7U9R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7u9r by Molmil](/molmil-images/mine/7u9r) | Structure of PKA phosphorylated human RyR2 in the open state | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, Peptidyl-prolyl cis-trans isomerase FKBP1B, ... | Authors: | Miotto, M.C, Marks, A.R. | Deposit date: | 2022-03-11 | Release date: | 2022-08-03 | Method: | ELECTRON MICROSCOPY (3.69 Å) | Cite: | Structural analyses of human ryanodine receptor type 2 channels reveal the mechanisms for sudden cardiac death and treatment. Sci Adv, 8, 2022
|
|
7UA5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ua5 by Molmil](/molmil-images/mine/7ua5) | Structure of dephosphorylated human RyR2 in the closed state | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Peptidyl-prolyl cis-trans isomerase FKBP1B, Ryanodine receptor 2, ... | Authors: | Miotto, M.C, Marks, A.R. | Deposit date: | 2022-03-11 | Release date: | 2022-08-03 | Method: | ELECTRON MICROSCOPY (2.83 Å) | Cite: | Structural analyses of human ryanodine receptor type 2 channels reveal the mechanisms for sudden cardiac death and treatment. Sci Adv, 8, 2022
|
|
7U9Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7u9z by Molmil](/molmil-images/mine/7u9z) | |
7VJT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vjt by Molmil](/molmil-images/mine/7vjt) | Crystal Structure of Mtb Pks13-TE in complex with inhibitor coumestan derivative 8 | Descriptor: | 3,8-bis(oxidanyl)-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one, Polyketide synthase Pks13 (Termination polyketide synthase) | Authors: | Zhang, W, Wang, S.S, Yu, L.F. | Deposit date: | 2021-09-28 | Release date: | 2022-09-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structure-Based Optimization of Coumestan Derivatives as Polyketide Synthase 13-Thioesterase(Pks13-TE) Inhibitors with Improved hERG Profiles for Mycobacterium tuberculosis Treatment. J.Med.Chem., 65, 2022
|
|
7U9X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7u9x by Molmil](/molmil-images/mine/7u9x) | |
7U9T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7u9t by Molmil](/molmil-images/mine/7u9t) | |
7U9Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7u9q by Molmil](/molmil-images/mine/7u9q) | Structure of PKA phosphorylated human RyR2 in the closed state | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Peptidyl-prolyl cis-trans isomerase FKBP1B, Ryanodine receptor 2, ... | Authors: | Miotto, M.C, Marks, A.R. | Deposit date: | 2022-03-11 | Release date: | 2022-08-03 | Method: | ELECTRON MICROSCOPY (3.11 Å) | Cite: | Structural analyses of human ryanodine receptor type 2 channels reveal the mechanisms for sudden cardiac death and treatment. Sci Adv, 8, 2022
|
|
3F5P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3f5p by Molmil](/molmil-images/mine/3f5p) | Complex Structure of Insulin-like Growth Factor Receptor and 3-Cyanoquinoline Inhibitor | Descriptor: | 4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-methoxy-quinoline-3-carbonitrile, Insulin-like growth factor 1 receptor | Authors: | Xu, W, Miller, L.M, Mayer, S.C, Berger, D.M, Boschelli, D.H, Boschelli, F. | Deposit date: | 2008-11-04 | Release date: | 2008-12-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Lead identification to generate 3-cyanoquinoline inhibitors of insulin-like growth factor receptor (IGF-1R) for potential use in cancer treatment Bioorg.Med.Chem.Lett., 19, 2009
|
|
8GSQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gsq by Molmil](/molmil-images/mine/8gsq) | Structure based studies reveal an atypical antipsychotic drug candidate - Paliperidone as a potent hSOD1 modulator with implications in ALS treatment. | Descriptor: | (9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one, GLYCEROL, Superoxide dismutase [Cu-Zn], ... | Authors: | Aouti, S, Padmanabhan, B. | Deposit date: | 2022-09-06 | Release date: | 2023-06-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-based discovery of an antipsychotic drug, paliperidone, as a modulator of human superoxide dismutase 1: a potential therapeutic target in amyotrophic lateral sclerosis. Acta Crystallogr D Struct Biol, 79, 2023
