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6Z1T
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BU of 6z1t by Molmil
MAP3K14 (NIK) in complex with 4S/3694
Descriptor: 4S/3694, Mitogen-activated protein kinase kinase kinase 14
Authors:Jacoby, E, van Vlijmen, H, Querolle, O, Stansfield, I, Meerpoel, L, Versele, M, Hynd, G, Attar, R.
Deposit date:2020-05-14
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:FEP+ calculations predict a stereochemical SAR switch for first-in-class indoline NIK inhibitors for multiple myeloma
Future Drug Discov, 2, 2020
6Z1Q
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BU of 6z1q by Molmil
MAP3K14 (NIK) in complex with DesF-3R/4076
Descriptor: DesF-3R/4076, Mitogen-activated protein kinase kinase kinase 14
Authors:Jacoby, E, van Vlijmen, H, Querolle, O, Stansfield, I, Meerpoel, L, Versele, M, Hynd, G, Attar, R.
Deposit date:2020-05-14
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:FEP+ calculations predict a stereochemical SAR switch for first-in-class indoline NIK inhibitors for multiple myeloma
Future Drug Discov, 2, 2020
2FQ3
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BU of 2fq3 by Molmil
Structure and function of the SWIRM domain, a conserved protein module found in chromatin regulatory complexes
Descriptor: Transcription regulatory protein SWI3
Authors:Da, G, Lenkart, J, Zhao, K, Shiekhattar, R, Cairns, B.R, Marmorstein, R.
Deposit date:2006-01-17
Release date:2006-02-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structure and function of the SWIRM domain, a conserved protein module found in chromatin regulatory complexes
Proc.Natl.Acad.Sci.Usa, 103, 2006
8DHH
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BU of 8dhh by Molmil
DHODH IN COMPLEX WITH LIGAND 29
Descriptor: (6M)-N-(3-chloro-2-methoxy-5-methylpyridin-4-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ...
Authors:Shaffer, P.L.
Deposit date:2022-06-27
Release date:2022-08-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.
J.Med.Chem., 65, 2022
8DHG
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BU of 8dhg by Molmil
DHODH IN COMPLEX WITH LIGAND 19
Descriptor: (6M)-N-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ...
Authors:Shaffer, P.L.
Deposit date:2022-06-27
Release date:2022-08-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.
J.Med.Chem., 65, 2022
8DHF
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BU of 8dhf by Molmil
DHODH IN COMPLEX WITH LIGAND 11
Descriptor: (6M)-N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ...
Authors:Shaffer, P.L.
Deposit date:2022-06-27
Release date:2022-08-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.
J.Med.Chem., 65, 2022
3I81
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BU of 3i81 by Molmil
Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with BMS-754807 [1-(4-((5-cyclopropyl-1H-pyrazol-3-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)-N-(6-fluoro-3-pyridinyl)-2-methyl-L-prolinamide]
Descriptor: 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-proli namide, Insulin-like growth factor 1 receptor
Authors:Sack, J.S.
Deposit date:2009-07-09
Release date:2009-12-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of a 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitor (BMS-754807) of insulin-like growth factor receptor (IGF-1R) kinase in clinical development.
J.Med.Chem., 52, 2009
8SVY
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BU of 8svy by Molmil
MBP-Mcl1 in complex with ligand 10
Descriptor: (15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid, 1,2-ETHANEDIOL, GLYCEROL, ...
Authors:Miller, B.R, Shaffer, P.
Deposit date:2023-05-17
Release date:2023-08-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Macrocyclic Carbon-Linked Pyrazoles As Novel Inhibitors of MCL-1.
Acs Med.Chem.Lett., 14, 2023
2OJ9
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BU of 2oj9 by Molmil
Structure of IGF-1R kinase domain complexed with a benzimidazole inhibitor
Descriptor: 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE, Insulin-like growth factor 1 receptor precursor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD221 antigen)
Authors:Sack, J.S, Jacobson, B.L.
Deposit date:2007-01-12
Release date:2007-05-01
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and initial SAR of 3-(1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-ones as inhibitors of insulin-like growth factor 1-receptor (IGF-1R).
Bioorg.Med.Chem.Lett., 17, 2007
8VHM
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BU of 8vhm by Molmil
Structure of DHODH in Complex with Fragment 2
Descriptor: ACETATE ION, CHLORIDE ION, Dihydroorotate dehydrogenase (quinone), ...
Authors:Shaffer, P.L.
