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Structure paper

TitleStructural Analysis and Development of Notum Fragment Screening Hits.
Journal, issue, pagesAcs Chem Neurosci, Vol. 13, Page 2060-2077, Year 2022
Publish dateDec 2, 2020 (structure data deposition date)
AuthorsZhao, Y. / Mahy, W. / Willis, N.J. / Woodward, H.L. / Steadman, D. / Bayle, E.D. / Atkinson, B.N. / Sipthorp, J. / Vecchia, L. / Ruza, R.R. ...Zhao, Y. / Mahy, W. / Willis, N.J. / Woodward, H.L. / Steadman, D. / Bayle, E.D. / Atkinson, B.N. / Sipthorp, J. / Vecchia, L. / Ruza, R.R. / Harlos, K. / Jeganathan, F. / Constantinou, S. / Costa, A. / Kjaer, S. / Bictash, M. / Salinas, P.C. / Whiting, P. / Vincent, J.P. / Fish, P.V. / Jones, E.Y.
External linksAcs Chem Neurosci / PubMed:35731924
MethodsX-ray diffraction
Resolution1.24 - 1.94 Å
Structure data

PDB-7b4x:
Notum complex with ARUK3002697
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-7b84:
Notum-Fragment065
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

PDB-7b86:
Notum-Fragment067
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7b87:
Notum-Fragment074
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-7b89:
Notum-Fragment077
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-7b8c:
Notum-Fragment 147
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-7b8d:
Notum-Fragment 151
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-7b8f:
Notum-Fragment 154
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-7b8g:
Notum-Fragment 159
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-7b8j:
Notum-Fragment 163
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-7b8k:
Notum-Fragment 173
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7b8l:
Notum-Fragment 174
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-7b8m:
Notum-Fragment 193
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-7b8n:
Notum-Fragment 197
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

PDB-7b8o:
Notum-Fragment 199
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-7b8u:
Notum-Fragment 201
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-7b8x:
Notum-Fragment 210
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-7b8y:
Notum-Fragment 276
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-7b8z:
Notum-Fragment 277
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-7b98:
Notum Fragment 282
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-7b99:
Notum Fragment 283
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-7b9d:
Notum Fragment 290
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-7b9i:
Notum Fragment 297
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

PDB-7b9n:
Notum Fragment 588
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-7b9u:
Notum Fragment 609
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-7ba1:
Notum Fragment 634
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-7bac:
Notum Fragment 646
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-7bap:
Notum Fragment 648
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-7bc8:
Notum Fragment 658
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-7bc9:
Notum Fragment 690
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-7bcc:
Notum Fragment 705
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-7bcd:
Notum Fragment 714
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-7bcf:
Notum Fragment 722
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-7bch:
Notum Fragment 772
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-7bci:
Notum Fragment 784
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-7bck:
Notum Fragment 791
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-7bcl:
Notum Fragment 792
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-7bd2:
Notum Fragment 810
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-7bd3:
Notum Fragment 823
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-7bd4:
Notum Fragment 828
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7bd5:
Notum Fragment 830
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-7bd6:
Notum Fragment 863
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-7bd8:
Notum Fragment 872
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-7bd9:
Notum Fragment 886
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-7bda:
Notum Fragment 900
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-7bdb:
Notum Fragment 916
Method: X-RAY DIFFRACTION / Resolution: 1.46 Å

PDB-7bdc:
Notum Fragment 923
Method: X-RAY DIFFRACTION / Resolution: 1.32 Å

PDB-7bdd:
Notum Fragment 924
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-7bdf:
Notum Fragment 927
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7bdg:
Notum Fragment 934
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7bdh:
Notum Fragment 955
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

Chemicals

ChemComp-SO4:
SULFATE ION / Sulfate

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

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-SWT:
6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

