6I2D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i2d by Molmil](/molmil-images/mine/6i2d) | |
6T20
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t20 by Molmil](/molmil-images/mine/6t20) | Cryo-EM structure of phalloidin-stabilized F-actin (aged) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | Authors: | Pospich, S, Merino, F, Raunser, S. | Deposit date: | 2019-10-07 | Release date: | 2020-03-04 | Last modified: | 2020-04-15 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Structural Effects and Functional Implications of Phalloidin and Jasplakinolide Binding to Actin Filaments. Structure, 28, 2020
|
|
3EKY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3eky by Molmil](/molmil-images/mine/3eky) | Crystal Structure of wild-type HIV protease in complex with the inhibitor, Atazanavir | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, PHOSPHATE ION, ... | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2008-09-19 | Release date: | 2009-09-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
|
|
3EL9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3el9 by Molmil](/molmil-images/mine/3el9) | Crystal structure of atazanavir (ATV) in complex with a multidrug HIV-1 protease (V82T/I84V) | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, ACETATE ION, ... | Authors: | Prabu-Jeyabalan, M, King, N, Schiffer, C. | Deposit date: | 2008-09-21 | Release date: | 2009-09-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
|
|
6T6D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t6d by Molmil](/molmil-images/mine/6t6d) | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 | Descriptor: | 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide, Activin receptor type I, SULFATE 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: | 2019-10-18 | Release date: | 2019-10-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma. J.Med.Chem., 63, 2020
|
|
8BPI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bpi by Molmil](/molmil-images/mine/8bpi) | |
5E4Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5e4q by Molmil](/molmil-images/mine/5e4q) | |
6UVR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uvr by Molmil](/molmil-images/mine/6uvr) | |
3EOA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3eoa by Molmil](/molmil-images/mine/3eoa) | |
6UWB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uwb by Molmil](/molmil-images/mine/6uwb) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08513 | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2019-11-05 | Release date: | 2020-11-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro. Antimicrob.Agents Chemother., 66, 2022
|
|
6V6M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v6m by Molmil](/molmil-images/mine/6v6m) | Crystal structure of an inactive state of GMPPNP-bound RhoA | Descriptor: | 1,4-DIETHYLENE DIOXIDE, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Lin, Y, Zheng, Y. | Deposit date: | 2019-12-05 | Release date: | 2020-12-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Structure of an inactive conformation of GTP-bound RhoA GTPase. Structure, 29, 2021
|
|
6V6U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v6u by Molmil](/molmil-images/mine/6v6u) | |
3EQB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3eqb by Molmil](/molmil-images/mine/3eqb) | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Ohren, J.F, Pavlovsky, A, Zhang, E. | Deposit date: | 2008-09-30 | Release date: | 2008-11-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | 2-Alkylamino- and alkoxy-substituted 2-amino-1,3,4-oxadiazoles-O-Alkyl benzohydroxamate esters replacements retain the desired inhibition and selectivity against MEK (MAP ERK kinase). Bioorg.Med.Chem.Lett., 18, 2008
|
|
3EV3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ev3 by Molmil](/molmil-images/mine/3ev3) | Crystal Structure of Ribonuclease A in 70% t-Butanol | Descriptor: | Ribonuclease pancreatic, TERTIARY-BUTYL ALCOHOL | Authors: | Dechene, M, Wink, G, Smith, M, Swartz, P, Mattos, C. | Deposit date: | 2008-10-12 | Release date: | 2009-06-23 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Multiple solvent crystal structures of ribonuclease A: An assessment of the method Proteins, 76, 2009
|
|
3ETQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3etq by Molmil](/molmil-images/mine/3etq) | |