Deposit date:2024-01-02
Release date:2024-04-03
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors.
Acs Med.Chem.Lett., 15, 2024
8VHL
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BU of 8vhl by Molmil
Structure of DHODH in Complex with Ligand 17
Descriptor: ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
Authors:Shaffer, P.L.
Deposit date:2024-01-02
Release date:2024-04-03
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors.
Acs Med.Chem.Lett., 15, 2024
7LWE
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BU of 7lwe by Molmil
Crystal structure of the BCL6 BTB domain in complex with OICR-7629
Descriptor: ACETATE ION, B-cell lymphoma 6 protein, CHLORIDE ION, ...
Authors:Kuntz, D.A, Prive, G.G.
Deposit date:2021-03-01
Release date:2022-03-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
7LWG
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BU of 7lwg by Molmil
Crystal structure of the BCL6 BTB domain in complex with OICR-12694
Descriptor: 5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide, B-cell lymphoma 6 protein, GLYCEROL, ...
Authors:Kuntz, D.A, Prive, G.G.
Deposit date:2021-03-01
Release date:2022-03-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
7LWF
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BU of 7lwf by Molmil
Crystal structure of the BCL6 BTB domain in complex with OICR-9320
Descriptor: B-cell lymphoma 6 protein, GLYCEROL, N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
Authors:Kuntz, D.A, Prive, G.G.
Deposit date:2021-03-01
Release date:2022-03-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
7LZS
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BU of 7lzs by Molmil
Crystal structure of the BCL6 BTB domain in complex with OICR-11029
Descriptor: 3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide, B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, ...
Authors:Kuntz, D.A, Prive, G.G.
Deposit date:2021-03-10
Release date:2022-03-16
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
7LZQ
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BU of 7lzq by Molmil
Crystal structure of the BCL6 BTB domain in complex with OICR-4425
Descriptor: B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide
Authors:Kuntz, D.A, Prive, G.G.
Deposit date:2021-03-10
Release date:2022-08-17
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
9BKM
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BU of 9bkm by Molmil
DHODH in complex with Ligand 10
Descriptor: (2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ...
Authors:Shaffer, P.L.
Deposit date:2024-04-29
Release date:2024-07-03
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 67, 2024
9BKN
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BU of 9bkn by Molmil
DHODH in complex with Ligand 16
Descriptor: (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ...
Authors:Shaffer, P.L.
Deposit date:2024-04-29
Release date:2024-07-03
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 67, 2024
9BKO
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BU of 9bko by Molmil
DHODH in complex with Ligand 26
Descriptor: (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]isoquinolin-1(2H)-one, ACETATE ION, CHLORIDE ION, ...
Authors:Shaffer, P.L.
Deposit date:2024-04-29
Release date:2024-07-03
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Discovery of JNJ-74856665: A Novel Isoquinolinone DHODH Inhibitor for the Treatment of AML.
J.Med.Chem., 67, 2024
3BY4
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BU of 3by4 by Molmil
Structure of Ovarian Tumor (OTU) domain in complex with Ubiquitin
Descriptor: 3-AMINOPROPANE, Ubiquitin, Ubiquitin thioesterase OTU1
Authors:Messick, T.E, Marmorstein, R.
Deposit date:2008-01-15
Release date:2008-02-19
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structural basis for ubiquitin recognition by the Otu1 ovarian tumor domain protein
J.Biol.Chem., 283, 2008
3C0R
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BU of 3c0r by Molmil
Structure of Ovarian Tumor (OTU) domain in complex with Ubiquitin
Descriptor: 3-AMINOPROPANE, Ubiquitin, Ubiquitin thioesterase OTU1
Authors:Messick, T.E, Marmorstein, R.
Deposit date:2008-01-21
Release date:2008-02-19
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.315 Å)
Cite:Structural basis for ubiquitin recognition by the Otu1 ovarian tumor domain protein
J.Biol.Chem., 283, 2008
5B73
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BU of 5b73 by Molmil
Crystal structure of human ZMYND8 PHD-Bromo-PWWP domain
Descriptor: Protein kinase C-binding protein 1, ZINC ION
Authors:Li, H, Li, Y, Zheng, X.
Deposit date:2016-06-03
Release date:2016-11-02
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:ZMYND8 Reads the Dual Histone Mark H3K4me1-H3K14ac to Antagonize the Expression of Metastasis-Linked Genes
Mol.Cell, 63, 2016

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