1CYB
| |
1CYA
| |
6CUP
| Ras:SOS:Ras in complex with a small molecule activator | Descriptor: | FORMIC ACID, GLYCEROL, GTPase HRas, ... | Authors: | Phan, J, Abbott, J, Fesik, S.W. | Deposit date: | 2018-03-26 | Release date: | 2019-02-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.833 Å) | Cite: | Discovery of Quinazolines That Activate SOS1-Mediated Nucleotide Exchange on RAS. ACS Med Chem Lett, 9, 2018
|
|
8UJY
| Crystal structure of human WD repeat-containing protein 5 in complex with 4-(3,5-dimethoxybenzyl)-9-(4-fluoro-2-methylphenyl)-7-((2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl)methyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one (compound 8) | Descriptor: | (9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one, WD repeat-containing protein 5 | Authors: | Zhao, B, Amporndanai, K, Fesik, S.W. | Deposit date: | 2023-10-11 | Release date: | 2023-12-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structure-Based Discovery of Potent, Orally Bioavailable Benzoxazepinone-Based WD Repeat Domain 5 Inhibitors. J.Med.Chem., 66, 2023
|
|
8E9F
| |
9BRX
| SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 10 | Descriptor: | (4R)-N-(2,4-dimethylphenyl)-7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-amine, Papain-like protease nsp3, SULFATE ION, ... | Authors: | Amporndanai, K, Zhao, B, Fesik, S.W. | Deposit date: | 2024-05-11 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PL pro ). Acs Med.Chem.Lett., 15, 2024
|
|
9BRV
| SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 5 | Descriptor: | CHLORIDE ION, N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)thiourea, Papain-like protease nsp3, ... | Authors: | Amporndanai, K, Zhao, B, Fesik, S.W. | Deposit date: | 2024-05-11 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PL pro ). Acs Med.Chem.Lett., 15, 2024
|
|
9BRW
| SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 7 | Descriptor: | CHLORIDE ION, N-(2-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Papain-like protease nsp3, ... | Authors: | Amporndanai, K, Zhao, B, Fesik, S.W. | Deposit date: | 2024-05-11 | Release date: | 2024-07-31 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment-Based Screen of SARS-CoV-2 Papain-like Protease (PL pro ). Acs Med.Chem.Lett., 15, 2024
|
|
9BCG
| Myeloid cell leukemia-1 (Mcl-1) complexed with compound | Descriptor: | 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Zhao, B, Fesik, S.W. | Deposit date: | 2024-04-09 | Release date: | 2024-08-07 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.898 Å) | Cite: | Discovery of a Myeloid Cell Leukemia 1 (Mcl-1) Inhibitor That Demonstrates Potent In Vivo Activities in Mouse Models of Hematological and Solid Tumors. J.Med.Chem., 67, 2024
|
|
5WFR
| Ligand-bound Ras:SOS:Ras complex | Descriptor: | GTPase HRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Sun, Q, Phan, J, Burns, M.C, Fesik, S.W. | Deposit date: | 2017-07-12 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | 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
|
|
5E7N
| Crystal Structure of RPA70N in complex with VU0085636 | Descriptor: | 2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid, Replication protein A 70 kDa DNA-binding subunit | 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: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Identification and Optimization of Anthranilic Acid Based Inhibitors of Replication Protein A. Chemmedchem, 11, 2016
|
|
5WFO
| Ligand-bound Ras:SOS:Ras complex | Descriptor: | 6-chloranyl-~{N}-(4-fluorophenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ... | Authors: | Sun, Q, Phan, J, Burns, M.C, Fesik, S.W. | Deposit date: | 2017-07-12 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | 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
| Ligand-bound Ras:SOS:Ras complex | Descriptor: | 6-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ... | Authors: | Sun, Q, Phan, J, Burns, M.C, Fesik, S.W. | Deposit date: | 2017-07-12 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | 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