5ER2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5er2 by Molmil](/molmil-images/mine/5er2) | High-resolution X-ray diffraction study of the complex between endothiapepsin and an oligopeptide inhibitor. the analysis of the inhibitor binding and description of the rigid body shift in the enzyme | Descriptor: | 6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-norleucyl-L-phenylalanine, ENDOTHIAPEPSIN | Authors: | Sali, A, Veerapandian, B, Cooper, J.B, Foundling, S.I, Hoover, D.J, Blundell, T.L. | Deposit date: | 1991-01-02 | Release date: | 1991-04-15 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High-resolution X-ray diffraction study of the complex between endothiapepsin and an oligopeptide inhibitor: the analysis of the inhibitor binding and description of the rigid body shift in the enzyme. EMBO J., 8, 1989
|
|
3E3B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3e3b by Molmil](/molmil-images/mine/3e3b) | |
5ESG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5esg by Molmil](/molmil-images/mine/5esg) | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) G73E mutant complexed with itraconazole | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sagatova, A, Keniya, M.V, Wilson, R.K, Sabherwal, M, Tyndall, J.D.A, Monk, B.C. | Deposit date: | 2015-11-16 | Release date: | 2016-11-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.981 Å) | Cite: | Impact of Homologous Resistance Mutations from Pathogenic Yeast on Saccharomyces cerevisiae Lanosterol 14 alpha-Demethylase. Antimicrob.Agents Chemother., 62, 2018
|
|
6VDW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vdw by Molmil](/molmil-images/mine/6vdw) | Crystal Structure of Dehaloperoxidase B in Complex with cofactor Manganese(III) Porphyrin and Substrate 4-nitrophenol | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dehaloperoxidase B, ... | Authors: | Ghiladi, R.A, de Serrano, V.S, McGuire, A, Malewschik, T. | Deposit date: | 2019-12-27 | Release date: | 2020-12-30 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Nonnative Heme Incorporation into Multifunctional Globin Increases Peroxygenase Activity an Order and Magnitude Compared to Native Enzyme To Be Published
|
|
3E5L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3e5l by Molmil](/molmil-images/mine/3e5l) | Crystal structure of CYP105P1 H72A mutant | Descriptor: | Cytochrome P450 (Cytochrome P450 hydroxylase), PROTOPORPHYRIN IX CONTAINING FE | Authors: | Xu, L.H, Fushinobu, S, Ikeda, H, Wakagi, T, Shoun, H. | Deposit date: | 2008-08-14 | Release date: | 2008-12-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structures of cytochrome P450 105P1 from Streptomyces avermitilis: conformational flexibility and histidine ligation state J.Bacteriol., 191, 2009
|
|
6I2B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i2b by Molmil](/molmil-images/mine/6i2b) | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and RKp117 | Descriptor: | UPF0418 protein FAM164A, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, beta-D-ribopyranose, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2018-11-01 | Release date: | 2019-05-15 | Last modified: | 2021-03-17 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
|
|
5EKN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ekn by Molmil](/molmil-images/mine/5ekn) | Crystal structure of MAPK13 complex with inhibitor | Descriptor: | 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-ylsulfanyl)phenyl]urea, Mitogen-activated protein kinase 13 | Authors: | Brett, T.J, Miller, C.A, Yurtsever, Z. | Deposit date: | 2015-11-03 | Release date: | 2016-07-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.594 Å) | Cite: | First comprehensive structural and biophysical analysis of MAPK13 inhibitors targeting DFG-in and DFG-out binding modes. Biochim.Biophys.Acta, 1860, 2016
|
|
3EJH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ejh by Molmil](/molmil-images/mine/3ejh) | Crystal Structure of the Fibronectin 8-9FnI Domain Pair in Complex with a Type-I Collagen Peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Collagen type-I a1 chain, Fibronectin, ... | Authors: | Erat, M.C, Lowe, E.D, Campbell, I.D, Vakonakis, I. | Deposit date: | 2008-09-18 | Release date: | 2009-02-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification and structural analysis of type I collagen sites in complex with fibronectin fragments. Proc.Natl.Acad.Sci.USA, 106, 2009
|
|
6I4V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i4v by Molmil](/molmil-images/mine/6i4v) | |
5EM4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5em4 by Molmil](/molmil-images/mine/5em4) | Structure of CYP2B4 F244W in a ligand free conformation | Descriptor: | 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Shah, M.B, Stout, C.D, Halpert, J.R. | Deposit date: | 2015-11-05 | Release date: | 2016-03-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.02 Å) | Cite: | Coumarin Derivatives as Substrate Probes of Mammalian Cytochromes P450 2B4 and 2B6: Assessing the Importance of 7-Alkoxy Chain Length, Halogen Substitution, and Non-Active Site Mutations. Biochemistry, 55, 2016
|
|