5DTR
| Crystal structure of Dot1L in complex with inhibitor CPD5 [N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine] | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine | Authors: | Scheufler, C, Be, C, Moebitz, H, Stauffer, F. | Deposit date: | 2015-09-18 | Release date: | 2016-06-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket. Acs Med.Chem.Lett., 7, 2016
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5BVN
| Fragment-based discovery of potent and selective DDR1/2 inhibitors | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | Deposit date: | 2015-06-05 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5CEI
| Crystal structure of CDK8:Cyclin C complex with compound 22 | Descriptor: | 1,2-ETHANEDIOL, 4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide, Cyclin-C, ... | Authors: | Kiefer, J.R, Schneider, E.V, Maskos, K, Koehler, M.F.T. | Deposit date: | 2015-07-06 | Release date: | 2016-02-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Development of a Potent, Specific CDK8 Kinase Inhibitor Which Phenocopies CDK8/19 Knockout Cells. Acs Med.Chem.Lett., 7, 2016
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5CF4
| CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE | Descriptor: | N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Sack, J.S. | Deposit date: | 2015-07-08 | Release date: | 2015-08-26 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5DRT
| Crystal structure of Dot1L in complex with inhibitor CPD2 [2-(2-(5-((2-chlorophenoxy)methyl)-1H-tetrazol-1-yl)acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide] | Descriptor: | 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | Deposit date: | 2015-09-16 | Release date: | 2016-06-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach. Acs Med.Chem.Lett., 7, 2016
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4BFR
| Discovery and Optimization of Pyrimidone Indoline Amide PI3Kbeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers | Descriptor: | 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC S SUBUNIT BETA ISOFORM | Authors: | Certal, V, Carry, J.C, Halley, F, Virone-Oddos, A, Thompson, F, Filoche-Romme, B, El-Ahmad, Y, Karlsson, A, Charrier, V, Delorme, C, Rak, A, Abecassis, P.Y, Amara, C, Vincent, L, Bonnevaux, H, Nicolas, J.P, Mathieu, M, Bertrand, T, Marquette, J.P, Michot, N, Benard, T, Perrin, M.A, Perron, S, Monget, S, Gruss-Leleu, F, Doerflinger, G, Guizani, H, Brollo, M, Delbarre, L, Bertin, L, Richepin, P, Loyau, V, Garcia-Echeverria, C, Lengauer, C, Schio, L. | Deposit date: | 2013-03-22 | Release date: | 2014-01-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Optimization of Pyrimidone Indoline Amide Pi3Kbeta Inhibitors for the Treatment of Phosphatase and Tensin Homologue (Pten)-Deficient Cancers. J.Med.Chem., 57, 2014
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4BDI
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide, CHLORIDE ION, ... | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4BGD
| Crystal structure of Brr2 in complex with the Jab1/MPN domain of Prp8 | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Nguyen, T.H.D, Li, J, Nagai, K. | Deposit date: | 2013-03-25 | Release date: | 2013-05-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural Basis of Brr2-Prp8 Interactions and Implications for U5 Snrnp Biogenesis and the Spliceosome Active Site Structure, 21, 2013
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4BK2
| Crystal structure of 3-hydroxybenzoate 6-hydroxylase uncovers lipid- assisted flavoprotein strategy for regioselective aromatic hydroxylation: Q301E mutant | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, PHOSPHATIDYLGLYCEROL-PHOSPHOGLYCEROL, PROBABLE SALICYLATE MONOOXYGENASE | Authors: | Orru, R, Montersino, S, Barendregt, A, Westphal, A.H, van Duijn, E, Mattevi, A, van Berkel, W.J.H. | Deposit date: | 2013-04-21 | Release date: | 2013-07-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Crystal Structure of 3-Hydroxybenzoate 6-Hydroxylase Uncovers Lipid-Assisted Flavoprotein Strategy for Regioselective Aromatic Hydroxylation J.Biol.Chem., 288, 2013
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4BKJ