|
|
1LLB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1llb by Molmil](/molmil-images/mine/1llb) | Crystal Structure Of AmpC beta-Lactamase From E. Coli In Complex With ATMO-penicillin | Descriptor: | 2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-METHOXYIMINO-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID, beta-lactamase | Authors: | Trehan, I, Morandi, F, Blaszczak, L.C, Shoichet, B.K. | Deposit date: | 2002-04-26 | Release date: | 2002-10-02 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Using steric hindrance to design new inhibitors of class C beta-lactamases. Chem.Biol., 9, 2002
|
|
4W63
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4w63 by Molmil](/molmil-images/mine/4w63) | TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-BENZOFURAN HYBRID INHIBITOR | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Pesaresi, A, Samez, S, Lamba, D. | Deposit date: | 2014-08-20 | Release date: | 2015-09-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Novel Tacrine-Benzofuran Hybrids as Potent Multitarget-Directed Ligands for the Treatment of Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and X-ray Crystallography. J.Med.Chem., 59, 2016
|
|
4W7P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4w7p by Molmil](/molmil-images/mine/4w7p) | Crystal Structure of ROCK 1 bound to YB-15-QD37 | Descriptor: | N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine, Rho-associated protein kinase 1 | Authors: | Sprague, E.R. | Deposit date: | 2014-08-22 | Release date: | 2014-10-15 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Novel ROCK inhibitors for the treatment of pulmonary arterial hypertension. Bioorg.Med.Chem.Lett., 24, 2014
|
|
3ZXZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zxz by Molmil](/molmil-images/mine/3zxz) | X-ray Structure of PF-04217903 bound to the kinase domain of c-Met | Descriptor: | 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL, HEPATOCYTE GROWTH FACTOR RECEPTOR | Authors: | McTigue, M, Grodsky, N, Ryan, K, Cui, J.J. | Deposit date: | 2011-08-16 | Release date: | 2011-08-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer. J.Med.Chem., 55, 2012
|
|
8AW0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aw0 by Molmil](/molmil-images/mine/8aw0) | |
8AVZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8avz by Molmil](/molmil-images/mine/8avz) | |
3ZZE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zze by Molmil](/molmil-images/mine/3zze) | Crystal structure of C-MET kinase domain in complex with N'-((3Z)-4- chloro-7-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-(4- hydroxyphenyl)propanohydrazide | Descriptor: | (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide, HEPATOCYTE GROWTH FACTOR RECEPTOR | Authors: | McTigue, M, Deng, Y, Ryan, K, Cui, J.J. | Deposit date: | 2011-08-31 | Release date: | 2011-09-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer. J.Med.Chem., 55, 2012
|
|
1JS3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1js3 by Molmil](/molmil-images/mine/1js3) | Crystal structure of dopa decarboxylase in complex with the inhibitor carbidopa | Descriptor: | CARBIDOPA, DOPA decarboxylase, PYRIDOXAL-5'-PHOSPHATE, ... | Authors: | Burkhard, P, Dominici, P, Borri-Voltattorni, C, Jansonius, J.N, Malashkevich, V.N. | Deposit date: | 2001-08-16 | Release date: | 2001-10-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural insight into Parkinson's disease treatment from drug-inhibited DOPA decarboxylase. Nat.Struct.Biol., 8, 2001
|
|
2IIV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2iiv by Molmil](/molmil-images/mine/2iiv) | Human dipeptidyl peptidase 4 in complex with a diazepan-2-one inhibitor | Descriptor: | (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G, Weber, A.E, Biftu, T. | Deposit date: | 2006-09-28 | Release date: | 2006-11-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | (3R)-4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one, a selective dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes Bioorg.Med.Chem.Lett., 17, 2007
