Author results

4LUO
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FRAGMENT-BASED DISCOVERY OF A POTENT INHIBITOR OF REPLICATION PROTEIN A PROTEIN-PROTEIN INTERACTIONS
Descriptor:Replication protein A 70 kDa DNA-binding subunit, 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
Authors:Feldkamp, M.D., Frank, A.O., Kennedy, J.P., Waterson, A.G., Olejniczak, E.T., Pelz, N.F., Patrone, J.D., Vangamudi, B., Camper, D.V., Rossanese, O.W., Fesik, S.W., Chazin, W.J.
Deposit date:2013-07-25
Release date:2013-12-11
Last modified:2014-11-12
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
J.Med.Chem., 56, 2013
4LUV
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FRAGMENT-BASED DISCOVERY OF A POTENT INHIBITOR OF REPLICATION PROTEIN A PROTEIN-PROTEIN INTERACTIONS
Descriptor:Replication protein A 70 kDa DNA-binding subunit, 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid, 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
Authors:Feldkamp, M.D., Frank, A.O., Kennedy, J.P., Waterson, A.G., Olejnczak, E.O., Pelz, N.F., Patrone, J.D., Vangamudi, B., Camper, D.V., Rossanese, O.W., Fesik, S.W., Chazin, W.J.
Deposit date:2013-07-25
Release date:2013-12-11
Last modified:2014-04-09
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
J.Med.Chem., 56, 2013
4LUZ
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FRAGMENT-BASED DISCOVERY OF A POTENT INHIBITOR OF REPLICATION PROTEIN A PROTEIN-PROTEIN INTERACTIONS
Descriptor:Replication protein A 70 kDa DNA-binding subunit, 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-methylphenyl)-1H-pyrazole-3-carboxylic acid
Authors:Feldkamp, M.D., Frank, A.O., Kennedy, J.P., Waterson, A.G., Olejnczak, E.O., Pelz, N.F., Patrone, J.D., Vangamudi, B., Camper, D.V., Rossanese, O.W., Fesik, S.W., Chazin, W.J.
Deposit date:2013-07-25
Release date:2013-12-11
Last modified:2014-12-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
J.Med.Chem., 56, 2013
4LW1
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FRAGMENT-BASED DISCOVERY OF A POTENT INHIBITOR OF REPLICATION PROTEIN A PROTEIN-PROTEIN INTERACTIONS
Descriptor:Replication protein A 70 kDa DNA-binding subunit, 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid
Authors:Feldkamp, M.D., Frank, A.O., Kennedy, J.P., Waterson, A.G., Olejnczak, E.O., Pelz, N.F., Patrone, J.D., Vangamudi, B., Camper, D.V., Rossanese, O.W., Fesik, S.W., Chazin, W.J.
Deposit date:2013-07-26
Release date:2013-12-11
Last modified:2014-12-10
Method:X-RAY DIFFRACTION (1.631 Å)
Cite:Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
J.Med.Chem., 56, 2013
4LWC
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FRAGMENT-BASED DISCOVERY OF A POTENT INHIBITOR OF REPLICATION PROTEIN A PROTEIN-PROTEIN INTERACTIONS
Descriptor:Replication protein A 70 kDa DNA-binding subunit, 5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid
Authors:Feldkamp, M.D., Frank, A.O., Kennedy, J.P., Waterson, A.G., Olejnczak, E.O., Pelz, N.F., Patrone, J.D., Vangamudi, B., Camper, D.V., Rossanese, O.W., Fesik, S.W., Chazin, W.J.
Deposit date:2013-07-26
Release date:2013-12-11
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
J.Med.Chem., 56, 2013
4O0A
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FRAGMENT-BASED DISCOVERY OF A POTENT INHIBITOR OF REPLICATION PROTEIN A PROTEIN-PROTEIN INTERACTIONS
Descriptor:Replication protein A 70 kDa DNA-binding subunit, 5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
Authors:Feldkamp, M.D., Frank, A.O., Kennedy, J.P., Waterson, A.G., Olejniczak, E.T., Pelz, N.F., Patrone, J.D., Vangamudi, B., Camper, D.V., Rossanese, O.W., Fesik, S.W., Chazin, W.J.
Deposit date:2013-12-13
Release date:2014-01-08
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
J. Med. Chem., 56, 2013
4PZY
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SECOND-SITE SCREENING OF K-RAS IN THE PRESENCE OF COVALENTLY ATTACHED FIRST-SITE LIGANDS
Descriptor:K-Ras, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Sun, Q., Phan, J., Friberg, A., Camper, D.V., Olejniczak, E.T., Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
4PZZ
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SECOND-SITE SCREENING OF K-RAS IN THE PRESENCE OF COVALENTLY ATTACHED FIRST-SITE LIGANDS
Descriptor:K-Ras, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Sun, Q., Phan, J., Friberg, A., Camper, D.V., Olejniczak, E.T., Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Method:X-RAY DIFFRACTION (1.403 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
4Q01
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SECOND-SITE SCREENING OF K-RAS IN THE PRESENCE OF COVALENTLY ATTACHED FIRST-SITE LIGANDS
Descriptor:K-Ras, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Sun, Q., Phan, J., Friberg, A., Camper, D.V., Olejniczak, E.T., Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Method:X-RAY DIFFRACTION (1.291 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
4Q02
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SECOND-SITE SCREENING OF K-RAS IN THE PRESENCE OF COVALENTLY ATTACHED FIRST-SITE LIGANDS
Descriptor:GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Sun, Q., Phan, J., Friberg, A., Camper, D.V., Olejniczak, E.T., Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Method:X-RAY DIFFRACTION (1.702 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
4Q03
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SECOND-SITE SCREENING OF K-RAS IN THE PRESENCE OF COVALENTLY ATTACHED FIRST-SITE LIGANDS
Descriptor:GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Sun, Q., Phan, J., Friberg, A., Camper, D.V., Olejniczak, E.T., Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Method:X-RAY DIFFRACTION (1.201 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
4ZBF
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MCL-1 COMPLEXED WITH SMALL MOLECULES
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide
Authors:Zhao, B.
