8BHN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bhn by Molmil](/molmil-images/mine/8bhn) | |
8BIM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bim by Molmil](/molmil-images/mine/8bim) | |
8BGH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bgh by Molmil](/molmil-images/mine/8bgh) | |
8BF7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bf7 by Molmil](/molmil-images/mine/8bf7) | |
8BIL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bil by Molmil](/molmil-images/mine/8bil) | |
1NDZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ndz by Molmil](/molmil-images/mine/1ndz) | Crystal Structure of Adenosine Deaminase Complexed with FR235999 | Descriptor: | 1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMIDAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine Deaminase, ZINC ION | Authors: | Kinoshita, T. | Deposit date: | 2002-12-09 | Release date: | 2003-12-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A highly potent non-nucleoside adenosine deaminase inhibitor: efficient drug discovery by intentional lead hybridization J.Am.Chem.Soc., 126, 2004
|
|
1NDW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ndw by Molmil](/molmil-images/mine/1ndw) | Crystal Structure of Adenosine Deaminase Complexed with FR221647 | Descriptor: | 1-((1R)-1-(HYDROXYMETHYL)-3-PHENYLPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine Deaminase, ZINC ION | Authors: | Kinoshita, T. | Deposit date: | 2002-12-09 | Release date: | 2003-12-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A highly potent non-nucleoside adenosine deaminase inhibitor: efficient drug discovery by intentional lead hybridization J.Am.Chem.Soc., 126, 2004
|
|
2VNY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2vny by Molmil](/molmil-images/mine/2vny) | Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)amine | Descriptor: | 1-(9H-purin-6-yl)piperidin-4-amine, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | Deposit date: | 2008-02-08 | Release date: | 2008-04-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration. J.Med.Chem., 51, 2008
|
|
8DYH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dyh by Molmil](/molmil-images/mine/8dyh) | IL17A homodimer bound to Compound 6 | Descriptor: | (5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine, GLYCEROL, Interleukin-17A | Authors: | Argiriadi, M.A, Goedken, E.R. | Deposit date: | 2022-08-04 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022
|
|
8DV1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dv1 by Molmil](/molmil-images/mine/8dv1) | SARS-CoV-2 Wuhan-hu-1-Spike-RBD bound to linker variant of affinity matured ACE2 mimetic CVD432 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2,Immunoglobulin gamma-1 heavy chain fusion,Immunoglobulin gamma-1 heavy chain, Spike glycoprotein | Authors: | QCRG Structural Biology Consortium, Remesh, S.G, Merz, G.E, Brilot, A.F, Chio, U, Verba, K.A. | Deposit date: | 2022-07-27 | Release date: | 2022-08-31 | Last modified: | 2023-03-15 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Computational pipeline provides mechanistic understanding of Omicron variant of concern neutralizing engineered ACE2 receptor traps. Structure, 31, 2023
|
|
8DYI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dyi by Molmil](/molmil-images/mine/8dyi) | IL17A homodimer bound to Compound 5 | Descriptor: | (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine, Interleukin-17A | Authors: | Argiriadi, M.A, Goedken, E.R. | Deposit date: | 2022-08-04 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022
|
|
8DYF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dyf by Molmil](/molmil-images/mine/8dyf) | IL17A homodimer bound to Compound 10 | Descriptor: | (5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid, Interleukin-17A | Authors: | Argiriadi, M.A, Goedken, E.R. | Deposit date: | 2022-08-04 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site. Sci Rep, 12, 2022
|
|
8DV2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dv2 by Molmil](/molmil-images/mine/8dv2) | SARS-CoV-2 Wuhan-hu-1-Spike-RBD bound to computationally engineered ACE2 mimetic CVD293 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2,Immunoglobulin gamma-1 heavy chain fusion, Spike glycoprotein | Authors: | QCRG Structural Biology Consortium, Remesh, S.G, Merz, G.E, Brilot, A.F, Chio, U, Verba, K.A. | Deposit date: | 2022-07-27 | Release date: | 2022-08-31 | Last modified: | 2023-03-15 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Computational pipeline provides mechanistic understanding of Omicron variant of concern neutralizing engineered ACE2 receptor traps. Structure, 31, 2023
|
|
8PT5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pt5 by Molmil](/molmil-images/mine/8pt5) | ERK2 covelently bound to RU187 cyclohexenone based inhibitor | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Sok, P, Poti, A, Remenyi, A. | Deposit date: | 2023-07-13 | Release date: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold To Be Published
|
|
