7Q6X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q6x by Molmil](/molmil-images/mine/7q6x) | OleP mutant S240Y in complex with 6DEB | Descriptor: | 6-DEOXYERYTHRONOLIDE B, Cytochrome P-450, FORMIC ACID, ... | Authors: | Savino, C, Montemiglio, L.C, Vallone, B, Exertier, C, Freda, I, Gugole, E. | Deposit date: | 2021-11-09 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics. Biomolecules, 12, 2021
|
|
5H2A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5h2a by Molmil](/molmil-images/mine/5h2a) | |
5KAO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kao by Molmil](/molmil-images/mine/5kao) | Crystal structure of wild type HIV-1 protease in complex with GRL-10413 | Descriptor: | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate, protease | Authors: | Yedidi, R.S, Delino, N.S, Das, D, Kaufman, J.D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2016-06-01 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A Modified P1 Moiety Enhances In Vitro Antiviral Activity against Various Multidrug-Resistant HIV-1 Variants and In Vitro Central Nervous System Penetration Properties of a Novel Nonpeptidic Protease Inhibitor, GRL-10413. Antimicrob.Agents Chemother., 60, 2016
|
|
7Q6R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q6r by Molmil](/molmil-images/mine/7q6r) | OleP mutant E89Y in complex with 6DEB | Descriptor: | 6-DEOXYERYTHRONOLIDE B, Cytochrome P-450, FORMIC ACID, ... | Authors: | Savino, C, Montemiglio, L.C, Vallone, B, Exertier, C, Freda, I, Gugole, E. | Deposit date: | 2021-11-09 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics. Biomolecules, 12, 2021
|
|
8QCU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qcu by Molmil](/molmil-images/mine/8qcu) | Lysozyme covalently bound to fac-[Re(CO)3-imidazole] complex, incubated for 38 weeks. | Descriptor: | BROMIDE ION, CHLORIDE ION, IMIDAZOLE, ... | Authors: | Jacobs, F.J.F, Brink, A, Helliwell, J.R. | Deposit date: | 2023-08-28 | Release date: | 2024-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Time-series analysis of rhenium(I) organometallic covalent binding to a model protein for drug development. Iucrj, 11, 2024
|
|
5K5N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5k5n by Molmil](/molmil-images/mine/5k5n) | Crystal structure of GSK-3beta complexed with PF-04802367, a highly selective brain-penetrant kinase inhibitor | Descriptor: | 5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide, Glycogen synthase kinase-3 beta, SULFATE ION | Authors: | Kurumbail, R.G, Chang, J.S. | Deposit date: | 2016-05-23 | Release date: | 2016-09-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a Highly Selective Glycogen Synthase Kinase-3 Inhibitor (PF-04802367) That Modulates Tau Phosphorylation in the Brain: Translation for PET Neuroimaging. Angew.Chem.Int.Ed.Engl., 55, 2016
|
|
8QBM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qbm by Molmil](/molmil-images/mine/8qbm) | |
8D13
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d13 by Molmil](/molmil-images/mine/8d13) | Helical ADP-F-actin | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | Authors: | Reynolds, M.J, Alushin, G.M. | Deposit date: | 2022-05-26 | Release date: | 2022-09-07 | Last modified: | 2022-11-23 | Method: | ELECTRON MICROSCOPY (2.43 Å) | Cite: | Bending forces and nucleotide state jointly regulate F-actin structure. Nature, 611, 2022
|
|
5KE0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ke0 by Molmil](/molmil-images/mine/5ke0) | Discovery of 1-1H-Pyrazolo 4,3-c pyridine-6-yl urea Inhibitors of Extracellular Signal Regulated Kinase ERK for the Treatment of Cancers | Descriptor: | 1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Hruza, A, Lim, J. | Deposit date: | 2016-06-09 | Release date: | 2016-07-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Discovery of 1-(1H-Pyrazolo[4,3-c]pyridin-6-yl)urea Inhibitors of Extracellular Signal-Regulated Kinase (ERK) for the Treatment of Cancers. J.Med.Chem., 59, 2016
|
|
5K8S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5k8s by Molmil](/molmil-images/mine/5k8s) | cAMP bound PfPKA-R (297-441) | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, CAMP-dependent protein kinase regulatory subunit | Authors: | Littler, D.R, Gilson, P.R, Crabb, B.S, Rossjohn, J.J. | Deposit date: | 2016-05-31 | Release date: | 2016-10-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Disrupting the Allosteric Interaction between the Plasmodium falciparum cAMP-dependent Kinase and Its Regulatory Subunit. J. Biol. Chem., 291, 2016
|
|
7QGP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qgp by Molmil](/molmil-images/mine/7qgp) | STK10 (LOK) bound to Macrocycle CKJB51 | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea, CHLORIDE ION, ... | Authors: | Berger, B.-T, Schroeder, M, Kraemer, A, Schwalm, M.P, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-12-09 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | STK10 bound to CKJB51 To Be Published
