8BI9
 
 | | Structure of a cyclic beta-hairpin peptide derived from neuronal nitric oxide synthase (T112W/T116E variant) | | Descriptor: | Nitric oxide synthase, brain, TERTIARY-BUTYL ALCOHOL | | Authors: | Balboa, J.R, Ostergaard, S, Stromgaard, K, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-11-01 | | Release date: | 2022-12-21 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Development of a Potent Cyclic Peptide Inhibitor of the nNOS/PSD-95 Interaction.
J.Med.Chem., 66, 2023
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8BZJ
 | | Human MST3 (STK24) kinase in complex with inhibitor MRLW5 | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-12-14 | | Release date: | 2023-01-18 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
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8BZI
 | | Human MST3 (STK24) kinase in complex with inhibitor MR39 | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-12-14 | | Release date: | 2023-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily.
Eur.J.Med.Chem., 254, 2023
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8P9G
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB390 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[(~{E})-(6-methyl-7-oxidanyl-1~{H}-indol-4-yl)diazenyl]benzamide | | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-06 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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8P9I
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB462 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide | | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-06 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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8P9H
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB437 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-2-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)quinoline-6-carboxamide | | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-06 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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8P9K
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB503 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide | | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-06 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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8P9J
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB500 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide | | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-06 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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8P9F
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB161 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[2-(2-azanyl-5-methyl-4-oxidanyl-phenyl)hydrazinyl]benzamide | | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-06 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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8P9L
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB512 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide | | Authors: | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-06-06 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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8RCI
 | | Human p53 DNA-binding domain bound to DARPin C10 | | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, DARPin C10, ... | | Authors: | Balourdas, D.I, Muenick, P, Strubel, A, Knapp, S, Dotsch, V, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-12-06 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Human p53 DNA-binding domain bound to DARPin C10
to be published
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8QWM
 | | Structure of p53 cancer mutant Y205C | | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, L(+)-TARTARIC ACID, ... | | Authors: | Balourdas, D.I, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-10-19 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators.
Cell Death Dis, 15, 2024
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8QWN
 | | Structure of p53 cancer mutant Y220C (hexagonal crystal form) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Cellular tumor antigen p53, ... | | Authors: | Balourdas, D.I, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-10-19 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators.
Cell Death Dis, 15, 2024
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8QWL
 | | Structure of p53 cancer mutant Y163C | | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, MALONATE ION, ... | | Authors: | Balourdas, D.I, Markl, A.M, Kraemer, A, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-10-19 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators.
Cell Death Dis, 15, 2024
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8QWK
 | | Structure of p53 cancer mutant Y126C | | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, ZINC ION | | Authors: | Markl, A.M, Balourdas, D.I, Kraemer, A, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-10-19 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators.
Cell Death Dis, 15, 2024
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8QWP
 | | Structure of p53 cancer mutant Y236C | | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, L(+)-TARTARIC ACID, ... | | Authors: | Balourdas, D.I, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-10-19 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators.
Cell Death Dis, 15, 2024
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8QWO
 | | Structure of p53 cancer mutant Y234C | | Descriptor: | Cellular tumor antigen p53, GLYCEROL, ZINC ION | | Authors: | Balourdas, D.I, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-10-19 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators.
Cell Death Dis, 15, 2024
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8QLS
 | | Human MST3 (STK24) kinase in complex with inhibitor MR26 | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-09-20 | | Release date: | 2023-11-08 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
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8QLT
 | | Human MST3 (STK24) kinase in complex with inhibitor MR30 | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-09-20 | | Release date: | 2023-11-08 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
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8QLR
 | | Human MST3 (STK24) kinase in complex with inhibitor MR24 | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-09-20 | | Release date: | 2023-11-08 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
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8QLQ
 | | Human MST3 (STK24) kinase in complex with macrocyclic inhibitor JA310 | | Descriptor: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase 24, macrocyclic inhibitor | | Authors: | Balourdas, D.I, Amrhein, J.A, Hanke, T, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-09-20 | | Release date: | 2023-11-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Synthesis of Pyrazole-Based Macrocycles Leads to a Highly Selective Inhibitor for MST3.
J.Med.Chem., 67, 2024
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7BCM
 | | The DDR1 Kinase Domain Bound To SR302 | | Descriptor: | Epithelial discoidin domain-containing receptor 1, ~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide | | Authors: | Mathea, S, Chatterjee, D, Preuss, F, Roehm, S, Joerger, A, Knapp, S. | | Deposit date: | 2020-12-20 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
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7BDO
 | | MAPK14 bound with SR302 | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide | | Authors: | Schroeder, M, Roehm, S, Joerger, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-22 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
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7BDQ
 | | MAPK14 bound with SR300 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 14, ... | | Authors: | Schroeder, M, Roehm, S, Joerger, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-22 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
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2X0W
 | | STRUCTURE OF THE P53 CORE DOMAIN MUTANT Y220C BOUND TO 5,6-dimethoxy- 2-methylbenzothiazole | | Descriptor: | 5,6-DIMETHOXY-2-METHYL-1,3-BENZOTHIAZOLE, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Kaar, J.L, Basse, N, Joerger, A.C, Fersht, A.R. | | Deposit date: | 2009-12-17 | | Release date: | 2010-01-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Toward the Rational Design of P53-Stabilizing Drugs: Probing the Surface of the Oncogenic Y220C Mutant.
Chem.Biol., 17, 2010
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