6DE4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6de4 by Molmil](/molmil-images/mine/6de4) | Homo sapiens dihydrofolate reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylphenyl)but-3-yn-2-yl]-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid | Descriptor: | 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid, CALCIUM ION, CHLORIDE ION, ... | Authors: | Hajian, B, Wright, D. | Deposit date: | 2018-05-11 | Release date: | 2018-05-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.411 Å) | Cite: | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents. Cell Chem Biol, 26, 2019
|
|
6DDS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dds by Molmil](/molmil-images/mine/6dds) | Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid | Descriptor: | 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid, ACETATE ION, Dihydrofolate reductase, ... | Authors: | Hajian, B, Wright, D, Scocchera, E. | Deposit date: | 2018-05-10 | Release date: | 2018-05-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents. Cell Chem Biol, 26, 2019
|
|
6DDW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ddw by Molmil](/molmil-images/mine/6ddw) | Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid | Descriptor: | Dihydrofolate reductase, GLYCEROL, N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid, ... | Authors: | Hajian, B, Scocchera, E, Wright, D. | Deposit date: | 2018-05-10 | Release date: | 2018-05-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents. Cell Chem Biol, 26, 2019
|
|
6DDP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ddp by Molmil](/molmil-images/mine/6ddp) | Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid | Descriptor: | 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Hajian, B, Wright, D. | Deposit date: | 2018-05-10 | Release date: | 2018-05-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents. Cell Chem Biol, 26, 2019
|
|
6DE5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6de5 by Molmil](/molmil-images/mine/6de5) | |
5XVA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xva by Molmil](/molmil-images/mine/5xva) | Crystal Structure of PAK4 in complex with inhibitor CZH216 | Descriptor: | ETHANOL, Serine/threonine-protein kinase PAK 4, [6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone | Authors: | Zhao, F, Li, H. | Deposit date: | 2017-06-27 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.847 Å) | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem., 61, 2018
|
|
5XVG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xvg by Molmil](/molmil-images/mine/5xvg) | Crystal Structure of PAK4 in complex with inhibitor CZH226 | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, Serine/threonine-protein kinase PAK 4, ... | Authors: | Zhao, F, Li, H. | Deposit date: | 2017-06-27 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem., 61, 2018
|
|
5XVF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xvf by Molmil](/molmil-images/mine/5xvf) | Crystal Structure of PAK4 in complex with inhibitor CZH062 | Descriptor: | 2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimidazol-4-yl)quinazolin-4-amine, Serine/threonine-protein kinase PAK 4 | Authors: | Zhao, F, Li, H. | Deposit date: | 2017-06-27 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.655 Å) | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem., 61, 2018
|
|
7Q1M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q1m by Molmil](/molmil-images/mine/7q1m) | Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | Deposit date: | 2021-10-20 | Release date: | 2022-11-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies. Eur.J.Med.Chem., 249, 2023
|
|
4FZA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fza by Molmil](/molmil-images/mine/4fza) | Crystal structure of MST4-MO25 complex | Descriptor: | Calcium-binding protein 39, GLYCEROL, Serine/threonine-protein kinase MST4 | Authors: | Shi, Z.B, Zhou, Z.C. | Deposit date: | 2012-07-06 | Release date: | 2013-03-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Structure of the MST4 in Complex with MO25 Provides Insights into Its Activation Mechanism Structure, 21, 2013
|
|
4FZD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fzd by Molmil](/molmil-images/mine/4fzd) | Crystal structure of MST4-MO25 complex with WSF motif | Descriptor: | C-terminal peptide from Serine/threonine-protein kinase MST4, Calcium-binding protein 39, GLYCEROL, ... | Authors: | Shi, Z.B, Zhou, Z.C. | Deposit date: | 2012-07-06 | Release date: | 2013-03-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Structure of the MST4 in Complex with MO25 Provides Insights into Its Activation Mechanism Structure, 21, 2013
|
|
3ACW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3acw by Molmil](/molmil-images/mine/3acw) | Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with BPH-651 | Descriptor: | (3R)-3-biphenyl-4-yl-1-azabicyclo[2.2.2]octan-3-ol, Dehydrosqualene synthase | Authors: | Liu, C.I, Jeng, W.Y, Wang, A.H.J, Oldfield, E. | Deposit date: | 2010-01-13 | Release date: | 2010-11-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Mechanism of action and inhibition of dehydrosqualene synthase Proc.Natl.Acad.Sci.USA, 107, 2010
|
|
