6SXC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6sxc by Molmil](/molmil-images/mine/6sxc) | Crystal structure of the Voltage-Gated Sodium Channel NavMs (F208L) in complex with 4-hydroxytamoxifen (2.5 Angstrom resolution) | Descriptor: | 4-HYDROXYTAMOXIFEN, DODECAETHYLENE GLYCOL, HEGA-10, ... | Authors: | Sula, A, Hollingworth, D, Wallace, B.A. | Deposit date: | 2019-09-25 | Release date: | 2021-02-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A tamoxifen receptor within a voltage-gated sodium channel. Mol.Cell, 81, 2021
|
|
3R2Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3r2y by Molmil](/molmil-images/mine/3r2y) | MK2 kinase bound to Compound 1 | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MALONATE ION, MAP kinase-activated protein kinase 2 | Authors: | Oubrie, A, Leonard, P. | Deposit date: | 2011-03-15 | Release date: | 2011-05-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure-based lead identification of ATP-competitive MK2 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
|
|
2W5M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2w5m by Molmil](/molmil-images/mine/2w5m) | RNASE A-PYROPHOSPHATE ION COMPLEX | Descriptor: | PYROPHOSPHATE 2-, RIBONUCLEASE PANCREATIC | Authors: | Chavali, G.B, Holloway, D.E, Baker, M.D, Acharya, K.R. | Deposit date: | 2008-12-10 | Release date: | 2009-02-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Influence of Naturally-Occurring 5'-Pyrophosphate-Linked Substituents on the Binding of Adenylic Inhibitors to Ribonuclease A: An X-Ray Crystallographic Study. Biopolymers, 91, 2009
|
|
2W5I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2w5i by Molmil](/molmil-images/mine/2w5i) | RNASE A-AP3A COMPLEX | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, RIBONUCLEASE PANCREATIC | Authors: | Chavali, G.B, Holloway, D.E, Baker, M.D, Acharya, K.R. | Deposit date: | 2008-12-10 | Release date: | 2009-02-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Influence of Naturally-Occurring 5'-Pyrophosphate-Linked Substituents on the Binding of Adenylic Inhibitors to Ribonuclease A: An X-Ray Crystallographic Study. Biopolymers, 91, 2009
|
|
3SQY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3sqy by Molmil](/molmil-images/mine/3sqy) | |
3SR5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3sr5 by Molmil](/molmil-images/mine/3sr5) | |
2W6V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2w6v by Molmil](/molmil-images/mine/2w6v) | Structure of Human deoxy Hemoglobin A in complex with Xenon | Descriptor: | GLYCEROL, HEMOGLOBIN SUBUNIT ALPHA, HEMOGLOBIN SUBUNIT BETA, ... | Authors: | Miele, A.E, Draghi, F, Sciara, G, Johnson, K.A, Renzi, F, Vallone, B, Brunori, M, Savino, C. | Deposit date: | 2008-12-19 | Release date: | 2009-04-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Pattern of Cavities in Globins: The Case of Human Hemoglobin. Biopolymers, 91, 2009
|
|
3SRW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3srw by Molmil](/molmil-images/mine/3srw) | S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-2,4-diaminoquinazolines | Descriptor: | 7-(2-ethoxynaphthalen-1-yl)-6-methylquinazoline-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Hilgers, M. | Deposit date: | 2011-07-07 | Release date: | 2011-08-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines. Bioorg.Med.Chem.Lett., 21, 2011
|
|
6SVM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6svm by Molmil](/molmil-images/mine/6svm) | Crystal structure of human GFAT-1 in complex with Glucose-6-Phosphate, L-Glu, and UDP-GalNAc | Descriptor: | GLUCOSE-6-PHOSPHATE, GLUTAMIC ACID, Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1, ... | Authors: | Ruegenberg, S, Horn, M, Pichlo, C, Allmeroth, K, Baumann, U, Denzel, M.S. | Deposit date: | 2019-09-18 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.481 Å) | Cite: | Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis. Nat Commun, 11, 2020
|
|
