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2FDP
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BU of 2fdp by Molmil
Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor
Descriptor: Beta-secretase 1, N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE
Authors:Yang, W, Lu, W, Lu, Y, Zhong, M, Sun, J, Thomas, A.E, Wilkinson, J.M, Fucini, R.V, Lam, M, Randal, M, Shi, X.P, Jacobs, J.W, McDowell, R.S, Gordon, E.M, Ballinger, M.D.
Deposit date:2005-12-14
Release date:2006-01-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1.
J.Med.Chem., 49, 2006
1T49
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BU of 1t49 by Molmil
Allosteric Inhibition of Protein Tyrosine Phosphatase 1B
Descriptor: 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE, MAGNESIUM ION, Protein-tyrosine phosphatase, ...
Authors:Wiesmann, C, Barr, K.J, Kung, J, Zhu, J, Shen, W, Fahr, B.J, Zhong, M, Taylor, L, Randal, M, McDowell, R.S, Hansen, S.K.
Deposit date:2004-04-28
Release date:2004-07-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Allosteric inhibition of protein tyrosine phosphatase 1B.
Nat.Struct.Mol.Biol., 11, 2004
1T4J
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BU of 1t4j by Molmil
Allosteric Inhibition of Protein Tyrosine Phosphatase 1B
Descriptor: 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Wiesmann, C, Barr, K.J, Kung, J, Zhu, J, Shen, W, Fahr, B.J, Zhong, M, Taylor, L, Randal, M, McDowell, R.S, Hansen, S.K.
Deposit date:2004-04-29
Release date:2004-07-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Allosteric inhibition of protein tyrosine phosphatase 1B
Nat.Struct.Mol.Biol., 11, 2004
1T48
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BU of 1t48 by Molmil
Allosteric Inhibition of Protein Tyrosine Phosphatase 1B
Descriptor: 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Wiesmann, C, Barr, K.J, Kung, J, Zhu, J, Shen, W, Fahr, B.J, Zhong, M, Erlanson, D.A, Taylor, L, Randal, M, McDowell, R.S, Hansen, S.K.
Deposit date:2004-04-28
Release date:2004-07-20
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Allosteric inhibition of protein tyrosine phosphatase 1B
Nat.Struct.Mol.Biol., 11, 2004
8A6H
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BU of 8a6h by Molmil
Small molecule stabilizer (compound 7) for C-RAF and 14-3-3
Descriptor: 14-3-3 protein sigma, 3-[2-(dimethylamino)ethyldisulfanyl]-1-[4-oxidanyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one, CHLORIDE ION, ...
Authors:Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R.
Deposit date:2022-06-17
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
8A62
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BU of 8a62 by Molmil
Small molecule stabilizer (compound 2) for FOXO1 and 14-3-3
Descriptor: (3~{S})-1-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide, 14-3-3 protein sigma, Forkhead box protein O1, ...
Authors:Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R.
Deposit date:2022-06-16
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
8AFN
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BU of 8afn by Molmil
Small molecule stabilizer (compound 1) for ERalpha and 14-3-3
Descriptor: 1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide, 14-3-3 protein sigma, Estrogen receptor, ...
Authors:Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R.
Deposit date:2022-07-18
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
8A65
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BU of 8a65 by Molmil
Small molecule stabilizer (compound 3) for FOXO1 and 14-3-3
Descriptor: (3~{S})-1-[2-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide, 14-3-3 protein sigma, Forkhead box protein O1, ...
Authors:Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R.
Deposit date:2022-06-16
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
8A6F
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BU of 8a6f by Molmil
Small molecule stabilizer (compound 8) for C-RAF and 14-3-3
Descriptor: 1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one, 14-3-3 protein sigma, CHLORIDE ION, ...
Authors:Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R.
Deposit date:2022-06-17
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
8A68
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BU of 8a68 by Molmil
Small molecule stabilizer (compound 5) for C-RAF(pS259) and 14-3-3
Descriptor: 14-3-3 protein sigma, MAGNESIUM ION, RAF proto-oncogene serine/threonine-protein kinase, ...
Authors:Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R.
Deposit date:2022-06-16
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
5WHL
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BU of 5whl by Molmil
Kelch domain of human Keap1 bound to inhibitory small molecule fragment: hydroxyphenyl propionic acid
Descriptor: HYDROXYPHENYL PROPIONIC ACID, Kelch-like ECH-associated protein 1, SULFATE ION
Authors:Carolan, J.P, Lynch, A.J, Allen, K.N.
Deposit date:2017-07-17
Release date:2018-09-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Biochemistry, 59, 2020
5WIY
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BU of 5wiy by Molmil
Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione
Descriptor: 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione, Kelch-like ECH-associated protein 1, SULFATE ION
Authors:Carolan, J.P, Lynch, A.J, Allen, K.N.