| Crystal structure of the human DDR1 kinase domain in complex with imatinib | Descriptor: | 1,2-ETHANEDIOL, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, EPITHELIAL DISCOIDIN DOMAIN-CONTAINING RECEPTOR 1 | Authors: | Canning, P, Elkins, J.M, Goubin, S, Mahajan, P, Krojer, T, Vollmar, M, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | Deposit date: | 2013-04-25 | Release date: | 2013-05-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural Mechanisms Determining Inhibition of the Collagen Receptor Ddr1 by Selective and Multi-Targeted Type II Kinase Inhibitors J.Mol.Biol., 426, 2014
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2W99
| Crystal Structure of CDK4 in complex with a D-type cyclin | Descriptor: | CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1 | Authors: | Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H. | Deposit date: | 2009-01-22 | Release date: | 2009-03-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin. Proc.Natl.Acad.Sci.USA, 106, 2009
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3EQW
| A bimolecular anti-parallel-stranded Oxytricha nova telomeric quadruplex in complex with a 3,6-disubstituted acridine BSU-6042 in small unit cell | Descriptor: | 3,6-Bis{3-[(2R)-(2-ethylpiperidino)]propionamido}acridine, 5'-D(*DGP*DGP*DGP*DGP*DTP*DTP*DTP*DTP*DGP*DGP*DGP*DG)-3', POTASSIUM ION | Authors: | Campbell, N.H, Parkinson, G, Neidle, S. | Deposit date: | 2008-10-01 | Release date: | 2008-10-14 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Selectivity in Ligand Recognition of G-Quadruplex Loops. Biochemistry, 48, 2009
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4AVX
| Hepatocyte Growth Factor-Regulated Tyrosine Kinase Substrate (Hgs-Hrs) bound to an IP2 compound at 1.68 A Resolution | Descriptor: | 1,2-ETHANEDIOL, HEPATOCYTE GROWTH FACTOR-REGULATED TYROSINE KINASE SUBSTRATE, PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER, ... | Authors: | Williams, E, Canning, P, Shrestha, L, Krojer, T, Vollmar, M, Slowey, A, Conway, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bullock, A. | Deposit date: | 2012-05-30 | Release date: | 2012-06-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Crystal Structure of the Tandem Vhs and Fyve Domains of Hepatocyte Growth Factor-Regulated Tyrosine Kinase Substrate (Hgs-Hrs) Bound to an Ip2 Compound at 1.68 A Resolution To be Published
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4BJT
| Crystal structure of the Rap1 C-terminal domain (Rap1-RCT) in complex with the Rap1 binding module of Rif1 (Rif1-RBM) | Descriptor: | 1,2-ETHANEDIOL, DNA-BINDING PROTEIN RAP1, TELOMERE LENGTH REGULATOR PROTEIN RIF1 | Authors: | Shi, T, Bunker, R.D, Gut, H, Scrima, A, Thoma, N.H. | Deposit date: | 2013-04-19 | Release date: | 2013-06-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Rif1 and Rif2 Shape Telomere Funcation and Architecture Through Multivalent RAP1 Interactions Cell(Cambridge,Mass.), 153, 2013
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4BDJ
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine, CHECKPOINT KINASE 2, NITRATE ION | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | Deposit date: | 2012-10-05 | Release date: | 2013-06-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2. Plos One, 8, 2013
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4B99
| Crystal Structure of MAPK7 (ERK5) with inhibitor | Descriptor: | 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one, MITOGEN-ACTIVATED PROTEIN KINASE 7 | Authors: | Elkins, J.M, Wang, J, Vollmar, M, Mahajan, P, Savitsky, P, Deng, X, Gray, N.S, Pike, A.C.W, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A, Knapp, S. | Deposit date: | 2012-09-03 | Release date: | 2012-09-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | X-Ray Crystal Structure of Erk5 (Mapk7) in Complex with a Specific Inhibitor. J.Med.Chem., 56, 2013
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4BIK
| Structure of a disulfide locked mutant of Intermedilysin with human CD59 | Descriptor: | CD59 GLYCOPROTEIN, INTERMEDILYSIN | Authors: | Johnson, S, Brooks, N.J, Smith, R.A.G, Lea, S.M, Bubeck, D. | Deposit date: | 2013-04-10 | Release date: | 2013-05-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.494 Å) | Cite: | Structural Basis for Recognition of the Pore- Forming Toxin Intermedilysin by Human Complement Receptor Cd59 Cell Rep., 3, 2013