ChemComp-HOH:
WATER / Water

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose / N-Acetylglucosamine

ChemComp-JFS:
[4-(1H-benzimidazol-1-yl)phenyl]methanol

ChemComp-AW7:
2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine

ChemComp-JFV:
methyl 2-(4-aminophenoxy)benzoate

ChemComp-T1Z:
[1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol

ChemComp-GRV:
2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide

ChemComp-SFY:
4-amino-N-(pyridin-2-yl)benzenesulfonamide / medication, antibiotic*YM / Sulfapyridine

ChemComp-RYM:
4-(benzimidazol-1-ylmethyl)benzenecarbonitrile

ChemComp-MJW:
2-phenylmethoxyaniline

ChemComp-BP4:
biphenyl-4-ylacetic acid / antiinflammatory*YM / Felbinac

ChemComp-AXV:
1~{H}-benzimidazol-2-ylcyanamide

ChemComp-AY4:
2,4-bis(fluoranyl)-6-(1~{H}-pyrazol-3-yl)phenol

ChemComp-GQM:
5-methoxy-2-(1~{H}-pyrazol-3-yl)phenol

ChemComp-GOL:
GLYCEROL / Glycerol

ChemComp-T2E:
5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid

ChemComp-T1W:
[(2~{S})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone

ChemComp-RUY:
4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine

ChemComp-U3K:
~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine

ChemComp-T2H:
5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-amine

ChemComp-A6Z:
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile

ChemComp-EJW:
(3-phenyl-1,2-oxazol-5-yl)methylazanium

ChemComp-B1A:
~{N}-(4-phenylazanylphenyl)ethanamide

ChemComp-T3N:
2-(4-acetamidophenoxy)ethanoic acid

ChemComp-T3T:
1-(1,3-benzodioxol-5-yl)-~{N}-(pyridin-2-ylmethyl)methanamine

ChemComp-N9J:
benzyl hydroxycarbamate

ChemComp-O3D:
4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione

ChemComp-S1V:
1-ethanoylpiperidine-4-carbonitrile

ChemComp-LO5:
1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine

ChemComp-S4V:
~{N}2-pyridin-2-ylbenzene-1,2-diamine

ChemComp-TAH:
2-(benzyloxy)benzohydrazide

ChemComp-UR4:
2-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

ChemComp-TB5:
4-(4-pyrrol-1-ylphenyl)morpholine

ChemComp-T9Z:
2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol

ChemComp-T9W:
2-[4-(2,5-Dioxopyrrolidin-1-yl)phenoxy]acetate

ChemComp-T9Q:
N-Benzyl-2-methoxyacetamide

ChemComp-GVV:
~{N}-(4-methyl-2-oxidanyl-phenyl)propanamide

ChemComp-T9B:
(2S)-N-(4-Methoxybenzyl)tetrahydrofuran-2-carboxamide

ChemComp-T9K:
methyl 2-(4-cyanophenoxy)ethanoate

ChemComp-NUM:
N-[2-(4-hydroxyphenyl)ethyl]pyridine-2-carboxamide

ChemComp-TE5:
4-methoxy-6-phenyl-pyrimidin-2-amine

ChemComp-JHJ:
N-(4-methoxyphenyl)-N'-pyridin-4-ylurea

ChemComp-YI6:
2-(4-ethoxyphenyl)ethanoic acid

ChemComp-JH7:
1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one

ChemComp-QL5:
(2,5-dimethylphenyl) pyridine-4-carboxylate

ChemComp-GW1:
(4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone

ChemComp-O1J:
(benzyloxy)acetic acid

ChemComp-NW7:
3-ethyl-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxamide

ChemComp-WNA:
1-methyl-N-[(2-methylphenyl)methyl]-1H-tetrazol-5-amine

ChemComp-TE8:
(2~{R})-2-(4-phenylphenoxy)propanoic acid

ChemComp-TEH:
4-(2-phenoxyethanoyl)piperazin-2-one

ChemComp-TEK:
~{N}-(1-ethylbenzimidazol-2-yl)ethanamide

ChemComp-TEZ:
N-(2,1,3-Benzothiadiazol-5-yl)acetamide

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

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