|
|
6YF1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yf1 by Molmil](/molmil-images/mine/6yf1) | FKBP12 in complex with the BMP potentiator compound 8 at 1.12A resolution | Descriptor: | (1aR,3R,5S,6R,7S,9R,10R,17aS,20S,21R,22S,25R,25aR)-25-Ethyl-10,22-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-5,7-dimethoxy-1a,3,9,21-tetramethyloctadecahydro-2H-6,10-epoxyoxireno[p]pyrido[2,1-c][1,4]oxazacyclotricosine-11,12,18,24(1aH,14H)-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP1A | Authors: | Kallen, J. | Deposit date: | 2020-03-25 | Release date: | 2021-03-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol, 28, 2021
|
|
6YF2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yf2 by Molmil](/molmil-images/mine/6yf2) | FKBP12 in complex with the BMP potentiator compound 6 at 1.03A resolution | Descriptor: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | Authors: | Kallen, J. | Deposit date: | 2020-03-25 | Release date: | 2021-03-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol, 28, 2021
|
|
6YF0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yf0 by Molmil](/molmil-images/mine/6yf0) | FKBP12 in complex with the BMP potentiator compound 9 at 1.55 A resolution | Descriptor: | 18-HYDROXYASCOMYCIN, Peptidyl-prolyl cis-trans isomerase FKBP1A, SULFATE ION | Authors: | Kallen, J. | Deposit date: | 2020-03-25 | Release date: | 2021-03-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol, 28, 2021
|
|
6YF3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yf3 by Molmil](/molmil-images/mine/6yf3) | FKBP12 in complex with the BMP potentiator compound 10 at 1.00A resolution | Descriptor: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-17-ethyl-25-methoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14,23-tris(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | Authors: | Kallen, J. | Deposit date: | 2020-03-25 | Release date: | 2021-03-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol, 28, 2021
|
|
7XBR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7xbr by Molmil](/molmil-images/mine/7xbr) | Crystal structure of phosphorylated AtMKK5 | Descriptor: | Mitogen-activated protein kinase kinase 5 | Authors: | Pei, C.J, Luo, Z.P, Wu, J.W, Wang, Z.X. | Deposit date: | 2022-03-22 | Release date: | 2023-02-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structure of the phosphorylated Arabidopsis MKK5 reveals activation mechanism of MAPK kinases. Acta Biochim.Biophys.Sin., 54, 2022
|
|
6YJM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yjm by Molmil](/molmil-images/mine/6yjm) | Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with the Inhibitor GLPG1972 | Descriptor: | (5~{S})-5-[3-[(3~{S})-4-[3,5-bis(fluoranyl)phenyl]-3-methyl-piperazin-1-yl]-3-oxidanylidene-propyl]-5-cyclopropyl-imidazolidine-2,4-dione, A disintegrin and metalloproteinase with thrombospondin motifs 5, CALCIUM ION, ... | Authors: | Goepfert, A, Leonard, P, Triballeau, N, Fleury, D, Mollat, P, Lamers, M. | Deposit date: | 2020-04-03 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Discovery of GLPG1972/S201086, a Potent, Selective, and Orally Bioavailable ADAMTS-5 Inhibitor for the Treatment of Osteoarthritis. J.Med.Chem., 64, 2021
|
|
1JS6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1js6 by Molmil](/molmil-images/mine/1js6) | Crystal Structure of DOPA decarboxylase | Descriptor: | DOPA decarboxylase, PYRIDOXAL-5'-PHOSPHATE | Authors: | Burkhard, P, Dominici, P, Borri-Voltattorni, C, Jansonius, J.N, Malashkevich, V.N. | Deposit date: | 2001-08-16 | Release date: | 2001-10-26 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural insight into Parkinson's disease treatment from drug-inhibited DOPA decarboxylase. Nat.Struct.Biol., 8, 2001
|
|