2V9V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2v9v by Molmil](/molmil-images/mine/2v9v) | Crystal Structure of Moorella thermoacetica SelB(377-511) | Descriptor: | CHLORIDE ION, SELENOCYSTEINE-SPECIFIC ELONGATION FACTOR, SODIUM ION | Authors: | Ganichkin, O, Wahl, M.C. | Deposit date: | 2007-08-27 | Release date: | 2007-09-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Conformational Switches in Winged-Helix Domains 1 and 2 of Bacterial Translation Elongation Factor Selb. Acta Crystallogr.,Sect.D, 63, 2007
|
|
8PSY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8psy by Molmil](/molmil-images/mine/8psy) | ERK2 covelently bound to RU68 cyclohexenone based inhibitor | Descriptor: | AMP PHOSPHORAMIDATE, Mitogen-activated protein kinase 1, ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate | Authors: | Sok, P, Poti, A, Remenyi, A, Gogl, G. | Deposit date: | 2023-07-13 | Release date: | 2024-07-24 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold To Be Published
|
|
8PSW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8psw by Molmil](/molmil-images/mine/8psw) | ERK2 covalently bound to RU67 cyclohexenone based inhibitor | Descriptor: | AMP PHOSPHORAMIDATE, Mitogen-activated protein kinase 1, ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate | Authors: | Sok, P, Poti, A, Remenyi, A, Gogl, G. | Deposit date: | 2023-07-13 | Release date: | 2024-07-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold To Be Published
|
|
1OSV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1osv by Molmil](/molmil-images/mine/1osv) | STRUCTURAL BASIS FOR BILE ACID BINDING AND ACTIVATION OF THE NUCLEAR RECEPTOR FXR | Descriptor: | 6-ETHYL-CHENODEOXYCHOLIC ACID, Bile acid receptor, Nuclear receptor coactivator 2 | Authors: | Mi, L.Z, Devarakonda, S, Harp, J.M, Han, Q, Pellicciari, R, Willson, T.M, Khorasanizadeh, S, Rastinejad, F. | Deposit date: | 2003-03-20 | Release date: | 2004-03-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Basis for Bile Acid Binding and Activation of the Nuclear Receptor FXR Mol.Cell, 11, 2003
|
|
8PT1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pt1 by Molmil](/molmil-images/mine/8pt1) | ERK2 covelently bound to RU76 cyclohexenone based inhibitor | Descriptor: | Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ~{O}1-methyl ~{O}3-(phenylmethyl) (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate | Authors: | Sok, P, Poti, A, Remenyi, A, Gogl, G. | Deposit date: | 2023-07-13 | Release date: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold To Be Published
|
|
8PT3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pt3 by Molmil](/molmil-images/mine/8pt3) | ERK2 covelently bound to RU77 cyclohexenone based inhibitor | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Sok, P, Poti, A, Remenyi, A. | Deposit date: | 2023-07-13 | Release date: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold To Be Published
|
|
8PST
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pst by Molmil](/molmil-images/mine/8pst) | ERK2 covelently bound to RU60 cyclohexenone based inhibitor | Descriptor: | AMP PHOSPHORAMIDATE, Mitogen-activated protein kinase 1, ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate | Authors: | Sok, P, Poti, A, Remenyi, A, Gogl, G. | Deposit date: | 2023-07-13 | Release date: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold To Be Published
|
|
1PDV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pdv by Molmil](/molmil-images/mine/1pdv) | |
1PFB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pfb by Molmil](/molmil-images/mine/1pfb) | Structural Basis for specific binding of polycomb chromodomain to histone H3 methylated at K27 | Descriptor: | ACETIC ACID, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Min, J.R, Zhang, Y, Xu, R.-M. | Deposit date: | 2003-05-24 | Release date: | 2003-10-07 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural basis for specific binding of Polycomb chromodomain to histone H3 methylated at Lys 27. Genes Dev., 17, 2003
|
|
8DVR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dvr by Molmil](/molmil-images/mine/8dvr) | Cryo-EM structure of RIG-I bound to the end of p3SLR30 (+AMPPNP) | Descriptor: | Antiviral innate immune response receptor RIG-I, GUANOSINE-5'-TRIPHOSPHATE, ZINC ION, ... | Authors: | Wang, W, Pyle, A.M. | Deposit date: | 2022-07-29 | Release date: | 2022-11-02 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | The RIG-I receptor adopts two different conformations for distinguishing host from viral RNA ligands. Mol.Cell, 82, 2022
|
|
8DT4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dt4 by Molmil](/molmil-images/mine/8dt4) | X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime MMB4 (POX-hAChE-MMB4) | Descriptor: | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}, Acetylcholinesterase, DIETHYL PHOSPHONATE, ... | Authors: | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | Deposit date: | 2022-07-25 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering. Structure, 30, 2022
|
|