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4BK3
| Crystal structure of 3-hydroxybenzoate 6-hydroxylase uncovers lipid- assisted flavoprotein strategy for regioselective aromatic hydroxylation: Y105F mutant | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, PHOSPHATIDYLGLYCEROL-PHOSPHOGLYCEROL, ... | Authors: | Orru, R, Montersino, S, Barendregt, A, Westphal, A.H, van Duijn, E, Mattevi, A, van Berkel, W.J.H. | Deposit date: | 2013-04-21 | Release date: | 2013-07-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Crystal Structure of 3-Hydroxybenzoate 6-Hydroxylase Uncovers Lipid-Assisted Flavoprotein Strategy for Regioselective Aromatic Hydroxylation J.Biol.Chem., 288, 2013
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4BKN
| Human Dihydropyrimidinase-related protein 3 (DPYSL3) | Descriptor: | DIHYDROPYRIMIDINASE-RELATED PROTEIN 3 | Authors: | Mathea, S, Elkins, J.M, Alegre-Abarrategui, J, Shrestha, L, Burgess-Brown, N, Puranik, S, Coutandin, D, Bradley, A, Vollmar, M, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A, Knapp, S. | Deposit date: | 2013-04-26 | Release date: | 2013-05-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of Dpysl3 To be Published
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4BJ3
| Integrin alpha2 I domain E318W-collagen complex | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GFOGER PEPTIDE, ... | Authors: | Carafoli, F, Hamaia, S.W, Bihan, D, Hohenester, E, Farndale, R.W. | Deposit date: | 2013-04-16 | Release date: | 2013-11-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.042 Å) | Cite: | An Activating Mutation Reveals a Second Binding Mode of the Integrin Alpha2 I Domain to the Gfoger Motif in Collagens. Plos One, 8, 2013
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4BJ6
| Crystal structure Rif2 in complex with the C-terminal domain of Rap1 (Rap1-RCT) | Descriptor: | DNA-BINDING PROTEIN RAP1, RAP1-INTERACTING FACTOR 2, SULFATE ION | Authors: | Shi, T, Bunker, R.D, Gut, H, Scrima, A, Thoma, N.H. | Deposit date: | 2013-04-16 | Release date: | 2013-06-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.26 Å) | Cite: | Rif1 and Rif2 Shape Telomere Funcation and Architecture Through Multivalent RAP1 Interactions Cell(Cambridge,Mass.), 153, 2013
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2W96
| Crystal Structure of CDK4 in complex with a D-type cyclin | Descriptor: | CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1, GLYCEROL | Authors: | Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H. | Deposit date: | 2009-01-21 | Release date: | 2009-03-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin. Proc.Natl.Acad.Sci.USA, 106, 2009
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4BKP
| Crystal structure of human GDP-L-fucose synthase with bound NADP | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, GDP-L-FUCOSE SYNTHASE, ... | Authors: | Vollmar, M, Shafqat, N, Rojkova, A, Krojer, T, Bradley, A, Raynor, J.W, Kavanagh, K, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U, Yue, W.W. | Deposit date: | 2013-04-29 | Release date: | 2013-06-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal Structure of Human Gdp-L-Fucose Synthase with Bound Nadp To be Published
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4BIU
| Crystal structure of CpxAHDC (orthorhombic form 1) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, SENSOR PROTEIN CPXA, SULFATE ION | Authors: | Mechaly, A.E, Sassoon, N, Betton, J.M, Alzari, P.M. | Deposit date: | 2013-04-13 | Release date: | 2014-02-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.65 Å) | Cite: | Segmental Helical Motions and Dynamical Asymmetry Modulate Histidine Kinase Autophosphorylation. Plos Biol., 12, 2014
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4BJM
| Crystal structure of the flax-rust effector avrM | Descriptor: | AVRM, CHLORIDE ION | Authors: | Ve, T, Williams, S.J, Kobe, B. | Deposit date: | 2013-04-19 | Release date: | 2013-10-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structures of the Flax-Rust Effector Avrm Reveal Insights Into the Molecular Basis of Plant-Cell Entry and Effector-Triggered Immunity Proc.Natl.Acad.Sci.USA, 110, 2013
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