7LPK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lpk by Molmil](/molmil-images/mine/7lpk) | Crystal structure of BPTF bromodomain in complex with inhibitor HZ-03-112 | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one, Nucleosome-remodeling factor subunit BPTF | Authors: | Chan, A, Schonbrunn, E. | Deposit date: | 2021-02-12 | Release date: | 2022-08-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
|
|
7LCR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lcr by Molmil](/molmil-images/mine/7lcr) | Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | Descriptor: | 3C-like proteinase, N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-11 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies. Eur.J.Med.Chem., 222, 2021
|
|
4NI2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ni2 by Molmil](/molmil-images/mine/4ni2) | Crystal structure of the heterodimeric catalytic domain of wild-type human soluble guanylate cyclase | Descriptor: | 1,2-ETHANEDIOL, Guanylate cyclase soluble subunit alpha-3, Guanylate cyclase soluble subunit beta-1 | Authors: | Seeger, F, Williams, G.J, Tainer, J.A, Garcin, E.D. | Deposit date: | 2013-11-05 | Release date: | 2014-04-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interfacial residues promote an optimal alignment of the catalytic center in human soluble guanylate cyclase: heterodimerization is required but not sufficient for activity. Biochemistry, 53, 2014
|
|
6DW0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dw0 by Molmil](/molmil-images/mine/6dw0) | Cryo-EM structure of the benzodiazepine-sensitive alpha1beta1gamma2S tri-heteromeric GABAA receptor in complex with GABA (Whole map) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GAMMA-AMINO-BUTANOIC ACID, Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit alpha-1, ... | Authors: | Phulera, S, Zhu, H, Yu, J, Yoshioka, C, Gouaux, E. | Deposit date: | 2018-06-26 | Release date: | 2018-08-08 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Cryo-EM structure of the benzodiazepine-sensitive alpha 1 beta 1 gamma 2S tri-heteromeric GABAAreceptor in complex with GABA. Elife, 7, 2018
|
|
6T8N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t8n by Molmil](/molmil-images/mine/6t8n) | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007 | Descriptor: | 1,2-ETHANEDIOL, Activin receptor type I, DIMETHYL SULFOXIDE, ... | Authors: | Adamson, R.J, Williams, E.P, Bonomo, S, Rankin, S, Bacos, D, Rae, A, Cramp, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2019-10-24 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007 To Be Published
|
|
6T8V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t8v by Molmil](/molmil-images/mine/6t8v) | Complement factor B in complex with (S)-5,7-Dimethyl-4-((2-phenylpiperidin-1-yl)methyl)-1H-indole | Descriptor: | 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | Deposit date: | 2019-10-25 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases. J.Med.Chem., 63, 2020
|
|
2PHA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pha by Molmil](/molmil-images/mine/2pha) | |
2PYF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pyf by Molmil](/molmil-images/mine/2pyf) | Crystal Structures of High Affinity Human T-Cell Receptors Bound to pMHC RevealNative Diagonal Binding Geometry Unbound TCR Clone 5-1 | Descriptor: | SULFATE ION, T-Cell Receptor, Alpha Chain, ... | Authors: | Sami, M, Rizkallah, P.J, Dunn, S, Li, Y, Moysey, R, Vuidepot, A, Baston, E, Todorov, P, Molloy, P, Gao, F, Boulter, J.M, Jakobsen, B.K. | Deposit date: | 2007-05-16 | Release date: | 2007-09-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of high affinity human T-cell receptors bound to peptide major
histocompatibility complex reveal native diagonal binding geometry Protein Eng.Des.Sel., 20, 2007
|
|
2Q0N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2q0n by Molmil](/molmil-images/mine/2q0n) | Structure of human p21 activating kinase 4 (PAK4) in complex with a consensus peptide | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Serine/threonine-protein kinase PAK 4, ... | Authors: | Filippakopoulos, P, Eswaran, J, Turnbull, A, Papagrigoriou, E, Pike, A.W, von Delft, F, Sundstrom, M, Edwards, A, Arrowsmith, C.H, Weigelt, J, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2007-05-22 | Release date: | 2007-06-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure of human p21 activating kinase 4 (PAK4) in complex with a consensus peptide. To be Published
|
|
