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1CYA
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BU of 1cya by Molmil
NMR STUDIES OF (U-13C)CYCLOSPORIN A BOUND TO CYCLOPHILIN: BOUND CONFORMATION AND PORTIONS OF CYCLOSPORIN INVOLVED IN BINDING
Descriptor: CYCLOSPORIN A
Authors:Fesik, S.W.
Deposit date:1992-02-24
Release date:1994-01-31
Last modified:2024-06-05
Method:SOLUTION NMR
Cite:NMR Studies of [U-13C]Cyclosporin a Bound to Cyclophilin: Bound Conformation and Portions of Cyclosporin Involved in Binding.
Biochemistry, 30, 1991
1CYB
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BU of 1cyb by Molmil
NMR STUDIES OF (U-13C)CYCLOSPORIN A BOUND TO CYCLOPHILIN: BOUND CONFORMATION AND PORTIONS OF CYCLOSPORIN INVOLVED IN BINDING
Descriptor: CYCLOSPORIN A
Authors:Fesik, S.W.
Deposit date:1992-02-24
Release date:1994-01-31
Last modified:2024-06-05
Method:SOLUTION NMR
Cite:NMR Studies of [U-13C]Cyclosporin a Bound to Cyclophilin: Bound Conformation and Portions of Cyclosporin Involved in Binding.
Biochemistry, 30, 1991
8UJY
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BU of 8ujy by Molmil
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
9BRW
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BU of 9brw by Molmil
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:2024-10-16
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
9BRV
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BU of 9brv by Molmil
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
9BRX
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BU of 9brx by Molmil
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
9BCG
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BU of 9bcg by Molmil
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
4TYL
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BU of 4tyl by Molmil
Fragment-Based Screening of the Bromodomain of ATAD2
Descriptor: 5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one, ATPase family AAA domain-containing protein 2, CHLORIDE ION, ...
Authors:Harner, M.J, Chauder, B.A, Phan, J, Fesik, S.W.
Deposit date:2014-07-08
Release date:2014-10-29
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Fragment-Based Screening of the Bromodomain of ATAD2.
J.Med.Chem., 57, 2014
4TZ2
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BU of 4tz2 by Molmil
Fragment-Based Screening of the Bromodomain of ATAD2
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline, ATPase family AAA domain-containing protein 2, ...
Authors:Harner, M.J, Chauder, B.A, Phan, J, Fesik, S.W.
Deposit date:2014-07-09
Release date:2014-10-29
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Fragment-Based Screening of the Bromodomain of ATAD2.
J.Med.Chem., 57, 2014
8E9F
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BU of 8e9f by Molmil
WD repeat-containing protein 5 complexed with 4-(7-((1H-imidazol-1-yl)methyl)-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl)-6-ethyl-N-methylquinoline-8-carboxamide (compound 10)
Descriptor: 6-ethyl-4-[(5P)-7-[(1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl]-N-methylquinoline-8-carboxamide, BENZAMIDINE, WD repeat-containing protein 5
Authors:Rietz, T.A, Fesik, S.W.
Deposit date:2022-08-26
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-based discovery of potent WD repeat domain 5 inhibitors that demonstrate efficacy and safety in preclinical animal models.
Proc.Natl.Acad.Sci.USA, 120, 2023
4Y7R
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BU of 4y7r by Molmil
Crystal structure of WDR5 in complex with MYC MbIIIb peptide
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MYC MbIIIb peptide, ...
Authors:Sun, Q, Phan, J, Olejniczak, E.T, Thomas, L.R, Fesik, S.W, Tansey, W.P.
Deposit date:2015-02-16
Release date:2015-04-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.898 Å)
Cite:Interaction with WDR5 Promotes Target Gene Recognition and Tumorigenesis by MYC.
Mol.Cell, 58, 2015
1URK
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BU of 1urk by Molmil
SOLUTION STRUCTURE OF THE AMINO TERMINAL FRAGMENT OF UROKINASE-TYPE PLASMINOGEN ACTIVATOR
Descriptor: PLASMINOGEN ACTIVATOR, alpha-L-fucopyranose
Authors:Hansen, A.P, Petros, A.M, Meadows, R.P, Nettesheim, D.G, Mazar, A.P, Olejniczak, E.T, Xu, R.X, Pederson, T.M, Henkin, J, Fesik, S.W.
Deposit date:1994-01-10
Release date:1995-05-08
Last modified:2024-10-23
Method:SOLUTION NMR
Cite:Solution structure of the amino-terminal fragment of urokinase-type plasminogen activator.
Biochemistry, 33, 1994
9BVE
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BU of 9bve by Molmil
Identification of multiple ligand hotspots on SOS2, compound 9
Descriptor: N-(1H-indol-5-yl)-4-[4-(propan-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine, Son of sevenless homolog 2
Authors:Phan, J, Fesik, S.W.
Deposit date:2024-05-20
Release date:2025-02-05
Last modified:2025-02-26
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of Small Molecules that Bind to Son of Sevenless 2 (SOS2).
