1A1Z
| FADD DEATH EFFECTOR DOMAIN, F25G MUTANT, NMR MINIMIZED AVERAGE STRUCTURE | Descriptor: | FADD PROTEIN | Authors: | Eberstadt, M, Huang, B, Chen, Z, Meadows, R.P, Ng, C, Fesik, S.W. | Deposit date: | 1997-12-18 | Release date: | 1998-12-30 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | NMR structure and mutagenesis of the FADD (Mort1) death-effector domain. Nature, 392, 1998
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1C9Q
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1BXL
| STRUCTURE OF BCL-XL/BAK PEPTIDE COMPLEX, NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | BAK PEPTIDE, BCL-XL | Authors: | Sattler, M, Liang, H, Nettesheim, D, Meadows, R.P, Harlan, J.E, Eberstadt, M, Yoon, H, Shuker, S.B, Chang, B.S, Minn, A.J, Thompson, C.B, Fesik, S.W. | Deposit date: | 1996-10-16 | Release date: | 1997-10-29 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structure of Bcl-xL-Bak peptide complex: recognition between regulators of apoptosis. Science, 275, 1997
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1DHM
| DNA-BINDING DOMAIN OF E2 FROM HUMAN PAPILLOMAVIRUS-31, NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | E2 PROTEIN | Authors: | Liang, H, Petros, A.P, Meadows, R.P, Yoon, H.S, Egan, D.A, Walter, K, Holzman, T.F, Robins, T, Fesik, S.W. | Deposit date: | 1995-08-15 | Release date: | 1996-12-07 | Last modified: | 2024-04-10 | Method: | SOLUTION NMR | Cite: | Solution structure of the DNA-binding domain of a human papillomavirus E2 protein: evidence for flexible DNA-binding regions. Biochemistry, 35, 1996
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5UJB
| Structure of a Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin | Descriptor: | 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, Serum albumin | Authors: | Zhao, B. | Deposit date: | 2017-01-17 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | 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
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1IRS
| IRS-1 PTB DOMAIN COMPLEXED WITH A IL-4 RECEPTOR PHOSPHOPEPTIDE, NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | IL-4 RECEPTOR PHOSPHOPEPTIDE, IRS-1 | Authors: | Zhou, M.-M, Huang, B, Olejniczak, E.T, Meadows, R.P, Shuker, S.B, Miyazaki, M, Trub, T, Shoelson, S.E, Feisk, S.W. | Deposit date: | 1996-03-22 | Release date: | 1997-05-15 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Structural basis for IL-4 receptor phosphopeptide recognition by the IRS-1 PTB domain. Nat.Struct.Biol., 3, 1996
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5IF4
| Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design | Descriptor: | 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, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Zhao, B. | Deposit date: | 2016-02-25 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.392 Å) | Cite: | Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors. FEBS Lett., 591, 2017
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5IEZ
| Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design | Descriptor: | 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, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Zhao, B. | Deposit date: | 2016-02-25 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors. FEBS Lett., 591, 2017
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7ACF
| CRYSTAL STRUCTURE OF CRYSTAL FORM 2 OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D. | Deposit date: | 2020-09-10 | Release date: | 2020-11-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Reply to Tran et al.: Dimeric KRAS protein-protein interaction stabilizers. Proc. Natl. Acad. Sci. U.S.A., 117, 2020
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7U8H
| Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit | Descriptor: | 1H-benzimidazol-2-ylmethanethiol, 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, GTPase KRas, ... | Authors: | Phan, J, Fesik, S.W. | Deposit date: | 2022-03-08 | Release date: | 2022-11-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
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6GJ5
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 15 | Descriptor: | (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.499 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6GJ7
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22 | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6GJ6
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 18 | Descriptor: | (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A, Phan, J. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.761 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6GJ8
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH BI 2852 | Descriptor: | (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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7U9Y
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7UAS
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1TCE
| SOLUTION NMR STRUCTURE OF THE SHC SH2 DOMAIN COMPLEXED WITH A TYROSINE-PHOSPHORYLATED PEPTIDE FROM THE T-CELL RECEPTOR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | PHOSPHOPEPTIDE OF THE ZETA CHAIN OF T CELL RECEPTOR, SHC | Authors: | Zhou, M.-M, Meadows, R.P, Logan, T.M, Yoon, H.S, Wade, W.R, Ravichandran, K.S, Burakoff, S.J, Feisk, S.W. | Deposit date: | 1996-03-27 | Release date: | 1997-05-15 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | Solution structure of the Shc SH2 domain complexed with a tyrosine-phosphorylated peptide from the T-cell receptor. Proc.Natl.Acad.Sci.USA, 92, 1995
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2QF6
| HSP90 complexed with A56322 | Descriptor: | 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE, Heat shock protein HSP 90-alpha | Authors: | Park, C.H. | Deposit date: | 2007-06-26 | Release date: | 2008-07-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies. Chem.Biol.Drug Des., 70, 2007
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2QG2
| HSP90 complexed with A917985 | Descriptor: | 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE, Heat shock protein HSP 90-alpha | Authors: | Park, C.H. | Deposit date: | 2007-06-28 | Release date: | 2008-07-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies. Chem.Biol.Drug Des., 70, 2007
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2QG0
| HSP90 complexed with A943037 | Descriptor: | Heat shock protein HSP 90-alpha, N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE | Authors: | Park, C.H. | Deposit date: | 2007-06-28 | Release date: | 2008-07-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies. Chem.Biol.Drug Des., 70, 2007
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2QFO
| HSP90 complexed with A143571 and A516383 | Descriptor: | (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one, 4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE, Heat shock protein HSP 90-alpha | Authors: | Park, C.H. | Deposit date: | 2007-06-27 | Release date: | 2008-07-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies. CHEM.BIOL.DRUG DES., 70, 2007
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5FC4
| Mcl-1 complexed with small molecule inhibitor | Descriptor: | 2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol, 6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Zhao, B. | Deposit date: | 2015-12-14 | Release date: | 2016-03-02 | Last modified: | 2023-09-27 | 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
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5FDR
| Mcl-1 complexed with small molecule inhibitor | Descriptor: | 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, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Zhao, B. | Deposit date: | 2015-12-16 | Release date: | 2016-03-02 | Last modified: | 2023-09-27 | 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
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5FDO
| Mcl-1 complexed with small molecule inhibitor | Descriptor: | 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Zhao, B. | Deposit date: | 2015-12-16 | Release date: | 2016-03-02 | Last modified: | 2023-09-27 | 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
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1Q1M
| A Highly Efficient Approach to a Selective and Cell Active PTP1B inhibitors | Descriptor: | 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Liu, G, Xin, Z, Pei, Z, Hajduk, P.J, Abad-Zapatero, C, Hutchins, C.W, Zhao, H, Lubben, T.H, Ballaron, S.J, Haasch, D.L, Kaszubska, W, Rondinone, C.M, Trevillyan, J.M, Jirousek, M.R. | Deposit date: | 2003-07-22 | Release date: | 2003-09-16 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Fragment screening and assembly: a highly efficient approach to a selective and cell active protein tyrosine phosphatase 1B inhibitor. J.Med.Chem., 46, 2003
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