| Ligand-bound Ras:SOS:Ras complex | Descriptor: | 7-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ... | Authors: | Sun, Q, Phan, J, Burns, M.C, Fesik, S.W. | Deposit date: | 2017-07-12 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | 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
|
|
1MAZ
| X-RAY STRUCTURE OF BCL-XL, AN INHIBITOR OF PROGRAMMED CELL DEATH | Descriptor: | Bcl-2-like protein 1 | Authors: | Muchmore, S.W, Sattler, M, Liang, H, Meadows, R.P, Harlan, J.E, Yoon, H.S, Nettesheim, D, Chang, B.S, Thompson, C.B, Wong, S.L, Ng, S.C, Fesik, S.W. | Deposit date: | 1996-04-09 | Release date: | 1997-04-21 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | X-ray and NMR structure of human Bcl-xL, an inhibitor of programmed cell death. Nature, 381, 1996
|
|
1LXL
| NMR STRUCTURE OF BCL-XL, AN INHIBITOR OF PROGRAMMED CELL DEATH, MINIMIZED AVERAGE STRUCTURE | Descriptor: | BCL-XL | Authors: | Muchmore, S.W, Sattler, M, Liang, H, Meadows, R.P, Harlan, J.E, Yoon, H.S, Nettesheim, D, Chang, B.S, Thompson, C.B, Wong, S.L, Ng, S.C, Fesik, S.W. | Deposit date: | 1996-04-04 | Release date: | 1997-04-21 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | X-ray and NMR structure of human Bcl-xL, an inhibitor of programmed cell death. Nature, 381, 1996
|
|
1SHC
| SHC PTB DOMAIN COMPLEXED WITH A TRKA RECEPTOR PHOSPHOPEPTIDE, NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | SHC, TRKA RECEPTOR PHOSPHOPEPTIDE | Authors: | Zhou, M.-M, Ravichandran, K.S, Olejniczak, E.T, Petros, A.M, Meadows, R.P, Sattler, M, Harlan, J.E, Wade, W.S, Burakoff, S.J, Fesik, S.W. | Deposit date: | 1996-03-27 | Release date: | 1997-05-15 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | Structure and ligand recognition of the phosphotyrosine binding domain of Shc. Nature, 378, 1995
|
|
1TFT
| NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP | Descriptor: | 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE, Baculoviral IAP repeat-containing protein 4, ZINC ION | Authors: | Oost, T.K, Sun, C, Armstrong, R.C, Al-Assaad, A.S, Betz, S.F, Deckwerth, T.L, Elmore, S.W, Meadows, R.P, Olejniczak, E.T, Oleksijew, A.K, Oltersdorf, T, Rosenberg, S.H, Shoemaker, A.R, Zou, H, Fesik, S.W. | Deposit date: | 2004-05-27 | Release date: | 2005-05-03 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Discovery of potent antagonists of the antiapoptotic protein XIAP for the treatment of cancer. J.Med.Chem., 47, 2004
|
|
1TFQ
| NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP | Descriptor: | Baculoviral IAP repeat-containing protein 4, N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE, ZINC ION | Authors: | Oost, T.K, Sun, C, Armstrong, R.C, Al-Assaad, A.S, Betz, S.F, Deckwerth, T.L, Elmore, S.W, Meadows, R.P, Olejniczak, E.T, Oleksijew, A, Oltersdorf, T, Rosenberg, S.H, Shoemaker, A.R, Zou, H, Fesik, S.W. | Deposit date: | 2004-05-27 | Release date: | 2004-09-07 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Discovery of Potent Antagonists of the Antiapoptotic Protein XIAP for the Treatment of Cancer. J.Med.Chem., 47, 2004
|
|
1YUB
| SOLUTION STRUCTURE OF AN RRNA METHYLTRANSFERASE (ERMAM) THAT CONFERS MACROLIDE-LINCOSAMIDE-STREPTOGRAMIN ANTIBIOTIC RESISTANCE, NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | RRNA METHYLTRANSFERASE | Authors: | Yu, L, Petros, A.M, Schnuchel, A, Zhong, P, Severin, J.M, Walter, K, Holzman, T.F, Fesik, S.W. | Deposit date: | 1997-03-04 | Release date: | 1998-03-04 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of an rRNA methyltransferase (ErmAM) that confers macrolide-lincosamide-streptogramin antibiotic resistance. Nat.Struct.Biol., 4, 1997
|
|
1YSW