4NKF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nkf by Molmil](/molmil-images/mine/4nkf) | The effects of Lysine 200 and Phenylalanine 239 Farnesyl Pyrophosphate Synthase (FPPS) mutations on the catalytic activity, crystal structure and inhibition by nitrogen containing bisphosphonates | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Farnesyl pyrophosphate synthase, ... | Authors: | Tsoumpra, M.K, Barnett, B.L, Muniz, J.R.C, Walter, R.L, Ebetino, F.H, von Delft, F, Russell, R.G.G, Oppermann, U, Dunford, J.E. | Deposit date: | 2013-11-12 | Release date: | 2014-11-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The effects of Lysine 200 and Phenylalanine 239 Farnesyl Pyrophosphate Synthase (FPPS) mutations on the catalytic activity, crystal structure and inhibition by nitrogen containing bisphosphonates To be Published
|
|
6DRE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dre by Molmil](/molmil-images/mine/6dre) | ADP-ribosyltransferase toxin/immunity pair | Descriptor: | ADP-ribosyl-(Dinitrogen reductase) hydrolase, MAGNESIUM ION, PAAR repeat-containing protein | Authors: | Bosch, D.E, Ting, S, Allaire, M, Mougous, J.D. | Deposit date: | 2018-06-11 | Release date: | 2018-10-31 | Last modified: | 2018-11-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bifunctional Immunity Proteins Protect Bacteria against FtsZ-Targeting ADP-Ribosylating Toxins. Cell, 175, 2018
|
|
5VRT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vrt by Molmil](/molmil-images/mine/5vrt) | Nonheme Iron Replacement in a Biosynthetic Nitric Oxide Reductase Model Performing O2 Reduction to Water: Co-bound FeBMb | Descriptor: | COBALT (II) ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Reed, J, Shi, Y, Zhu, Q, Chakraborty, S, Mirs, E.N, Petrik, I.D, Bhagi-Damodaran, A, Ross, M, Moenne-Loccoz, P, Zhang, Y, Lu, Y. | Deposit date: | 2017-05-11 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.995 Å) | Cite: | Manganese and Cobalt in the Nonheme-Metal-Binding Site of a Biosynthetic Model of Heme-Copper Oxidase Superfamily Confer Oxidase Activity through Redox-Inactive Mechanism. J. Am. Chem. Soc., 139, 2017
|
|
4NHW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nhw by Molmil](/molmil-images/mine/4nhw) | Crystal structure of glutathione transferase SMc00097 from Sinorhizobium meliloti, target EFI-507275, with one glutathione bound per one protein subunit | Descriptor: | GLUTATHIONE, Glutathione S-transferase | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Imker, H.J, Al Obaidi, N, Stead, M, Love, J, Gerlt, J.A, Armstrong, R.N, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-11-05 | Release date: | 2013-11-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of glutathione transferase SMc00097 from Sinorhizobium meliloti, target EFI-507275 To be Published
|
|
2PFM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pfm by Molmil](/molmil-images/mine/2pfm) | Crystal Structure of Adenylosuccinate Lyase (PurB) from Bacillus anthracis | Descriptor: | Adenylosuccinate lyase, MALONATE ION | Authors: | Levdikov, V.M, Blagova, E.V, Baumgart, M, Moroz, O.V, Wilkinson, A.J, Wilson, K.S. | Deposit date: | 2007-04-05 | Release date: | 2007-04-17 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of Adenylosuccinate Lyase (PurB) from Bacillus anthracis To be Published
|
|
4NJ9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nj9 by Molmil](/molmil-images/mine/4nj9) | Crystal structure of Fab 8B10 in complex with MPTS | Descriptor: | 8-methoxypyrene-1,3,6-trisulfonic acid, 8B10 heavy chain, 8B10 light chain, ... | Authors: | Stanfield, R.L, Romesberg, F.E, Zimmermann, J, Wilson, I.A. | Deposit date: | 2013-11-08 | Release date: | 2014-11-12 | Last modified: | 2017-06-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Adaptive Mutations Alter Antibody Structure and Dynamics during Affinity Maturation. Biochemistry, 54, 2015
|
|
6DU3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6du3 by Molmil](/molmil-images/mine/6du3) | Structure of Scp1 D96N bound to REST-pS861/4 peptide | Descriptor: | Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1, MAGNESIUM ION, REST-pS861 | Authors: | Burkholder, N.T, Mayfield, J.E, Yu, X, Irani, S, Arce, D.K, Jiang, F, Matthews, W, Xue, Y, Zhang, Y.J. | Deposit date: | 2018-06-19 | Release date: | 2018-09-26 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Phosphatase activity of small C-terminal domain phosphatase 1 (SCP1) controls the stability of the key neuronal regulator RE1-silencing transcription factor (REST). J. Biol. Chem., 293, 2018
|
|
