acid)
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

PDB-7bnc:
Notum fragment_126 (2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetic acid)
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-7bne:
Notum Nicotine
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-7bnf:
Notum Cotinine
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-7bnj:
Notum Riluzole
Method: X-RAY DIFFRACTION / Resolution: 1.49 Å

PDB-7bo2:
Notum Fragment_130 (4H-thieno[3,2-c]chromene-2-carboxylic acid)
Method: X-RAY DIFFRACTION / Resolution: 1.21 Å

PDB-7bo5:
Notum Fragment_130_methyEster (methyl 4H-thieno[3,2-c]chromene-2-carboxylate)
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-U2T:
3-(4-~{tert}-butylphenyl)-1,2,4-oxadiazole-5-carbohydrazide

ChemComp-HOH:
WATER

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-GOL:
GLYCEROL

ChemComp-U2W:
4,5-bis(chloranyl)-3-nitro-1~{H}-pyridazin-6-one

ChemComp-AYR:
(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-U35:
(2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid / medication*YM

ChemComp-ROA:
(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

ChemComp-U3Q:
1-Naphthalenepentanoic acid

ChemComp-U4K:
2-isoquinolin-1-ylsulfanylethanoic acid

ChemComp-U4T:
4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid

ChemComp-U58:
3-(quinazolin-4-ylsulfanyl)propanoic acid

ChemComp-U5B:
2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)ethanoic acid

ChemComp-NCT:
(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE / alkaloid*YM

ChemComp-U5H:
(5~{S})-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one / alkaloid*YM

ChemComp-657:
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine / medication*YM

ChemComp-U62:
4~{H}-thieno[3,2-c]chromene-2-carboxylic acid

ChemComp-U65:
methyl 3~{a},4-dihydro-3~{H}-thieno[3,2-c]chromene-2-carboxylate

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Notum Inhibitor / Notum Fragment Screen

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