3SUD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3sud by Molmil](/molmil-images/mine/3sud) | Crystal structure of NS3/4A protease in complex with MK-5172 | Descriptor: | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide, NS3 protease, NS4A protein, ... | Authors: | Schiffer, C.A, Romano, K.P. | Deposit date: | 2011-07-11 | Release date: | 2012-09-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors. Plos Pathog., 8, 2012
|
|
6JQ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jq7 by Molmil](/molmil-images/mine/6jq7) | |
6JPB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jpb by Molmil](/molmil-images/mine/6jpb) | Rabbit Cav1.1-Diltiazem Complex | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhao, Y, Huang, G, Wu, J, Yan, N. | Deposit date: | 2019-03-26 | Release date: | 2019-06-12 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Molecular Basis for Ligand Modulation of a Mammalian Voltage-Gated Ca2+Channel. Cell, 177, 2019
|
|
6JQR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jqr by Molmil](/molmil-images/mine/6jqr) | Crystal structure of FLT3 in complex with gilteritinib | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide, GLYCEROL, ... | Authors: | Amano, Y. | Deposit date: | 2019-04-01 | Release date: | 2019-11-20 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Effect of Fms-like tyrosine kinase 3 (FLT3) ligand (FL) on antitumor activity of gilteritinib, a FLT3 inhibitor, in mice xenografted with FL-overexpressing cells. Oncotarget, 10, 2019
|
|
6SVO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6svo by Molmil](/molmil-images/mine/6svo) | Crystal structure of human GFAT-1 in complex with Glucosamine-6-Phosphate and L-Glu | Descriptor: | 2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE, GLUTAMIC ACID, Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 | Authors: | Ruegenberg, S, Horn, M, Pichlo, C, Allmeroth, K, Baumann, U, Denzel, M.S. | Deposit date: | 2019-09-18 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.328 Å) | Cite: | Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis. Nat Commun, 11, 2020
|
|
2VTL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2vtl by Molmil](/molmil-images/mine/2vtl) | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design | Descriptor: | CELL DIVISION PROTEIN KINASE 2, N-phenyl-1H-pyrazole-3-carboxamide | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | Deposit date: | 2008-05-15 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem., 51, 2008
|
|
2VTN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2vtn by Molmil](/molmil-images/mine/2vtn) | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | Descriptor: | 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide, CELL DIVISION PROTEIN KINASE 2 | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | Deposit date: | 2008-05-15 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem., 51, 2008
|
|
2V7I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2v7i by Molmil](/molmil-images/mine/2v7i) | PrnB native | Descriptor: | PRNB, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Naismith, J.H. | Deposit date: | 2007-07-30 | Release date: | 2007-08-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | The Second Enzyme in Pyrrolnitrin Biosynthetic Pathway is Related to the Heme-Dependent Dioxygenase Superfamily Biochemistry, 46, 2007
|
|
6JKG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jkg by Molmil](/molmil-images/mine/6jkg) | The NAD+-free form of human NSDHL | Descriptor: | Sterol-4-alpha-carboxylate 3-dehydrogenase, decarboxylating | Authors: | Kim, D, Lee, S.J, Lee, B. | Deposit date: | 2019-02-28 | Release date: | 2020-03-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structures of human NSDHL and development of its novel inhibitor with the potential to suppress EGFR activity. Cell.Mol.Life Sci., 78, 2021
|
|
3R4G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3r4g by Molmil](/molmil-images/mine/3r4g) | Human Cyclophilin D Complexed with a Fragment | Descriptor: | 4-sulfamoylbenzoic acid, GLYCEROL, Peptidyl-prolyl cis-trans isomerase F, ... | Authors: | Colliandre, L, Ahmed-Belkacem, H, Bessin, Y, Pawlotsky, J.M, Guichou, J.F. | Deposit date: | 2011-03-17 | Release date: | 2012-03-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities. Nat Commun, 7, 2016