Deposit date:2017-07-20
Release date:2018-09-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Biochemistry, 59, 2020
5WG1
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BU of 5wg1 by Molmil
Kelch domain of human Keap1 bound to mutant Nrf2 EAGE peptide
Descriptor: Kelch-like ECH-associated protein 1, Nrf2 EAGE mutant peptide, SULFATE ION
Authors:Carolan, J.P, Lynch, A.J, Allen, K.N.
Deposit date:2017-07-13
Release date:2018-09-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.021 Å)
Cite:Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Biochemistry, 59, 2020
5WFV
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BU of 5wfv by Molmil
Kelch domain of human Keap1 bound to Nrf2 ETGE peptide
Descriptor: Kelch-like ECH-associated protein 1, Nrf2 ETGE peptide, SULFATE ION
Authors:Carolan, J.P, Lynch, A.J, Allen, K.N.
Deposit date:2017-07-12
Release date:2018-09-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Biochemistry, 59, 2020
5WHO
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BU of 5who by Molmil
Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-oxo-4H-1-benzopyran-2-carboxylic acid
Descriptor: 4-oxo-4H-1-benzopyran-2-carboxylic acid, Kelch-like ECH-associated protein 1, SULFATE ION
Authors:Carolan, J.P, Lynch, A.J, Allen, K.N.
Deposit date:2017-07-17
Release date:2018-09-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Biochemistry, 59, 2020
5WFL
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BU of 5wfl by Molmil
Kelch domain of human Keap1 in open unliganded conformation
Descriptor: Kelch-like ECH-associated protein 1, SULFATE ION
Authors:Carolan, J.P, Lynch, A.J, Allen, K.N.
Deposit date:2017-07-12
Release date:2018-09-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Biochemistry, 59, 2020
7N4Q
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BU of 7n4q by Molmil
Bruton's tyrosine kinase in complex with compound 45
Descriptor: (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide, Tyrosine-protein kinase BTK
Authors:Metrick, C.M, Marcotte, D.J.
Deposit date:2021-06-04
Release date:2022-05-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
7N4S
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BU of 7n4s by Molmil
Bruton's tyrosine kinase in complex with compound 65
Descriptor: (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK
Authors:Metrick, C.M, Marcotte, D.J.
Deposit date:2021-06-04
Release date:2022-05-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
7N4R
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BU of 7n4r by Molmil
Bruton's tyrosine kinase in complex with compound 21
Descriptor: DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK
Authors:Metrick, C.M, Marcotte, D.J.
Deposit date:2021-06-04
Release date:2022-05-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
8G9P
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BU of 8g9p by Molmil
Tricomplex of RMC-4998, KRAS G12C, and CypA
Descriptor: (2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name), CHLORIDE ION, GTPase KRas, ...
Authors:Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K.
Deposit date:2023-02-21
Release date:2023-08-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Chemical remodeling of a cellular chaperone to target the active state of mutant KRAS.
Science, 381, 2023
8G9Q
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BU of 8g9q by Molmil
Tricomplex of Compound-1, KRAS G12C, and CypA
Descriptor: GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K.
Deposit date:2023-02-21
Release date:2023-08-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Chemical remodeling of a cellular chaperone to target the active state of mutant KRAS.
Science, 381, 2023
6PYD
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BU of 6pyd by Molmil
Structure of 3E9 antibody Fab bound to marinobufagenin
Descriptor: (3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide, 3E9 anti-marinobufagenin antibody Fab heavy chain, recloned with human IgG4 C region, ...
Authors:Franklin, M.C, Macdonald, L.E, McWhirter, J, Murphy, A.J.
Deposit date:2019-07-29
Release date:2019-12-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Kappa-on-Heavy (KoH) bodies are a distinct class of fully-human antibody-like therapeutic agents with antigen-binding properties.
Proc.Natl.Acad.Sci.USA, 117, 2020
6PYC
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BU of 6pyc by Molmil
Structure of kappa-on-heavy (KoH) antibody Fab bound to the cardiac hormone marinobufagenin
Descriptor: (3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide, KoH body Fab heavy chain, KoH body Fab light chain, ...
Authors:Franklin, M.C, Macdonald, L.E, McWhirter, J, Murphy, A.J.
Deposit date:2019-07-29
Release date:2019-12-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Kappa-on-Heavy (KoH) bodies are a distinct class of fully-human antibody-like therapeutic agents with antigen-binding properties.
Proc.Natl.Acad.Sci.USA, 117, 2020
8ADM
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BU of 8adm by Molmil
Ternary complex of 14-3-3 sigma, Usp8pS718 phosphopeptide and small molecule stabilizer
Descriptor: 1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide, 14-3-3 protein sigma, Ubiquitin carboxyl-terminal hydrolase 8
Authors:Centorrino, F, Ottmann, C.
Deposit date:2022-07-08
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
8AV0
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BU of 8av0 by Molmil
small molecule stabilizer (compound 1) for C-RAF pS259 and 14-3-3
Descriptor: 1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide, 14-3-3 protein sigma, CHLORIDE ION, ...
Authors:Visser, E.J, Sijbesma, E, Ottmann, C.
Deposit date:2022-08-26
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023

 

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