4NKG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nkg by Molmil](/molmil-images/mine/4nkg) | Crystal structure of SspH1 LRR domain in complex PKN1 HR1b domain | Descriptor: | E3 ubiquitin-protein ligase sspH1, HEXANE-1,6-DIOL, Serine/threonine-protein kinase N1 | Authors: | Keszei, A.F.A, Xiaojing, T, Mccormick, C, Zeqiraj, E, Rohde, J.R, Tyers, M, Sicheri, F. | Deposit date: | 2013-11-12 | Release date: | 2013-12-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of an SspH1-PKN1 Complex Reveals the Basis for Host Substrate Recognition and Mechanism of Activation for a Bacterial E3 Ubiquitin Ligase. Mol.Cell.Biol., 34, 2014
|
|
6DGJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dgj by Molmil](/molmil-images/mine/6dgj) | |
4ZN9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zn9 by Molmil](/molmil-images/mine/4zn9) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Oxabicyclic Heptene Sulfonate (OBHS) | Descriptor: | Estrogen receptor, Nuclear receptor-interacting peptide, cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-05-04 | Release date: | 2015-09-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.215 Å) | Cite: | Development of selective estrogen receptor modulator (SERM)-like activity through an indirect mechanism of estrogen receptor antagonism: defining the binding mode of 7-oxabicyclo[2.2.1]hept-5-ene scaffold core ligands. Chemmedchem, 7, 2012
|
|
6DHB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dhb by Molmil](/molmil-images/mine/6dhb) | Crystal structure of the human TIM-3 with bound Calcium | Descriptor: | 1,2-ETHANEDIOL, BENZOIC ACID, CALCIUM ION, ... | Authors: | Gandhi, A.K, Kim, W.M, Huang, Y.H, Bonsor, D, Sundberg, E, Sun, Z.-Y, Petsko, G.A, Kuchroo, V, Blumberg, R.S. | Deposit date: | 2018-05-19 | Release date: | 2018-12-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | High resolution X-ray and NMR structural study of human T-cell immunoglobulin and mucin domain containing protein-3. Sci Rep, 8, 2018
|
|
4NO0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4no0 by Molmil](/molmil-images/mine/4no0) | Crystal structure of non-phosphorylated form of RQA_V phosphopeptide bound to HLA-A2 in complex with LILRB1 | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | Authors: | Mohammed, F, Stones, D.H, Willcox, B.E. | Deposit date: | 2013-11-19 | Release date: | 2014-11-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The antigenic identity of human class I MHC phosphopeptides is critically dependent upon phosphorylation status. Oncotarget, 8, 2017
|
|
7M2Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7m2y by Molmil](/molmil-images/mine/7m2y) | Closed conformation of the Yeast wild-type gamma-TuRC | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Spindle pole body component 110, Spindle pole body component SPC97, ... | Authors: | Brilot, A.F, Lyon, A.S, Zelter, A, Viswanath, S, Maxwell, A, MacCoss, M.J, Muller, E.G, Sali, A, Davis, T.N, Agard, D.A. | Deposit date: | 2021-03-17 | Release date: | 2021-05-12 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (4.03 Å) | Cite: | CM1-driven assembly and activation of yeast gamma-tubulin small complex underlies microtubule nucleation. Elife, 10, 2021
|
|
7M2Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7m2z by Molmil](/molmil-images/mine/7m2z) | Monomeric single-particle reconstruction of the Yeast gamma-TuSC | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Spindle pole body component SPC97, Spindle pole body component SPC98, ... | Authors: | Brilot, A.F, Lyon, A.S, Zelter, A, Viswanath, S, Maxwell, A, MacCoss, M.J, Muller, E.G, Sali, A, Davis, T.N, Agard, D.A. | Deposit date: | 2021-03-17 | Release date: | 2021-05-12 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | CM1-driven assembly and activation of yeast gamma-tubulin small complex underlies microtubule nucleation. Elife, 10, 2021
|
|
6TR7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tr7 by Molmil](/molmil-images/mine/6tr7) | N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide-Notum complex | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Palmitoleoyl-protein carboxylesterase NOTUM, ... | Authors: | Zhao, Y, Jones, E.Y. | Deposit date: | 2019-12-17 | Release date: | 2020-01-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structural characterization of melatonin as an inhibitor of the Wnt deacylase Notum. J. Pineal Res., 68, 2020
|
|
2PN0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pn0 by Molmil](/molmil-images/mine/2pn0) | Prokaryotic transcription elongation factor GreA/GreB from Nitrosomonas europaea | Descriptor: | Prokaryotic transcription elongation factor GreA/GreB | Authors: | Osipiuk, J, Evdokimova, E, Kagan, O, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2007-04-23 | Release date: | 2007-05-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of prokaryotic transcription elongation factor GreA/GreB from Nitrosomonas europaea. To be Published
|
|