|
|
3R57
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3r57 by Molmil](/molmil-images/mine/3r57) | Human Cyclophilin D Complexed with a Fragment | Descriptor: | GLYCEROL, N-(3-aminophenyl)acetamide, Peptidyl-prolyl cis-trans isomerase F, ... | Authors: | Colliandre, L, Ahmed-Belkacem, H, Bessin, Y, Pawlotsky, J.M, Guichou, J.F. | Deposit date: | 2011-03-18 | Release date: | 2012-03-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities. Nat Commun, 7, 2016
|
|
2V0C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2v0c by Molmil](/molmil-images/mine/2v0c) | LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A SULPHAMOYL ANALOGUE OF LEUCYL-ADENYLATE In the synthetic site and an adduct of AMP with 5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole (AN2690) in the editing site | Descriptor: | AMINOACYL-TRNA SYNTHETASE, LEUCINE, SULFATE ION, ... | Authors: | Rock, F, Mao, W, Yaremchuk, A, Tukalo, M, Crepin, T, Zhou, H, Zhang, Y, Hernandez, V, Akama, T, Baker, S, Plattner, J, Shapiro, L, Martinis, S.A, Benkovic, S.J, Cusack, S, Alley, M.R.K. | Deposit date: | 2007-05-14 | Release date: | 2007-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | An Antifungal Agent Inhibits an Aminoacyl-tRNA Synthetase by Trapping tRNA in the Editing Site. Science, 316, 2007
|
|
6SWU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6swu by Molmil](/molmil-images/mine/6swu) | Crystal structure of the TPR domain of KLC1 in complex with an engineered high-affinity cargo peptide. | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI | Authors: | Chegkazi, M.S, Steiner, R.A. | Deposit date: | 2019-09-23 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.849 Å) | Cite: | Fragment-linking peptide design yields a high-affinity ligand for microtubule-based transport. Cell Chem Biol, 28, 2021
|
|
3RJW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rjw by Molmil](/molmil-images/mine/3rjw) | Crystal structure of histone lysine methyltransferase g9a with an inhibitor | Descriptor: | 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine, Histone-lysine N-methyltransferase EHMT2, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | Dong, A, Wasney, G.A, Tempel, W, Liu, F, Barsyte, D, Allali-Hassani, A, Chen, X, Chau, I, Hajian, T, Senisterra, G, Chavda, N, Arora, K, Siarheyeva, A, Kireev, D.B, Herold, J.M, Bochkarev, A, Bountra, C, Weigelt, J, Edwards, A.M, Frye, S.V, Arrowsmith, C.H, Brown, P.J, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC) | Deposit date: | 2011-04-15 | Release date: | 2011-05-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | A chemical probe selectively inhibits G9a and GLP methyltransferase activity in cells. Nat.Chem.Biol., 7, 2011
|
|
6JJB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jjb by Molmil](/molmil-images/mine/6jjb) | BRD4 in complex with ZZM1 | Descriptor: | 2-methoxy-N-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide, Bromodomain-containing protein 4 | Authors: | Xu, J, Chen, Y, Jiang, F, Zhu, J. | Deposit date: | 2019-02-25 | Release date: | 2020-01-22 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.508 Å) | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones and Pyrrolo[4,3,2-de]quinolin-2(1H)-ones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the First Bromodomain with Potential High Efficiency against Acute Gouty Arthritis. J.Med.Chem., 62, 2019
|
|
6JJP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jjp by Molmil](/molmil-images/mine/6jjp) | Crystal structure of Fab of a PD-1 monoclonal antibody MW11-h317 in complex with PD-1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of MW11-h317, Programmed cell death protein 1, ... | Authors: | Wang, M, Wang, J, Wang, R, Jiao, S, Wang, S, Zhang, J, Zhang, M. | Deposit date: | 2019-02-26 | Release date: | 2019-10-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Identification of a monoclonal antibody that targets PD-1 in a manner requiring PD-1 Asn58 glycosylation. Commun Biol, 2, 2019
|
|