J.Med.Chem., 68, 2025
9BVI
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BU of 9bvi by Molmil
Identification of multiple ligand hotspots on SOS2, compound 2
Descriptor: 4-{[4-(4-methylpiperazin-1-yl)quinazolin-2-yl]amino}phenol, Son of sevenless homolog 2
Authors:Phan, J, Fesik, S.W.
Deposit date:2024-05-20
Release date:2025-02-05
Last modified:2025-02-26
Method:X-RAY DIFFRACTION (1.787 Å)
Cite:Discovery of Small Molecules that Bind to Son of Sevenless 2 (SOS2).
J.Med.Chem., 68, 2025
9BVF
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BU of 9bvf by Molmil
Identification of multiple ligand hotspots on SOS2, compound 6
Descriptor: 4-({4-[(3S)-3-methyl-1,4-diazepan-1-yl]quinazolin-2-yl}amino)phenol, DIMETHYL SULFOXIDE, SULFATE ION, ...
Authors:Phan, J, Fesik, S.W.
Deposit date:2024-05-20
Release date:2025-02-05
Last modified:2025-02-26
Method:X-RAY DIFFRACTION (1.822 Å)
Cite:Discovery of Small Molecules that Bind to Son of Sevenless 2 (SOS2).
J.Med.Chem., 68, 2025
1ONY
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BU of 1ony by Molmil
Oxalyl-Aryl-Amino Benzoic Acid inhibitors of PTP1B, compound 17
Descriptor: 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Liu, G, Szczepankiewicz, B.G, Pei, Z, Janowich, D.A, Xin, Z, Hadjuk, P.J, Abad-Zapatero, C, Liang, H, Hutchins, C.W, Fesik, S.W, Ballaron, S.J, Stashko, M.A, Lubben, T, Mika, A.K, Zinker, B.A, Trevillyan, J.M, Jirousek, M.R.
Deposit date:2003-03-02
Release date:2003-05-20
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery and Structure-Activity Relationship of Oxalylarylaminobenzoic Acids as Inhibitors of Protein Tyrosine Phosphatase 1B
J.Med.Chem., 46, 2003
1ONZ
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BU of 1onz by Molmil
Oxalyl-aryl-Amino Benzoic acid Inhibitors of PTP1B, compound 8b
Descriptor: 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Liu, G, Szczepankiewicz, B.G, Pei, Z, Janowich, D.A, Xin, Z, Hadjuk, P.J, Abad-Zapatero, C, Liang, H, Hutchins, C.W, Fesik, S.W, Ballaron, S.J, Stashko, M.A, Lubben, T, Mika, A.K, Zinker, B.A, Trevillyan, J.M, Jirousek, M.R.
Deposit date:2003-03-02
Release date:2003-05-20
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery and Structure-Activity Relationship of Oxalylarylaminobenzoic Acids as Inhibitors of Protein Tyrosine Phosphatase 1B
J.Med.Chem., 46, 2003
1MAZ
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BU of 1maz by Molmil
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
1BVH
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BU of 1bvh by Molmil
SOLUTION STRUCTURE OF A LOW MOLECULAR WEIGHT PROTEIN TYROSINE PHOSPHATASE
Descriptor: ACID PHOSPHATASE
Authors:Logan, T.M, Zhou, M.-M, Nettesheim, D.G, Meadows, R.P, Van Etten, R.L, Fesik, S.W.
Deposit date:1994-05-03
Release date:1994-07-31
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Solution structure of a low molecular weight protein tyrosine phosphatase.
Biochemistry, 33, 1994
1LXL
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BU of 1lxl by Molmil
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
1FLI
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BU of 1fli by Molmil
DNA-BINDING DOMAIN OF FLI-1
Descriptor: FLI-1
Authors:Liang, H, Mao, X, Olejniczak, E.T, Nettesheim, D.G, Yu, L, Meadows, R.P, Thompson, C.B, Fesik, S.W.
Deposit date:1994-09-15
Release date:1995-09-15
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Solution structure of the ets domain of Fli-1 when bound to DNA.
Nat.Struct.Biol., 1, 1994
2O21
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BU of 2o21 by Molmil
Solution structure of the anti-apoptotic protein Bcl-2 in complex 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:Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W.
Deposit date:2006-11-29
Release date:2007-02-27
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
2O2F
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BU of 2o2f by Molmil
Solution structure of the anti-apoptotic protein Bcl-2 in complex with an acyl-sulfonamide-based ligand
Descriptor: 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE, Apoptosis regulator Bcl-2
Authors:Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W.
Deposit date:2006-11-29
Release date:2007-02-27
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
2O22
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BU of 2o22 by Molmil
Solution structure of the anti-apoptotic protein Bcl-2 in complex with an acyl-sulfonamide-based ligand
Descriptor: Apoptosis regulator Bcl-2, N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide
Authors:Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W.
Deposit date:2006-11-29
Release date:2007-02-27
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
2O2M
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BU of 2o2m by Molmil
Solution structure of the anti-apoptotic protein Bcl-xL in complex with an acyl-sulfonamide-based ligand
Descriptor: 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE, Apoptosis regulator Bcl-X
Authors:Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W.
Deposit date:2006-11-30
Release date:2007-02-27
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007

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