5IF2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5if2 by Molmil](/molmil-images/mine/5if2) | |
5IFD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ifd by Molmil](/molmil-images/mine/5ifd) | |
5IF8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5if8 by Molmil](/molmil-images/mine/5if8) | |
5IFB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ifb by Molmil](/molmil-images/mine/5ifb) | |
5IF7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5if7 by Molmil](/molmil-images/mine/5if7) | |
5IF5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5if5 by Molmil](/molmil-images/mine/5if5) | |
5IFC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ifc by Molmil](/molmil-images/mine/5ifc) | |
5K0T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5k0t by Molmil](/molmil-images/mine/5k0t) | |
5K0S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5k0s by Molmil](/molmil-images/mine/5k0s) | |
3ER3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3er3 by Molmil](/molmil-images/mine/3er3) | The active site of aspartic proteinases | Descriptor: | 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-norleucylphenylalanine, ENDOTHIAPEPSIN | Authors: | Al-Karadaghi, S, Cooper, J.B, Veerapandian, B, Hoover, D, Blundell, T.L. | Deposit date: | 1991-01-02 | Release date: | 1991-04-15 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Active Site of Aspartic Proteinases FEBS Lett., 174, 1984
|
|
6BKW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bkw by Molmil](/molmil-images/mine/6bkw) | BTK complex with compound 12 | Descriptor: | GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ... | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | Deposit date: | 2017-11-09 | Release date: | 2018-11-07 | Last modified: | 2019-03-27 | Method: | X-RAY DIFFRACTION (1.499 Å) | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
|
|
6BQA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bqa by Molmil](/molmil-images/mine/6bqa) | BRD9 bromodomain in complex with 3-(6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide | Descriptor: | 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide, Bromodomain-containing protein 9 | Authors: | Murray, J.M, Tang, Y. | Deposit date: | 2017-11-27 | Release date: | 2018-11-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.031 Å) | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
|
|
6BKE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bke by Molmil](/molmil-images/mine/6bke) | BTK complex with compound 10 | Descriptor: | N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L, Wang, G.X. | Deposit date: | 2017-11-08 | Release date: | 2018-11-07 | Last modified: | 2019-03-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
|
|
6BLN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bln by Molmil](/molmil-images/mine/6bln) | BTK complex with compound 13 | Descriptor: | GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ... | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | Deposit date: | 2017-11-10 | Release date: | 2018-11-07 | Last modified: | 2019-03-27 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
|
|
6BQD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bqd by Molmil](/molmil-images/mine/6bqd) | TAF1-BD2 bromodomain in complex with (E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide | Descriptor: | 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1 | Authors: | Murray, J.M, Tang, Y. | Deposit date: | 2017-11-27 | Release date: | 2019-02-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.136 Å) | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
|
|
6BIK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bik by Molmil](/molmil-images/mine/6bik) | BTK complex with compound 7 | Descriptor: | 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide, GLYCEROL, SULFATE ION, ... | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | Deposit date: | 2017-11-02 | Release date: | 2018-11-07 | Last modified: | 2019-03-27 | Method: | X-RAY DIFFRACTION (1.901 Å) | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
|
|
6BKH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bkh by Molmil](/molmil-images/mine/6bkh) | BTK complex with compound 11 | Descriptor: | N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | Deposit date: | 2017-11-08 | Release date: | 2018-11-07 | Last modified: | 2019-03-27 | Method: | X-RAY DIFFRACTION (1.792 Å) | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
|
|
6C87
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c87 by Molmil](/molmil-images/mine/6c87) | |
4YET
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yet by Molmil](/molmil-images/mine/4yet) | X-ray crystal structure of superoxide dismutase from Babesia bovis solved by Sulfur SAD | Descriptor: | FE (III) ION, Superoxide dismutase | Authors: | Fairman, J.W, Clifton, M.C, Abendroth, J, Edwards, T.E, Lorimer, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2015-02-24 | Release date: | 2015-04-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Iron superoxide dismutases in eukaryotic pathogens: new insights from Apicomplexa and Trypanosoma structures. Acta Crystallogr.,Sect.F, 71, 2015
|
|
1BKS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1bks by Molmil](/molmil-images/mine/1bks) | TRYPTOPHAN SYNTHASE (E.C.4.2.1.20) FROM SALMONELLA TYPHIMURIUM | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, TRYPTOPHAN SYNTHASE | Authors: | Hyde, C.C. | Deposit date: | 1998-07-10 | Release date: | 1999-03-23 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Exchange of K+ or Cs+ for Na+ induces local and long-range changes in the three-dimensional structure of the tryptophan synthase alpha2beta2 complex. Biochemistry, 35, 1996
|
|
1IOB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1iob by Molmil](/molmil-images/mine/1iob) | |
6UDF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6udf by Molmil](/molmil-images/mine/6udf) | |
3JVH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3jvh by Molmil](/molmil-images/mine/3jvh) | |
3K2X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3k2x by Molmil](/molmil-images/mine/3k2x) | |
3K14
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3k14 by Molmil](/molmil-images/mine/3k14) | Co-crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Burkholderia pseudomallei with FOL fragment 535, ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate | Descriptor: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, ACETATE ION, CHLORIDE ION, ... | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2009-09-25 | Release date: | 2009-10-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Leveraging structure determination with fragment screening for infectious disease drug targets: MECP synthase from Burkholderia pseudomallei. J Struct Funct Genomics, 12, 2011
|
|