8DYL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dyl by Molmil](/molmil-images/mine/8dyl) | Crystal structure of human methylmalonyl-CoA mutase bound to aquocobalamin | Descriptor: | COBALAMIN, GLYCEROL, Methylmalonyl-CoA mutase, ... | Authors: | Mascarenhas, R.N, Gouda, H, Banerjee, R. | Deposit date: | 2022-08-04 | Release date: | 2023-07-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Bivalent molecular mimicry by ADP protects metal redox state and promotes coenzyme B 12 repair. Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
6N9P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6n9p by Molmil](/molmil-images/mine/6n9p) | |
5KJN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kjn by Molmil](/molmil-images/mine/5kjn) | SMYD2 in complex with AZ506 | Descriptor: | (R,R)-2,3-BUTANEDIOL, 5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide, N-lysine methyltransferase SMYD2, ... | Authors: | Ferguson, A. | Deposit date: | 2016-06-20 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Design, Synthesis, and Biological Activity of Substrate Competitive SMYD2 Inhibitors. J. Med. Chem., 59, 2016
|
|
5KJM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kjm by Molmil](/molmil-images/mine/5kjm) | SMYD2 in complex with AZ931 | Descriptor: | 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide, N-lysine methyltransferase SMYD2, S-ADENOSYLMETHIONINE, ... | Authors: | Ferguson, A. | Deposit date: | 2016-06-20 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Design, Synthesis, and Biological Activity of Substrate Competitive SMYD2 Inhibitors. J. Med. Chem., 59, 2016
|
|
6O3V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o3v by Molmil](/molmil-images/mine/6o3v) | Crystal structure for RVA-VP3 | Descriptor: | 1,2-ETHANEDIOL, GUANOSINE-5'-MONOPHOSPHATE, Protein VP3, ... | Authors: | Kumar, D, Yu, X, Wang, Z, Hu, L, Prasad, V. | Deposit date: | 2019-02-27 | Release date: | 2020-03-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | 2.7 angstrom cryo-EM structure of rotavirus core protein VP3, a unique capping machine with a helicase activity. Sci Adv, 6, 2020
|
|
6OMU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6omu by Molmil](/molmil-images/mine/6omu) | Structure of human Bruton's Tyrosine Kinase in complex with Evobrutinib | Descriptor: | 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one, CHLORIDE ION, Tyrosine-protein kinase BTK | Authors: | Mochalkin, I, Gardberg, A.S. | Deposit date: | 2019-04-19 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Discovery of Evobrutinib: An Oral, Potent, and Highly Selective, Covalent Bruton's Tyrosine Kinase (BTK) Inhibitor for the Treatment of Immunological Diseases. J.Med.Chem., 62, 2019
|
|
7MRZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mrz by Molmil](/molmil-images/mine/7mrz) | Structure of GDF11 bound to fused ActRIIB-ECD and Alk4-ECD with Anti-ActRIIB Fab fragment | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Activin receptor type-2B,Activin receptor type-1B, Fab Heavy Chain, ... | Authors: | Goebel, E.J, Kattamuri, C, Gipson, G.R, Thompson, T.B. | Deposit date: | 2021-05-10 | Release date: | 2022-01-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structures of activin ligand traps using natural sets of type I and type II TGF beta receptors. Iscience, 25, 2022
|
|
6MAC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mac by Molmil](/molmil-images/mine/6mac) | Ternary structure of GDF11 bound to ActRIIB-ECD and Alk5-ECD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Activin receptor type-2B, Growth/differentiation factor 11, ... | Authors: | Goebel, E.J, Thompson, T.B. | Deposit date: | 2018-08-27 | Release date: | 2019-07-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structural characterization of an activin class ternary receptor complex reveals a third paradigm for receptor specificity. Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
6WEG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6weg by Molmil](/molmil-images/mine/6weg) | |
8HIO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hio by Molmil](/molmil-images/mine/8hio) | Cryo-EM structure of the Cas12m2-crRNA binary complex | Descriptor: | Cas12m2, MAGNESIUM ION, RNA (56-MER), ... | Authors: | Omura, N.S, Nakagawa, R, Wu, Y.W, Sudfeld, C, Warren, V.R, Hirano, H, Kusakizako, T, Kise, Y, Lebbink, H.G.J, Itoh, Y, Oost, V.D.J, Nureki, O. | Deposit date: | 2022-11-21 | Release date: | 2023-04-12 | Last modified: | 2023-08-30 | Method: | ELECTRON MICROSCOPY (3.73 Å) | Cite: | Mechanistic and evolutionary insights into a type V-M CRISPR-Cas effector enzyme. Nat.Struct.Mol.Biol., 30, 2023
|
|
8HHM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hhm by Molmil](/molmil-images/mine/8hhm) | Cryo-EM structure of the Cas12m2-crRNA-target DNA ternary complex intermediate state | Descriptor: | Cas12m2, DNA (36-MER), MAGNESIUM ION, ... | Authors: | Omura, N.S, Nakagawa, R, Wu, Y.W, Sudfeld, C, Warren, V.R, Hirano, H, Kusakizako, T, Kise, Y, Lebbink, H.G.J, Itoh, Y, Oost, V.D.J, Nureki, O. | Deposit date: | 2022-11-16 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.08 Å) | Cite: | Mechanistic and evolutionary insights into a type V-M CRISPR-Cas effector enzyme. Nat.Struct.Mol.Biol., 30, 2023
|
|
