3N9V
 
 | | Crystal Structure of INPP5B | | Descriptor: | CALCIUM ION, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Tresaugues, L, Welin, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Karlberg, T, Kol, S, Kotenyova, T, Moche, M, Nyman, T, Persson, C, Schuler, H, Schutz, P, Siponen, M.I, Thorsell, A.G, van der Berg, S, Wahlberg, E, Weigelt, J, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-31 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural basis for phosphoinositide substrate recognition, catalysis, and membrane interactions in human inositol polyphosphate 5-phosphatases
Structure, 22, 2014
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4HBV
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | | Descriptor: | 1,2-ETHANEDIOL, 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
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6SZM
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine, AMMONIUM ION, ... | | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-10-02 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Leveraging an Open Science Drug Discovery Model to Develop CNS-Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma.
J.Med.Chem., 63, 2020
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3MXF
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JQ1 | | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Keates, T, Felletar, I, Fedorov, O, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-07 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Selective inhibition of BET bromodomains.
Nature, 468, 2010
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3MXO
 | | Crystal structure oh human phosphoglycerate mutase family member 5 (PGAM5) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Chaikuad, A, Alfano, I, Picaud, S, Filippakopoulos, P, Barr, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Takeda, K, Ichijo, H, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-07 | | Release date: | 2010-09-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structures of PGAM5 Provide Insight into Active Site Plasticity and Multimeric Assembly.
Structure, 25, 2017
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3MTL
 | | Crystal structure of the PCTAIRE1 kinase in complex with Indirubin E804 | | Descriptor: | (2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}, Cell division protein kinase 16 | | Authors: | Krojer, T, Sharpe, T.D, Roos, A, Savitsky, P, Amos, A, Ayinampudi, V, Berridge, G, Fedorov, O, Keates, T, Phillips, C, Burgess-Brown, N, Zhang, Y, Pike, A.C.W, Muniz, J, Vollmar, M, Thangaratnarajah, C, Rellos, P, Ugochukwu, E, Filippakopoulos, P, Yue, W, Das, S, von Delft, F, Edwards, A, Arrowsmith, C.H, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-04-30 | | Release date: | 2010-06-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure and inhibitor specificity of the PCTAIRE-family kinase CDK16.
Biochem.J., 474, 2017
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3MUJ
 | | Early B-cell factor 3 (EBF3) IPT/TIG and dimerization helices | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Transcription factor COE3 | | Authors: | Siponen, M.I, Lehtio, L, Arrowsmith, C.H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Karlberg, T, Kotenyova, T, Moche, M, Nordlund, P, Nyman, T, Persson, C, Schueler, H, Schutz, P, Svensson, L, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Wahlberg, E, Weigelt, J, Welin, M, Wisniewska, M, Berglund, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-03 | | Release date: | 2010-06-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural Determination of Functional Domains in Early B-cell Factor (EBF) Family of Transcription Factors Reveals Similarities to Rel DNA-binding Proteins and a Novel Dimerization Motif.
J.Biol.Chem., 285, 2010
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3PKJ
 | | Human SIRT6 crystal structure in complex with 2'-N-Acetyl ADP ribose | | Descriptor: | NAD-dependent deacetylase sirtuin-6, SULFATE ION, UNKNOWN ATOM OR ION, ... | | Authors: | Pan, P.W, Dong, A, Qiu, W, Loppnau, P, Wang, J, Ravichandran, M, Walker, J.R, Bountra, C, Weigelt, J, Arrowsmith, C.H, Min, J, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-11-11 | | Release date: | 2011-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure and biochemical functions of SIRT6.
J.Biol.Chem., 286, 2011
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6T1M
 | | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with benzimidazole-amide derivative 4 | | Descriptor: | 1,2-ETHANEDIOL, 4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide, Protein ENL | | Authors: | Chaikuad, A, Heidenreich, D, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-04 | | Release date: | 2019-11-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1.
Acs Med.Chem.Lett., 10, 2019
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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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6T28
 | | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 19 (CS640) | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]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 (1.55 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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3PMI
 | | PWWP Domain of Human Mutated Melanoma-Associated Antigen 1 | | Descriptor: | DI(HYDROXYETHYL)ETHER, PWWP domain-containing protein MUM1, SULFATE ION, ... | | Authors: | Lam, R, Zeng, H, Loppnau, P, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-11-17 | | Release date: | 2010-12-15 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Structural and histone binding ability characterizations of human PWWP domains.
Plos One, 6, 2011
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3Q1J
 | | Crystal structure of tudor domain 1 of human PHD finger protein 20 | | Descriptor: | PHD finger protein 20, UNKNOWN ATOM OR ION | | Authors: | Tempel, W, Li, Z, Wernimont, A.K, Chao, X, Bian, C, Lam, R, Crombet, L, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-12-17 | | Release date: | 2011-02-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structures of the Tudor domains of human PHF20 reveal novel structural variations on the Royal Family of proteins.
Febs Lett., 586, 2012
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3Q4U
 | | Crystal structure of the ACVR1 kinase domain in complex with LDN-193189 | | Descriptor: | 1,2-ETHANEDIOL, 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Activin receptor type-1, ... | | Authors: | Chaikuad, A, Sanvitale, C, Cooper, C.D.O, Mahajan, P, Daga, N, Petrie, K, Alfano, I, Gileadi, O, Fedorov, O, Allerston, C.K, Krojer, T, Vollmar, M, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-12-24 | | Release date: | 2011-02-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | A new class of small molecule inhibitor of BMP signaling.