| Solution structure of the anti-apoptotic protein Bcl-2 complexed with an acyl-sulfonamide-based ligand | Descriptor: | 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE, Apoptosis regulator Bcl-2 | Authors: | Oltersdorf, T, Elmore, S.W, Shoemaker, A.R, Armstrong, R.C, Augeri, D.J, Belli, B.A, Bruncko, M, Deckwerth, T.L, Dinges, J, Hajduk, P.J, Joseph, M.K, Kitada, S, Korsmeyer, S.J, Kunzer, A.R, Letai, A, Li, C, Mitten, M.J, Nettesheim, D.G, Ng, S, Nimmer, P.M, O'Connor, J.M, Oleksijew, A, Petros, A.M, Reed, J.C, Shen, W, Tahir, S.K, Thompson, C.B, Tomaselli, K.J, Wang, B, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H. | Deposit date: | 2005-02-09 | Release date: | 2005-06-07 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | An inhibitor of Bcl-2 family proteins induces regression of solid tumours Nature, 435, 2005
|
|
1YSG
| Solution Structure of the Anti-apoptotic Protein Bcl-xL in Complex with "SAR by NMR" Ligands | Descriptor: | 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID, 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL, Apoptosis regulator Bcl-X | Authors: | Oltersdorf, T, Elmore, S.W, Shoemaker, A.R, Armstrong, R.C, Augeri, D.J, Belli, B.A, Bruncko, M, Deckwerth, T.L, Dinges, J, Hajduk, P.J, Joseph, M.K, Kitada, S, Korsmeyer, S.J, Kunzer, A.R, Letai, A, Li, C, Mitten, M.J, Nettesheim, D.G, Ng, S, Nimmer, P.M, O'Connor, J.M, Oleksijew, A, Petros, A.M, Reed, J.C, Shen, W, Tahir, S.K, Thompson, C.B, Tomaselli, K.J, Wang, B, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H. | Deposit date: | 2005-02-08 | Release date: | 2005-06-07 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | An inhibitor of Bcl-2 family proteins induces regression of solid tumours Nature, 435, 2005
|
|
1YSN
| Solution structure of the anti-apoptotic protein Bcl-xL complexed with an acyl-sulfonamide-based ligand | Descriptor: | 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE, Apoptosis regulator Bcl-X | Authors: | Oltersdorf, T, Elmore, S.W, Shoemaker, A.R, Armstrong, R.C, Augeri, D.J, Belli, B.A, Bruncko, M, Deckwerth, T.L, Dinges, J, Hajduk, P.J, Joseph, M.K, Kitada, S, Korsmeyer, S.J, Kunzer, A.R, Letai, A, Li, C, Mitten, M.J, Nettesheim, D.G, Ng, S, Nimmer, P.M, O'Connor, J.M, Oleksijew, A, Petros, A.M, Reed, J.C, Shen, W, Tahir, S.K, Thompson, C.B, Tomaselli, K.J, Wang, B, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H. | Deposit date: | 2005-02-08 | Release date: | 2005-06-07 | Last modified: | 2023-11-29 | Method: | SOLUTION NMR | Cite: | An inhibitor of Bcl-2 family proteins induces regression of solid tumours Nature, 435, 2005
|
|
1YSI
| Solution structure of the anti-apoptotic protein Bcl-xL in complex with an acyl-sulfonamide-based ligand | Descriptor: | Apoptosis regulator Bcl-X, N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITRO-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE | Authors: | Oltersdorf, T, Elmore, S.W, Shoemaker, A.R, Armstrong, R.C, Augeri, D.J, Belli, B.A, Bruncko, M, Deckwerth, T.L, Dinges, J, Hajduk, P.J, Joseph, M.K, Kitada, S, Korsmeyer, S.J, Kunzer, A.R, Letai, A, Li, C, Mitten, M.J, Nettesheim, D.G, Ng, S, Nimmer, P.M, O'Connor, J.M, Oleksijew, A, Petros, A.M, Reed, J.C, Shen, W, Tahir, S.K, Thompson, C.B, Tomaselli, K.J, Wang, B, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H. | Deposit date: | 2005-02-08 | Release date: | 2005-06-07 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | An inhibitor of Bcl-2 family proteins induces regression of solid tumours Nature, 435, 2005
|
|
1YSX
| Solution structure of domain 3 from human serum albumin complexed to an anti-apoptotic ligand directed against Bcl-xL and Bcl-2 | Descriptor: | 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULFONAMIDE, Serum albumin | Authors: | Oltersdorf, T, Elmore, S.W, Shoemaker, A.R, Armstrong, R.C, Augeri, D.J, Belli, B.A, Bruncko, M, Deckwerth, T.L, Dinges, J, Hajduk, P.J, Joseph, M.K, Kitada, S, Korsmeyer, S.J, Kunzer, A.R, Letai, A, Li, C, Mitten, M.J, Nettesheim, D.G, Ng, S, Nimmer, P.M, O'Connor, J.M, Oleksijew, A, Petros, A.M, Reed, J.C, Shen, W, Tahir, S.K, Thompson, C.B, Tomaselli, K.J, Wang, B, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H. | Deposit date: | 2005-02-09 | Release date: | 2005-06-07 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | An inhibitor of Bcl-2 family proteins induces regression of solid tumours Nature, 435, 2005
|
|