8HHL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hhl by Molmil](/molmil-images/mine/8hhl) | Cryo-EM structure of the Cas12m2-crRNA-target DNA full R-loop complex | Descriptor: | Cas12m2, MAGNESIUM ION, NTS (36-MER), ... | Authors: | Omura, N.S, Nakagawa, R, Wu, Y.W, Sudfeld, C, Warren, V.R, Hirano, H, Kusakizako, T, Kise, Y, Lebbink, H.G.J, Itoh, Y, Oost, V.D.J, Nureki, O. | Deposit date: | 2022-11-16 | Release date: | 2023-04-12 | Last modified: | 2023-08-30 | Method: | ELECTRON MICROSCOPY (2.87 Å) | Cite: | Mechanistic and evolutionary insights into a type V-M CRISPR-Cas effector enzyme. Nat.Struct.Mol.Biol., 30, 2023
|
|
6DI1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6di1 by Molmil](/molmil-images/mine/6di1) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT FRAGMENT LIGAND | Descriptor: | 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide, Tyrosine-protein kinase BTK | Authors: | Jiang, X. | Deposit date: | 2018-05-22 | Release date: | 2018-10-17 | Last modified: | 2018-10-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk. Bioorg. Med. Chem. Lett., 28, 2018
|
|
6DI0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6di0 by Molmil](/molmil-images/mine/6di0) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | Descriptor: | 6-(cyclohexylamino)pyridine-3-carboxamide, Tyrosine-protein kinase BTK | Authors: | MOCHALKIN, I. | Deposit date: | 2018-05-22 | Release date: | 2018-10-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk. Bioorg. Med. Chem. Lett., 28, 2018
|
|
7R60
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r60 by Molmil](/molmil-images/mine/7r60) | BTK in complex with 18A | Descriptor: | 2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2021-06-22 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity. Chemmedchem, 16, 2021
|
|
7R61
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r61 by Molmil](/molmil-images/mine/7r61) | BTK in complex with 25A | Descriptor: | 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2021-06-22 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity. Chemmedchem, 16, 2021
|
|
6DI9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6di9 by Molmil](/molmil-images/mine/6di9) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | Descriptor: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | GARDBERG, A. | Deposit date: | 2018-05-23 | Release date: | 2018-09-05 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit. Bioorg. Med. Chem. Lett., 28, 2018
|
|
6DL7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dl7 by Molmil](/molmil-images/mine/6dl7) | Human mitochondrial ClpP in complex with ONC201 (TIC10) | Descriptor: | 7-benzyl-4-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(4H)-one, ATP-dependent Clp protease proteolytic subunit, mitochondrial | Authors: | Halgas, O, Zarabi, S.F, Schimmer, A, Pai, E.F. | Deposit date: | 2018-05-31 | Release date: | 2019-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mitochondrial ClpP-Mediated Proteolysis Induces Selective Cancer Cell Lethality. Cancer Cell, 35, 2019
|
|
6DI5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6di5 by Molmil](/molmil-images/mine/6di5) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | Descriptor: | 2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2018-05-22 | Release date: | 2018-09-05 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit. Bioorg. Med. Chem. Lett., 28, 2018
|
|
4X08
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4x08 by Molmil](/molmil-images/mine/4x08) | Structure of H128N/ECP mutant in complex with sulphate anions at 1.34 Angstroms. | Descriptor: | Eosinophil cationic protein, SULFATE ION | Authors: | Blanco, J.A, Garcia, J.M, Salazar, V.A, Sanchez, D, Moussauoi, M, Boix, E. | Deposit date: | 2014-11-21 | Release date: | 2015-10-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Structure of H128N/ECP mutant in complex with sulphate anions at 1.34 Angstroms. To Be Published
|
|
7NIU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7niu by Molmil](/molmil-images/mine/7niu) | |
7NIV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7niv by Molmil](/molmil-images/mine/7niv) | Nanodisc reconstituted human ABCB4 in complex with 4B1-Fab and QA2-Fab (phosphatidylcholine-bound, occluded conformation) | Descriptor: | 1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 4B1 Fab-fragment light chain, CHOLESTEROL, ... | Authors: | Nosol, K, Locher, K.P. | Deposit date: | 2021-02-14 | Release date: | 2021-08-25 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structures of ABCB4 provide insight into phosphatidylcholine translocation. Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
7NIW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7niw by Molmil](/molmil-images/mine/7niw) | Nanodisc reconstituted human ABCB4 in complex with 4B1-Fab (posaconazole-bound, inward-open conformation) | Descriptor: | 1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 4B1 Fab-fragment heavy chain, 4B1 Fab-fragment light chain, ... | Authors: | Nosol, K, Locher, K.P. | Deposit date: | 2021-02-14 | Release date: | 2021-08-25 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structures of ABCB4 provide insight into phosphatidylcholine translocation. Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
8C8P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8c8p by Molmil](/molmil-images/mine/8c8p) | |
6DI3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6di3 by Molmil](/molmil-images/mine/6di3) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | Descriptor: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, Tyrosine-protein kinase BTK | Authors: | GARDBERG, A. | Deposit date: | 2018-05-22 | Release date: | 2018-09-05 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit. Bioorg. Med. Chem. Lett., 28, 2018
|
|