3ACX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3acx by Molmil](/molmil-images/mine/3acx) | Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with BPH-673 | Descriptor: | Dehydrosqualene synthase, N-(1-methylethyl)-3-[(3-prop-2-en-1-ylbiphenyl-4-yl)oxy]propan-1-amine | Authors: | Liu, C.I, Jeng, W.Y, Wang, A.H.J, Oldfield, E. | Deposit date: | 2010-01-13 | Release date: | 2010-11-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Mechanism of action and inhibition of dehydrosqualene synthase Proc.Natl.Acad.Sci.USA, 107, 2010
|
|
3ACY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3acy by Molmil](/molmil-images/mine/3acy) | Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with BPH-702 | Descriptor: | (1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid, Dehydrosqualene synthase, MAGNESIUM ION | Authors: | Liu, C.I, Jeng, W.Y, Wang, A.H.J, Oldfield, E. | Deposit date: | 2010-01-13 | Release date: | 2010-11-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Mechanism of action and inhibition of dehydrosqualene synthase Proc.Natl.Acad.Sci.USA, 107, 2010
|
|
1EL1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1el1 by Molmil](/molmil-images/mine/1el1) | |
8HF2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hf2 by Molmil](/molmil-images/mine/8hf2) | Cryo-EM structure of WeiTsing | Descriptor: | PRA1 family protein | Authors: | Qin, L, Tang, L.H, Chen, Y.H. | Deposit date: | 2022-11-09 | Release date: | 2023-06-21 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (4.14 Å) | Cite: | WeiTsing, a pericycle-expressed ion channel, safeguards the stele to confer clubroot resistance. Cell, 186, 2023
|
|
5TBM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tbm by Molmil](/molmil-images/mine/5tbm) | Crystal structure of PT2385 bound to HIF2a-B*:ARNT-B* complex | Descriptor: | 3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | Authors: | Du, X. | Deposit date: | 2016-09-12 | Release date: | 2016-09-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A Small-Molecule Antagonist of HIF2 alpha Is Efficacious in Preclinical Models of Renal Cell Carcinoma. Cancer Res., 76, 2016
|
|
5X6S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5x6s by Molmil](/molmil-images/mine/5x6s) | Acetyl xylan esterase from Aspergillus awamori | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylxylan esterase A, ... | Authors: | Komiya, D, Koseki, T, Fushinobu, S. | Deposit date: | 2017-02-23 | Release date: | 2017-08-23 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure and Substrate Specificity Modification of Acetyl Xylan Esterase from Aspergillus luchuensis Appl. Environ. Microbiol., 83, 2017
|
|
2FVD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2fvd by Molmil](/molmil-images/mine/2fvd) | Cyclin Dependent Kinase 2 (CDK2) with diaminopyrimidine inhibitor | Descriptor: | (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE, Cell division protein kinase 2 | Authors: | Crowther, R.L, Lukacs, C.M, Kammlott, R.U. | Deposit date: | 2006-01-30 | Release date: | 2006-10-10 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of [4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,3-difluoro-6- methoxyphenyl)methanone (R547), a potent and selective cyclin-dependent kinase inhibitor with significant in vivo antitumor activity. J.Med.Chem., 49, 2006
|
|
5VO4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vo4 by Molmil](/molmil-images/mine/5vo4) | |
1BK1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1bk1 by Molmil](/molmil-images/mine/1bk1) | ENDO-1,4-BETA-XYLANASE C | Descriptor: | ENDO-1,4-B-XYLANASE C | Authors: | Fushinobu, S, Ito, K, Konno, M, Wakagi, T, Matsuzawa, H. | Deposit date: | 1998-07-14 | Release date: | 1999-01-13 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystallographic and mutational analyses of an extremely acidophilic and acid-stable xylanase: biased distribution of acidic residues and importance of Asp37 for catalysis at low pH. Protein Eng., 11, 1998
|
|
5B5R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5b5r by Molmil](/molmil-images/mine/5b5r) | Crystal structure of GSDMA3 | Descriptor: | Gasdermin-A3 | Authors: | Ding, J, Shao, F. | Deposit date: | 2016-05-14 | Release date: | 2016-06-15 | Last modified: | 2017-09-27 | Method: | X-RAY DIFFRACTION (1.902 Å) | Cite: | Pore-forming activity and structural autoinhibition of the gasdermin family. Nature, 535, 2016
|
|
5GQT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5gqt by Molmil](/molmil-images/mine/5gqt) | |
7EXU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7exu by Molmil](/molmil-images/mine/7exu) | GH127 beta-L-arabinofuranosidase HypBA1 E322Q mutant complexed with p-nitrophenyl beta-L-arabinofuranoside | Descriptor: | (2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol, Non-reducing end beta-L-arabinofuranosidase, ZINC ION | Authors: | Maruyama, S, Arakawa, T, Yamada, C, Fujita, K, Fushinobu, S. | Deposit date: | 2021-05-28 | Release date: | 2021-11-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Substrate complex structure, active site labeling and catalytic role of the zinc ion in cysteine glycosidase. Glycobiology, 32, 2022
|
|
2ZTB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ztb by Molmil](/molmil-images/mine/2ztb) | |