5RSC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rsc by Molmil](/molmil-images/mine/5rsc) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003888754 | Descriptor: | 7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RSU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rsu by Molmil](/molmil-images/mine/5rsu) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000002055 | Descriptor: | Non-structural protein 3, salicylamide | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RTB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rtb by Molmil](/molmil-images/mine/5rtb) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000006534965 | Descriptor: | 3-Hydroxyhippuric acid, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RTS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rts by Molmil](/molmil-images/mine/5rts) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000159004 | Descriptor: | 5-phenylpyridine-3-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RU8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ru8 by Molmil](/molmil-images/mine/5ru8) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000154817 | Descriptor: | ISOQUINOLIN-1-AMINE, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RUP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rup by Molmil](/molmil-images/mine/5rup) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004976927 | Descriptor: | Non-structural protein 3, [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RV6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rv6 by Molmil](/molmil-images/mine/5rv6) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158540 | Descriptor: | 1,3-benzodioxole-5-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RVH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rvh by Molmil](/molmil-images/mine/5rvh) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000265642 | Descriptor: | Non-structural protein 3, quinoline-3-carboxylic acid | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RS7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rs7 by Molmil](/molmil-images/mine/5rs7) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000034618676 | Descriptor: | 1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RSS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rss by Molmil](/molmil-images/mine/5rss) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000006691828 | Descriptor: | N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RT9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rt9 by Molmil](/molmil-images/mine/5rt9) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388280 | Descriptor: | 2-hydroxy-5-methylbenzoic acid, DIMETHYL SULFOXIDE, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RTP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rtp by Molmil](/molmil-images/mine/5rtp) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001679336 | Descriptor: | 2-oxidanylidene-2-phenylazanyl-ethanoic acid, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RU7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ru7 by Molmil](/molmil-images/mine/5ru7) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003591110 | Descriptor: | 2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RUM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rum by Molmil](/molmil-images/mine/5rum) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008861082 | Descriptor: | 3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RV3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rv3 by Molmil](/molmil-images/mine/5rv3) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000057162 | Descriptor: | (5-methoxy-1H-indol-3-yl)acetic acid, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
5RVM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rvm by Molmil](/molmil-images/mine/5rvm) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157088 | Descriptor: | 4-HYDROXYBENZAMIDE, Non-structural protein 3 | Authors: | Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-10-02 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
|
|
3ANT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ant by Molmil](/molmil-images/mine/3ant) | Human soluble epoxide hydrolase in complex with a synthetic inhibitor | Descriptor: | 4-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide, Epoxide hydrolase 2 | Authors: | Chiyo, N, Ishii, T, Hourai, S, Yanagi, K. | Deposit date: | 2010-09-08 | Release date: | 2011-01-19 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A practical use of ligand efficiency indices out of the fragment-based approach: ligand efficiency-guided lead identification of soluble epoxide hydrolase inhibitors J.Med.Chem., 54, 2011
|
|
5ROP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rop by Molmil](/molmil-images/mine/5rop) | PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen A12a at Room Temperature | Descriptor: | (2R)-(3-chlorophenyl)(hydroxy)ethanoic acid, Proteinase K, SULFATE ION | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | Deposit date: | 2020-09-23 | Release date: | 2021-05-26 | Last modified: | 2021-06-23 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system. Acta Crystallogr D Struct Biol, 77, 2021
|
|
3AE9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ae9 by Molmil](/molmil-images/mine/3ae9) | Crystal structure of porcine heart mitochondrial complex II bound with N-(3-Pentafluorophenyloxy-phenyl)-2-trifluoromethyl-benzamide | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Harada, S, Sasaki, T, Shindo, M, Kido, Y, Inaoka, D.K, Omori, J, Osanai, A, Sakamoto, K, Mao, J, Matsuoka, S, Inoue, M, Honma, T, Tanaka, A, Kita, K. | Deposit date: | 2010-02-04 | Release date: | 2011-02-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.31 Å) | Cite: | Structural Insights into the Molecular Design of Flutolanil Derivatives Targeted for Fumarate Respiration of Parasite Mitochondria Int J Mol Sci, 16, 2015
|
|
3CX8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3cx8 by Molmil](/molmil-images/mine/3cx8) | |
3CY4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3cy4 by Molmil](/molmil-images/mine/3cy4) | Crystal Structure cation-dependent mannose 6-phosphate receptor at pH 7.4 | Descriptor: | Cation-dependent mannose-6-phosphate receptor, GLYCEROL, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Olson, L.J, Hindsgaul, O, Dahms, N.M, Kim, J.-J.P. | Deposit date: | 2008-04-25 | Release date: | 2008-05-13 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Structural Insights into the Mechanism of pH-dependent Ligand Binding and Release by the Cation-dependent Mannose 6-Phosphate Receptor. J.Biol.Chem., 283, 2008
|
|
3CZN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3czn by Molmil](/molmil-images/mine/3czn) | Golgi alpha-mannosidase II (D204A nucleophile mutant) in complex with GnMan5Gn | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, Alpha-mannosidase 2, ... | Authors: | Shah, N, Rose, D.R. | Deposit date: | 2008-04-29 | Release date: | 2008-06-24 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Golgi alpha-mannosidase II cleaves two sugars sequentially in the same catalytic site. Proc.Natl.Acad.Sci.Usa, 105, 2008
|
|
3CZG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3czg by Molmil](/molmil-images/mine/3czg) | Crystal Structure Analysis of Sucrose hydrolase (SUH)-glucose complex | Descriptor: | Sucrose hydrolase, alpha-D-glucopyranose | Authors: | Kim, M.I, Rhee, S. | Deposit date: | 2008-04-29 | Release date: | 2008-07-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures and mutagenesis of sucrose hydrolase from Xanthomonas axonopodis pv. glycines: insight into the exclusively hydrolytic amylosucrase fold. J.Mol.Biol., 380, 2008
|
|
5RPE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5rpe by Molmil](/molmil-images/mine/5rpe) | PanDDA analysis group deposition -- Proteinase K crystal structure Apo40 | Descriptor: | Proteinase K | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | Deposit date: | 2020-09-23 | Release date: | 2021-05-26 | Last modified: | 2021-06-23 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system. Acta Crystallogr D Struct Biol, 77, 2021
|
|
3D0F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3d0f by Molmil](/molmil-images/mine/3d0f) | Structure of the BIG_1156.2 domain of putative penicillin-binding protein MrcA from Nitrosomonas europaea ATCC 19718 | Descriptor: | GLYCEROL, PHOSPHATE ION, Penicillin-binding 1 transmembrane protein MrcA | Authors: | Cuff, M.E, Mulligan, R, Clancy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2008-05-01 | Release date: | 2008-07-01 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Structure of the BIG_1156.2 domain of putative penicillin-binding protein MrcA from Nitrosomonas europaea ATCC 19718. TO BE PUBLISHED
|
|