|
|
8QBL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qbl by Molmil](/molmil-images/mine/8qbl) | |
8QBK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qbk by Molmil](/molmil-images/mine/8qbk) | |
5H1Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5h1z by Molmil](/molmil-images/mine/5h1z) | CYP153D17 from Sphingomonas sp. PAMC 26605 | Descriptor: | DODECANE, PROTOPORPHYRIN IX CONTAINING FE, putative CYP alkane hydroxylase CYP153D17 | Authors: | Lee, C.W, Lee, J.H. | Deposit date: | 2016-10-13 | Release date: | 2017-01-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal Structure of a Putative Cytochrome P450 Alkane Hydroxylase (CYP153D17) from Sphingomonas sp. PAMC 26605 and Its Conformational Substrate Binding Int J Mol Sci, 17, 2016
|
|
5H28
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5h28 by Molmil](/molmil-images/mine/5h28) | |
7QUE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7que by Molmil](/molmil-images/mine/7que) | The STK17A (DRAK1) Kinase Domain Bound to CKJB68 | Descriptor: | Serine/threonine-protein kinase 17A, ~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S. | Deposit date: | 2022-01-17 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles. J.Med.Chem., 65, 2022
|
|
8D17
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d17 by Molmil](/molmil-images/mine/8d17) | Straight ADP-F-actin 1 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | Authors: | Reynolds, M.J, Alushin, G.M. | Deposit date: | 2022-05-26 | Release date: | 2022-09-07 | Last modified: | 2022-11-23 | Method: | ELECTRON MICROSCOPY (3.69 Å) | Cite: | Bending forces and nucleotide state jointly regulate F-actin structure. Nature, 611, 2022
|
|
8CX5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cx5 by Molmil](/molmil-images/mine/8cx5) | Crystal Structure of small molecule alpha,beta-ketoamide 4 covalently bound to K-Ras(G12R) | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION, ... | Authors: | Zhang, Z, Morstein, J, Ecker, A, Guiley, K.Z, Shokat, K.M. | Deposit date: | 2022-05-19 | Release date: | 2022-08-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Chemoselective Covalent Modification of K-Ras(G12R) with a Small Molecule Electrophile. J.Am.Chem.Soc., 144, 2022
|
|
7QUF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7quf by Molmil](/molmil-images/mine/7quf) | The STK17A (DRAK1) Kinase Domain Bound to CK156 | Descriptor: | Serine/threonine-protein kinase 17A, ~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C, Hanke, T, Knapp, S. | Deposit date: | 2022-01-17 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles. J.Med.Chem., 65, 2022
|
|
5KDY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kdy by Molmil](/molmil-images/mine/5kdy) | |
8QA2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qa2 by Molmil](/molmil-images/mine/8qa2) | |
5KHJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5khj by Molmil](/molmil-images/mine/5khj) | HCN2 CNBD in complex with uridine-3', 5'-cyclic monophosphate (cUMP) | Descriptor: | Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2, Uridine-3',5'-cyclic monophosphate | Authors: | Ng, L.C.T, Putrenko, I, Baronas, V, Van Petegem, F, Accili, E.A. | Deposit date: | 2016-06-14 | Release date: | 2016-09-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Cyclic Purine and Pyrimidine Nucleotides Bind to the HCN2 Ion Channel and Variably Promote C-Terminal Domain Interactions and Opening. Structure, 24, 2016
|
|
8Q9Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8q9z by Molmil](/molmil-images/mine/8q9z) | |
5KHK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5khk by Molmil](/molmil-images/mine/5khk) | HCN2 CNBD in complex with 2-aminopurine riboside-3', 5'-cyclic monophosphate (2-NH2-cPuMP) | Descriptor: | 2-Aminopurine riboside-3',5'-cyclic monophosphate, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 | Authors: | Ng, L.C.T, Putrenko, I, Baronas, V, Van Petegem, F, Accili, E.A. | Deposit date: | 2016-06-14 | Release date: | 2016-09-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Cyclic Purine and Pyrimidine Nucleotides Bind to the HCN2 Ion Channel and Variably Promote C-Terminal Domain Interactions and Opening. Structure, 24, 2016
|
|
8D16
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d16 by Molmil](/molmil-images/mine/8d16) | Bent ADP-Pi-F-actin | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | Authors: | Reynolds, M.J, Alushin, G.M. | Deposit date: | 2022-05-26 | Release date: | 2022-09-07 | Last modified: | 2022-11-23 | Method: | ELECTRON MICROSCOPY (3.71 Å) | Cite: | Bending forces and nucleotide state jointly regulate F-actin structure. Nature, 611, 2022
|
|