6T29
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![BU of 6t29 by Molmil](/molmil-images/mine/6t29) | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 18 (CS587) | Descriptor: | 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ... | Authors: | Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-10-08 | Release date: | 2019-11-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.484 Å) | Cite: | Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model. J.Med.Chem., 63, 2020
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5G1C
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![BU of 5g1c by Molmil](/molmil-images/mine/5g1c) | Structure of HDAC like protein from Bordetella Alcaligenes bound the photoswitchable pyrazole Inhibitor CEW395 | Descriptor: | (2E)-N-hydroxy-3-{4-[(E)-(1,3,5-trimethyl-1H-pyrazol-4-yl)diazenyl]phenyl}prop-2-enamide, DI(HYDROXYETHYL)ETHER, HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, ... | Authors: | Kraemer, A, Meyer-Almes, F.J, Yildiz, O. | Deposit date: | 2016-03-24 | Release date: | 2016-11-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Toward Photopharmacological Antimicrobial Chemotherapy Using Photoswitchable Amidohydrolase Inhibitors. ACS Infect Dis, 3, 2017
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8BB5
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![BU of 8bb5 by Molmil](/molmil-images/mine/8bb5) | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with Aryl linker | Descriptor: | 1,2-ETHANEDIOL, Elongin-B, Elongin-C, ... | Authors: | Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-10-12 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization. Cell Chem Biol, 30, 2023
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8BB4
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![BU of 8bb4 by Molmil](/molmil-images/mine/8bb4) | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with C3 linker | Descriptor: | Elongin-B, Elongin-C, WD repeat-containing protein 5, ... | Authors: | Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-10-12 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization. Cell Chem Biol, 30, 2023
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5G1A
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![BU of 5g1a by Molmil](/molmil-images/mine/5g1a) | Bordetella Alcaligenes HDAH bound to PFSAHA | Descriptor: | 2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-~{N}-oxidanyl-~{N}'-phenyl-octanediamide, DI(HYDROXYETHYL)ETHER, HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, ... | Authors: | Kraemer, A, Meyer-Almes, F.J, Yildiz, O. | Deposit date: | 2016-03-24 | Release date: | 2017-04-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | The thermodynamic signature of ligand binding to histone deacetylase-like amidohydrolases is most sensitive to the flexibility in the L2-loop lining the active site pocket. Biochim. Biophys. Acta, 1861, 2017
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5G1B
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![BU of 5g1b by Molmil](/molmil-images/mine/5g1b) | Bordetella Alcaligenes HDAH native | Descriptor: | DI(HYDROXYETHYL)ETHER, HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, PENTAETHYLENE GLYCOL, ... | Authors: | Kraemer, A, Meyer-Almes, F.J, Yildiz, O. | Deposit date: | 2016-03-24 | Release date: | 2017-04-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The thermodynamic signature of ligand binding to histone deacetylase-like amidohydrolases is most sensitive to the flexibility in the L2-loop lining the active site pocket. Biochim. Biophys. Acta, 1861, 2017
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5G17
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![BU of 5g17 by Molmil](/molmil-images/mine/5g17) | Bordetella Alcaligenes HDAH (T101A) bound to 9,9,9-trifluoro-8,8- dihydroxy-N-phenylnonanamide. | Descriptor: | 9,9,9-tris(fluoranyl)-8,8-bis(oxidanyl)-~{N}-phenyl-nonanamide, HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, POTASSIUM ION, ... | Authors: | Kraemer, A, Meyer-Almes, F.J, Yildiz, O. | Deposit date: | 2016-03-23 | Release date: | 2017-04-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | The thermodynamic signature of ligand binding to histone deacetylase-like amidohydrolases is most sensitive to the flexibility in the L2-loop lining the active site pocket. Biochim. Biophys. Acta, 1861, 2017
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6Z83
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![BU of 6z83 by Molmil](/molmil-images/mine/6z83) | CK2 alpha bound to chemical probe SGC-CK2-1 | Descriptor: | Casein kinase II subunit alpha, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | Authors: | Kraemer, A, Wells, C, Drewry, D.H, Pickett, J.E, Axtman, A.D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-06-02 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.171 Å) | Cite: | Development of a potent and selective chemical probe for the pleiotropic kinase CK2. Cell Chem Biol, 28, 2021
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6Z84
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![BU of 6z84 by Molmil](/molmil-images/mine/6z84) | CK2 alpha bound to chemical probe SGC-CK2-1 derivative | Descriptor: | Casein kinase II subunit alpha, SULFATE ION, ~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide | Authors: | Kraemer, A, Wells, C, Drewry, D.H, Pickett, J.E, Axtman, A.D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-06-02 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Development of a potent and selective chemical probe for the pleiotropic kinase CK2. Cell Chem Biol, 28, 2021
