5QTV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qtv by Molmil](/molmil-images/mine/5qtv) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
|
|
5QTX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qtx by Molmil](/molmil-images/mine/5qtx) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
|
|
5QTY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qty by Molmil](/molmil-images/mine/5qty) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
|
|
4ZPE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zpe by Molmil](/molmil-images/mine/4zpe) | |
6M19
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6m19 by Molmil](/molmil-images/mine/6m19) | Template lasso peptide C24 mutant W14F | Descriptor: | lasso peptide | Authors: | Liu, X.H, Liu, T, Ma, X.J, Yu, J.H, Yang, D.H, Ma, M. | Deposit date: | 2020-02-25 | Release date: | 2021-03-03 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Rational generation of lasso peptides based on biosynthetic gene mutations and site-selective chemical modifications. Chem Sci, 12, 2021
|
|
7CBO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cbo by Molmil](/molmil-images/mine/7cbo) | Crystal structure of beta-N-acetylhexosaminidase Am0868 from Akkermansia muciniphila in complex with GlcNAc | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-N-acetylhexosaminidase, GLYCEROL, ... | Authors: | Xu, W, Wang, M, Zhang, M. | Deposit date: | 2020-06-13 | Release date: | 2020-08-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural and biochemical analyses of beta-N-acetylhexosaminidase Am0868 from Akkermansia muciniphila involved in mucin degradation. Biochem.Biophys.Res.Commun., 529, 2020
|
|
7CBN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cbn by Molmil](/molmil-images/mine/7cbn) | |
8F6Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8f6q by Molmil](/molmil-images/mine/8f6q) | CryoEM structure of designed modular protein oligomer C8-71 | Descriptor: | C8-71 | Authors: | Redler, R.L, Edman, N.I, Baker, D, Ekiert, D, Bhabha, G. | Deposit date: | 2022-11-17 | Release date: | 2023-11-29 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Modulation of FGF pathway signaling and vascular differentiation using designed oligomeric assemblies. Biorxiv, 2023
|
|
3WLW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3wlw by Molmil](/molmil-images/mine/3wlw) | Molecular Architecture of the ErbB2 Extracellular Domain Homodimer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody H Chain, ... | Authors: | Hu, S, Lou, Z.Y, Guo, Y.J. | Deposit date: | 2013-11-15 | Release date: | 2015-05-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.088 Å) | Cite: | Molecular architecture of the ErbB2 extracellular domain homodimer. Oncotarget, 6, 2015
|
|
7S5B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7s5b by Molmil](/molmil-images/mine/7s5b) | |
3DB8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3db8 by Molmil](/molmil-images/mine/3db8) | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 041 | Descriptor: | 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol, Polo-like kinase 1 | Authors: | Elling, R.A, Hanan, E.J, Lew, W, Romanowski, M.J. | Deposit date: | 2008-05-30 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Design and synthesis of 2-amino-isoxazolopyridines as Polo-like kinase inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
|
|
3LON
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3lon by Molmil](/molmil-images/mine/3lon) | HCV NS3-4a protease domain with ketoamide inhibitor narlaprevir | Descriptor: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, Genome polyprotein, ... | Authors: | Prongay, A.J. | Deposit date: | 2010-02-04 | Release date: | 2011-01-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Candidate selection and preclinical evaluation culminating in the discovery of Narlaprevir (SCH 900518): A potent, selective and orally efficacious second generation HCV NS3 serine protease inhibitor To be Published
|
|
3DBC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dbc by Molmil](/molmil-images/mine/3dbc) | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 257 | Descriptor: | 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide, Polo-like kinase 1 | Authors: | Elling, R.A, Zhu, J, Barr, K.J, Romanowski, M.J. | Deposit date: | 2008-05-31 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
|
|
6INI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ini by Molmil](/molmil-images/mine/6ini) | a glycosyltransferase complex with UDP and the product | Descriptor: | (8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}kaur-16-en-18-oic acid, 1-O-[(8alpha,9beta,10alpha,13alpha)-13-(beta-D-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Zhu, X, Yang, T, Naismith, J.H. | Deposit date: | 2018-10-25 | Release date: | 2019-07-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Hydrophobic recognition allows the glycosyltransferase UGT76G1 to catalyze its substrate in two orientations. Nat Commun, 10, 2019
|
|
3DBE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dbe by Molmil](/molmil-images/mine/3dbe) | |
3DBD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dbd by Molmil](/molmil-images/mine/3dbd) | |
3G36
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3g36 by Molmil](/molmil-images/mine/3g36) | Crystal structure of the human DPY-30-like C-terminal domain | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | Authors: | Wang, X, Lou, Z, Bartlam, M, Rao, Z. | Deposit date: | 2009-02-02 | Release date: | 2009-06-30 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystal structure of the C-terminal domain of human DPY-30-like protein: A component of the histone methyltransferase complex J.Mol.Biol., 390, 2009
|
|
3DBF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dbf by Molmil](/molmil-images/mine/3dbf) | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 562 | Descriptor: | 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpipe ridin-4-yl)benzamide, Polo-like kinase | Authors: | Elling, R.A, Zhu, J, Barr, K.J, Romanowski, M.J. | Deposit date: | 2008-05-31 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
|
|
6INF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6inf by Molmil](/molmil-images/mine/6inf) | a glycosyltransferase complex with UDP | Descriptor: | UDP-glycosyltransferase 76G1, URIDINE-5'-DIPHOSPHATE | Authors: | Zhu, X, Yang, T, Naismith, J.H. | Deposit date: | 2018-10-25 | Release date: | 2019-07-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Hydrophobic recognition allows the glycosyltransferase UGT76G1 to catalyze its substrate in two orientations. Nat Commun, 10, 2019
|
|
5Q0H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5q0h by Molmil](/molmil-images/mine/5q0h) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
|
|
5Q0G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5q0g by Molmil](/molmil-images/mine/5q0g) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
|
|
5Q0E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5q0e by Molmil](/molmil-images/mine/5q0e) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
|
|
5Q0D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5q0d by Molmil](/molmil-images/mine/5q0d) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
|
|
5Q0F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5q0f by Molmil](/molmil-images/mine/5q0f) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
|
|
8W4U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8w4u by Molmil](/molmil-images/mine/8w4u) | human KCNQ2-CaM in complex with PIP2 and HN37 | Descriptor: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate, ... | Authors: | Ma, D, Li, X, Guo, J. | Deposit date: | 2023-08-25 | Release date: | 2023-12-13 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Ligand activation mechanisms of human KCNQ2 channel. Nat Commun, 14, 2023
|
|