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Structure paper

TitleFragment-based Differential Targeting of PPI Stabilizer Interfaces.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 6694-6707, Year 2020
Publish dateMar 25, 2019 (structure data deposition date)
AuthorsGuillory, X. / Wolter, M. / Leysen, S. / Neves, J.F. / Kuusk, A. / Genet, S. / Somsen, B. / Morrow, J.K. / Rivers, E. / van Beek, L. ...Guillory, X. / Wolter, M. / Leysen, S. / Neves, J.F. / Kuusk, A. / Genet, S. / Somsen, B. / Morrow, J.K. / Rivers, E. / van Beek, L. / Patel, J. / Goodnow, R. / Schoenherr, H. / Fuller, N. / Cao, Q. / Doveston, R.G. / Brunsveld, L. / Arkin, M.R. / Castaldi, P. / Boyd, H. / Landrieu, I. / Chen, H. / Ottmann, C.
External linksJ. Med. Chem. / PubMed:32501690
MethodsX-ray diffraction
Resolution1.2 - 2 Å
Structure data

PDB-6r5l:
Fragment AZ-006 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.884 Å

PDB-6rhc:
Fragment AZ-003 binding at the TAZpS89/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-6rjl:
Fragment AZ-018 binding at the TAZpS89/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.28 Å

PDB-6rjq:
Fragment AZ-006 binding at the TAZpS89/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.885 Å

PDB-6rjz:
Fragment AZ-015 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-6rk8:
Fragment AZ-014 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.602 Å

PDB-6rki:
Fragment AZ-023 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-6rkk:
Fragment AZ-021 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-6rkm:
Fragment AZ-022 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-6rl3:
Fragment AZ-003 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-6rl4:
Fragment AZ-025 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6rl6:
Fragment AZ-024 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6rm5:
Fragment AZ-016 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.884 Å

PDB-6rm7:
Fragment AZ-026 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6rp6:
Fragment AZ-019 binding at the TAZpS89/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.885 Å

PDB-6rwh:
Fragment AZ-007 binding at a primary and secondary binding site of the the p53pT387/14-3-3 sigma complex
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-6rwi:
Fragment AZ-002 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-6rws:
Fragment AZ-009 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-6rwu:
Fragment AZ-010 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.46 Å

PDB-6rx2:
Fragment AZ-005 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-6s39:
Fragment AZ-018 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-6s3c:
Fragment AZ-019 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6s40:
Fragment AZ-001 binding at the p53pT387/14-3-3 sigma interface and additional sites
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6s9q:
Fragment AZ-004 binding at a primary and secondary site in a p53pT387/14-3-3 complex
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-6sin:
Fragment AZ-020 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

PDB-6sio:
Fragment AZ-017 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.60418 Å

PDB-6sip:
Fragment AZ-011 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.6004470265 Å

PDB-6siq:
Fragment AZ-012 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.60121 Å

PDB-6slv:
Fragment AZ-013 binding at the p53pT387/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6slw:
Fragment AZ-004 binding at the TAZpS89/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6slx:
Fragment AZ-010 binding at the TAZpS89/14-3-3 sigma interface
Method: X-RAY DIFFRACTION / Resolution: 1.80004503053 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-JT2:
4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide

ChemComp-HOH:
WATER

ChemComp-K48:
5-azanyl-4-phenyl-thiophene-2-carboximidamide

ChemComp-K5Z:
5-(3-azanylpropyl)-4-phenyl-thiophene-2-carboximidamide

ChemComp-K6B:
7-(6-azanylpyridin-2-yl)-1-benzothiophene-2-carboximidamide

ChemComp-K6N:
7-(3-azanyl-4-methyl-pyrazol-1-yl)-1-benzothiophene-2-carboximidamide

ChemComp-K6T:
5-[(3-aminophenyl)amino]-4-phenyl-thiophene-2-carboximidamide

ChemComp-K6W:
4-phenyl-5-(phenylmethyl)thiophene-2-carboximidamide

ChemComp-K6Z:
4-phenyl-5-phenylazanyl-thiophene-2-carboximidamide

ChemComp-K7N:
5-[1-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide

ChemComp-K7Q:
~{N}-(2-azanylethyl)-2-carbamimidoyl-7-methoxy-1-benzothiophene-4-carboxamide

ChemComp-K8W:
7-(6-azanyl-5-methyl-pyridin-2-yl)-1-benzothiophene-2-carboximidamide

ChemComp-K92:
5-[3-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide

ChemComp-KDK:
4-phenyl-5-(piperidin-4-ylmethyl)thiophene-2-carboximidamide

ChemComp-CA:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-KLB:
5-(1~{H}-imidazol-5-yl)-4-phenyl-thiophene-2-carboximidamide

ChemComp-KLE:
5-phenylthiophene-2-carboximidamide

ChemComp-KLZ:
4-chloranyl-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide

ChemComp-KM8:
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]propanamide

ChemComp-KM2:
7-[[(2~{S})-1-azanylpropan-2-yl]amino]-1-benzothiophene-2-carboximidamide

ChemComp-KTW:
4-chloranyl-1-benzothiophene-2-carboximidamide

ChemComp-L1T:
4-methyl-5-phenyl-thiophene-2-carboximidamide

ChemComp-K65:
~{N}-[2-(5-carbamimidoylthiophen-3-yl)phenyl]prop-2-enamide

ChemComp-LFQ:
5-methyl-4-phenyl-thiophene-2-carboximidamide

ChemComp-LFB:
7-methoxy-1-benzothiophene-2-carboximidamide

ChemComp-LF5:
4-chloranyl-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide

ChemComp-LJW:
4-(methylamino)-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide

Source
  • homo sapiens (human)
KeywordsPEPTIDE BINDING PROTEIN / protein protein interaction / fragment soaking / stabilization

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