Plos One, 8, 2013
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6T6B
 | | Crystal structure of PPARgamma in complex with compound 16 (MF27) | | Descriptor: | (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Ni, X, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-18 | | Release date: | 2019-12-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode.
J.Med.Chem., 63, 2020
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6T9N
 | | CryoEM structure of human polycystin-2/PKD2 in UDM supplemented with PI(4,5)P2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Wang, Q, Pike, A.C.W, Grieben, M, Baronina, A, Nasrallah, C, Shintre, C, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-28 | | Release date: | 2019-11-20 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | Lipid Interactions of a Ciliary Membrane TRP Channel: Simulation and Structural Studies of Polycystin-2.
Structure, 28, 2020
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6T1O
 | | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with benzimidazole-amide derivative 6 | | Descriptor: | 1,2-ETHANEDIOL, 4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, Protein ENL | | Authors: | Chaikuad, A, Heidenreich, D, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-04 | | Release date: | 2019-11-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1.
Acs Med.Chem.Lett., 10, 2019
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6T9O
 | | CryoEM structure of human polycystin-2/PKD2 in UDM supplemented with PI(3,5)P2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Wang, Q, Pike, A.C.W, Grieben, M, Baronina, A, Nasrallah, C, Shintre, C, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-28 | | Release date: | 2019-11-20 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.39 Å) | | Cite: | Lipid Interactions of a Ciliary Membrane TRP Channel: Simulation and Structural Studies of Polycystin-2.
Structure, 28, 2020
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3MTF
 | | Crystal structure of the ACVR1 kinase in complex with a 2-aminopyridine inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol, Activin receptor type-1, ... | | Authors: | Chaikuad, A, Sanvitale, C, Cooper, C, Mahajan, P, Daga, N, Petrie, K, Alfano, I, Canning, P, Krojer, T, Vollmar, M, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-04-30 | | Release date: | 2010-06-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A new class of small molecule inhibitor of BMP signaling.
Plos One, 8, 2013
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3MY0
 | | Crystal structure of the ACVRL1 (ALK1) kinase domain bound to LDN-193189 | | Descriptor: | 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Serine/threonine-protein kinase receptor R3 | | Authors: | Chaikuad, A, Alfano, I, Cooper, C, Mahajan, P, Daga, N, Sanvitale, C, Fedorov, O, Petrie, K, Savitsky, P, Gileadi, O, Sethi, R, Krojer, T, Muniz, J.R.C, Pike, A.C.W, Vollmar, M, Carpenter, C.P, Ugochukwu, E, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-08 | | Release date: | 2010-07-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A small molecule targeting ALK1 prevents Notch cooperativity and inhibits functional angiogenesis.
Angiogenesis, 18, 2015
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3MTN
 | | Usp21 in complex with a ubiquitin-based, USP21-specific inhibitor | | Descriptor: | CHLORIDE ION, GLYCEROL, UBIQUITIN VARIANT UBV.21.4, ... | | Authors: | Walker, J.R, Avvakumov, G.V, Xue, S, Li, Y, Ernst, A, Sidhu, S, Weigelt, J, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-04-30 | | Release date: | 2010-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A strategy for modulation of enzymes in the ubiquitin system.
Science, 339, 2013
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3N3K
 | | The catalytic domain of USP8 in complex with a USP8 specific inhibitor | | Descriptor: | Ubiquitin, Ubiquitin carboxyl-terminal hydrolase 8, ZINC ION | | Authors: | Walker, J.R, Avvakumov, G.V, Xue, S, Li, Y, Allali-Hassani, A, Lam, R, Ernst, A, Sidhu, S, Weigelt, J, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-20 | | Release date: | 2010-06-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A strategy for modulation of enzymes in the ubiquitin system.
Science, 339, 2013
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3NA1
 | | Crystal structure of human CYP11A1 in complex with 20-hydroxycholesterol | | Descriptor: | (3alpha,8alpha)-cholest-5-ene-3,20-diol, Adrenodoxin, mitochondrial, ... | | Authors: | Strushkevich, N.V, MacKenzie, F, Tempel, W, Botchkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J.U, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-31 | | Release date: | 2011-06-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural basis for pregnenolone biosynthesis by the mitochondrial monooxygenase system.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3ONI
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor JQ1 | | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, 1,2-ETHANEDIOL, Bromodomain containing 2, ... | | Authors: | Filippakopoulos, P, Picaud, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-08-29 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Selective inhibition of BET bromodomains.
Nature, 468, 2010
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3OPD
 | | Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of a benzamide derivative | | Descriptor: | 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide, Heat shock protein 83 | | Authors: | Pizarro, J.C, Wernimont, A.K, Hutchinson, A, Sullivan, H, Chamberlain, K, Weadge, J, Cossar, D, Li, Y, Kozieradzki, I, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P.G, Fairlamb, A.H, MacKenzie, C, Ferguson, M.A.J, Hui, R, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-08-31 | | Release date: | 2010-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 2013
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