Deposit date:2015-04-14
Release date:2015-04-29
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of tricyclic indoles that potently inhibit mcl-1 using fragment-based methods and structure-based design.
J.Med.Chem., 58, 2015
4ZBI
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MCL-1 COMPLEXED WITH SMALL MOLECULES
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid
Authors:Zhao, B.
Deposit date:2015-04-14
Release date:2015-04-29
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of tricyclic indoles that potently inhibit mcl-1 using fragment-based methods and structure-based design.
J.Med.Chem., 58, 2015
5E7N
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CRYSTAL STRUCTURE OF RPA70N IN COMPLEX WITH VU0085636
Descriptor:Replication protein A 70 kDa DNA-binding subunit, 2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid
Authors:Gilston, B.A., Patrone, J.D., Pelz, N.F., Bates, B.S., Souza-Fagundes, E.M., Vangamudi, B., Camper, D., Kuznetsov, A., Browning, C.F., Feldkamp, M.D., Olejniczak, E.T., Rossanese, O.W., Waterson, A.G., Fesik, S.W., Chazin, W.J.
Deposit date:2015-10-12
Release date:2016-01-27
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Identification and Optimization of Anthranilic Acid Based Inhibitors of Replication Protein A.
Chemmedchem, 11, 2016
5FC4
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MCL-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide, 2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol
Authors:Zhao, B.
Deposit date:2015-12-14
Release date:2016-03-02
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
5FDO
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MCL-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide
Authors:Zhao, B.
Deposit date:2015-12-16
Release date:2016-03-02
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
5FDR
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MCL-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid
Authors:Zhao, B.
Deposit date:2015-12-16
Release date:2016-03-02
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
5IEZ
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DISCOVERY OF POTENT MYELOID CELL LEUKEMIA-1 (MCL-1) INHIBITORS USING STRUCTURE-BASED DESIGN
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid
Authors:Zhao, B.
Deposit date:2016-02-25
Release date:2017-01-18
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
FEBS Lett., 591, 2017
5IF4
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DISCOVERY OF POTENT MYELOID CELL LEUKEMIA-1 (MCL-1) INHIBITORS USING STRUCTURE-BASED DESIGN
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid
Authors:Zhao, B.
Deposit date:2016-02-25
Release date:2017-01-18
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.392 Å)
Cite:Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
FEBS Lett., 591, 2017
5UJB
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STRUCTURE OF A MCL-1 INHIBITOR BINDING TO SITE 3 OF HUMAN SERUM ALBUMIN
Descriptor:Serum albumin, 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid, PHOSPHATE ION
Authors:Zhao, B.
Deposit date:2017-01-17
Release date:2017-05-03
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure of a Myeloid cell leukemia-1 (Mcl-1) inhibitor bound to drug site 3 of Human Serum Albumin.
Bioorg. Med. Chem., 25, 2017
5WFO
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LIGAND-BOUND RAS:SOS:RAS COMPLEX
Descriptor:GTPase HRas, Son of sevenless homolog 1, MAGNESIUM ION, ...
Authors:Sun, Q., Phan, J., Burns, M.C., Fesik, S.W.
Deposit date:2017-07-12
Release date:2018-05-23
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling.
Anal. Biochem., 548, 2018
5WFP
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LIGAND-BOUND RAS:SOS:RAS COMPLEX
Descriptor:GTPase HRas, Son of sevenless homolog 1, MAGNESIUM ION, ...
Authors:Sun, Q., Phan, J., Burns, M.C., Fesik, S.W.
Deposit date:2017-07-12
Release date:2018-05-23
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling.
Anal. Biochem., 548, 2018
5WFQ
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LIGAND-BOUND RAS:SOS:RAS COMPLEX
Descriptor:GTPase HRas, Son of sevenless homolog 1, MAGNESIUM ION, ...
Authors:Sun, Q., Phan, J., Burns, M.C., Fesik, S.W.
Deposit date:2017-07-12
Release date:2018-05-23
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling.
Anal. Biochem., 548, 2018
5WFR
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LIGAND-BOUND RAS:SOS:RAS COMPLEX
Descriptor:GTPase HRas, Son of sevenless homolog 1, MAGNESIUM ION, ...
Authors:Sun, Q., Phan, J., Burns, M.C., Fesik, S.W.
Deposit date:2017-07-12
Release date:2018-05-23
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling.
Anal. Biochem., 548, 2018
6BW2
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MCL-1 COMPLEXED WITH SMALL MOLECULES
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid
Authors:Zhao, B.
Deposit date:2017-12-14
Release date:2018-01-31
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design.
J. Med. Chem., 61, 2018
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