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1HI6
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![BU of 1hi6 by Molmil](/molmil-images/mine/1hi6) | ANTI-P24 (HIV-1) FAB FRAGMENT CB41 COMPLEXED WITH A PEPTIDE | Descriptor: | IGG2A KAPPA ANTIBODY CB41 (HEAVY CHAIN), IGG2A KAPPA ANTIBODY CB41 (LIGHT CHAIN), PEPTIDE 5 | Authors: | Hahn, M, Wessner, H, Schneider-Mergener, J, Hohne, W. | Deposit date: | 2001-01-02 | Release date: | 2001-02-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Crystallographic Analysis of Anti-P24 (HIV-1) Monoclonal Antibody Cross-Reactivity and Polyspecificity Cell(Cambridge,Mass.), 91, 1997
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8BBH
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![BU of 8bbh by Molmil](/molmil-images/mine/8bbh) | |
7ZKX
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![BU of 7zkx by Molmil](/molmil-images/mine/7zkx) | SRPK2 IN COMPLEX WITH INHIBITOR | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide, ... | Authors: | Graedler, U. | Deposit date: | 2022-04-13 | Release date: | 2023-02-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core. J.Med.Chem., 66, 2023
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7ZKS
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![BU of 7zks by Molmil](/molmil-images/mine/7zks) | SRPK1 IN COMPLEX WITH INHIBITOR | Descriptor: | CHLORIDE ION, N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide, SRSF protein kinase 1 | Authors: | Graedler, U. | Deposit date: | 2022-04-13 | Release date: | 2023-02-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core. J.Med.Chem., 66, 2023
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6Y4U
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![BU of 6y4u by Molmil](/molmil-images/mine/6y4u) | Crystal structure of p38 in complex with SR65 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y4T
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![BU of 6y4t by Molmil](/molmil-images/mine/6y4t) | Crystal structure of p38 in complex with SR63. | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y4X
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![BU of 6y4x by Molmil](/molmil-images/mine/6y4x) | Crystal structure of p38 in complex with SR72 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y4V
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![BU of 6y4v by Molmil](/molmil-images/mine/6y4v) | Crystal structure of p38 in complex with SR68 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6YK7
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![BU of 6yk7 by Molmil](/molmil-images/mine/6yk7) | Crystal structure of p38 in complex with SR43 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-05 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y4W
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![BU of 6y4w by Molmil](/molmil-images/mine/6y4w) | Crystal structure of p38 in complex with SR69 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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7U98
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![BU of 7u98 by Molmil](/molmil-images/mine/7u98) | EGFR(T790M/V948R) in complex with a macrocyclic inhibitor | Descriptor: | 19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine, Epidermal growth factor receptor | Authors: | Beyett, T.S, Eck, M.J. | Deposit date: | 2022-03-10 | Release date: | 2022-11-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.42 Å) | Cite: | Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19. J.Med.Chem., 65, 2022
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7U9A
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![BU of 7u9a by Molmil](/molmil-images/mine/7u9a) | EGFR in complex with a macrocyclic inhibitor | Descriptor: | 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol, CITRATE ANION, Epidermal growth factor receptor | Authors: | Beyett, T.S, Eck, M.J. | Deposit date: | 2022-03-10 | Release date: | 2022-11-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19. J.Med.Chem., 65, 2022
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7U99
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![BU of 7u99 by Molmil](/molmil-images/mine/7u99) | EGFR kinase in complex with a macrocyclic inhibitor | Descriptor: | 19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine, CITRATE ANION, Epidermal growth factor receptor | Authors: | Beyett, T.S, Eck, M.J. | Deposit date: | 2022-03-10 | Release date: | 2022-11-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19. J.Med.Chem., 65, 2022
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6YJC
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![BU of 6yjc by Molmil](/molmil-images/mine/6yjc) | Crystal structure of p38alpha in complex with SR154 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Joerger, A.C, Schroeder, M, Roehm, S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-02 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.74100935 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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8QWK
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![BU of 8qwk by Molmil](/molmil-images/mine/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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8QWL
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![BU of 8qwl by Molmil](/molmil-images/mine/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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