6ADU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6adu by Molmil](/molmil-images/mine/6adu) | Crystal structure of an enzyme in complex with ligand C | Descriptor: | (3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | Authors: | Tan, X.K, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2018-08-02 | Release date: | 2019-08-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | The Crystal Structure of a Class of Cyclases that Catalyze the Cope Rearrangement. Angew.Chem.Int.Ed.Engl., 57, 2018
|
|
6OZO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ozo by Molmil](/molmil-images/mine/6ozo) | |
4LW1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lw1 by Molmil](/molmil-images/mine/4lw1) | Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions | Descriptor: | 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid, Replication protein A 70 kDa DNA-binding subunit | Authors: | Feldkamp, M.D, Frank, A.O, Kennedy, J.P, Waterson, A.G, Olejnczak, E.O, Pelz, N.F, Patrone, J.D, Vangamudi, B, Camper, D.V, Rossanese, O.W, Fesik, S.W, Chazin, W.J. | Deposit date: | 2013-07-26 | Release date: | 2013-12-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach. J.Med.Chem., 56, 2013
|
|
4LWC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lwc by Molmil](/molmil-images/mine/4lwc) | Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions | Descriptor: | 5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid, Replication protein A 70 kDa DNA-binding subunit | Authors: | Feldkamp, M.D, Frank, A.O, Kennedy, J.P, Waterson, A.G, Olejnczak, E.O, Pelz, N.F, Patrone, J.D, Vangamudi, B, Camper, D.V, Rossanese, O.W, Fesik, S.W, Chazin, W.J. | Deposit date: | 2013-07-26 | Release date: | 2013-12-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach. J.Med.Chem., 56, 2013
|
|
1O2H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1o2h by Molmil](/molmil-images/mine/1o2h) | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE, BETA-TRYPSIN, CALCIUM ION | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, W.F, Hui, H, Breitenbucher, G, Allen, D, Janc, J. | Deposit date: | 2003-03-06 | Release date: | 2003-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating
Binding of Active Site-Directed Serine Protease Inhibitors J.Mol.Biol., 329, 2003
|
|
1O2M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1o2m by Molmil](/molmil-images/mine/1o2m) | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | Descriptor: | 3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE, BETA-TRYPSIN, CALCIUM ION, ... | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, W.F, Hui, H, Breitenbucher, G, Allen, D, Janc, J. | Deposit date: | 2003-03-06 | Release date: | 2003-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating
Binding of Active Site-Directed Serine Protease Inhibitors J.Mol.Biol., 329, 2003
|
|
4XV9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xv9 by Molmil](/molmil-images/mine/4xv9) | B-Raf Kinase domain in complex with PLX5568 | Descriptor: | N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide, SULFATE ION, Serine/threonine-protein kinase B-raf | Authors: | zhang, Y, zhang, c, wang, w. | Deposit date: | 2015-01-26 | Release date: | 2015-10-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | RAF inhibitors that evade paradoxical MAPK pathway activation. Nature, 526, 2015
|
|
7YRE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7yre by Molmil](/molmil-images/mine/7yre) | Crystal structure of a bright green fluorescent protein (StayGold) with triple mutations (N137A, Q140S, Y187F) in jellyfish Cytaeis uchidae from Biortus | Descriptor: | 1,2-ETHANEDIOL, staygold(N137A,Q140S,Y187F) | Authors: | Wu, J, Wang, F, Gui, W, Cheng, W, Yang, Y. | Deposit date: | 2022-08-09 | Release date: | 2023-08-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of a bright green fluorescent protein (StayGold) with triple mutations (N137A, Q140S, Y187F) in jellyfish Cytaeis uchidae from Biortus To Be Published
|
|
5XGE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xge by Molmil](/molmil-images/mine/5xge) | Crystal structure of the PAS-GGDEF-EAL domain of PA0861 from Pseudomonas aeruginosa in complex with cyclic di-GMP | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Uncharacterized protein PA0861 | Authors: | Liu, C, Liew, C.W, Sreekanth, R, Lescar, J. | Deposit date: | 2017-04-13 | Release date: | 2017-12-20 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (3.31 Å) | Cite: | Insights into Biofilm Dispersal Regulation from the Crystal Structure of the PAS-GGDEF-EAL Region of RbdA from Pseudomonas aeruginosa. J. Bacteriol., 200, 2018
|
|
5MLJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mlj by Molmil](/molmil-images/mine/5mlj) | Bromodomain of Human GCN5 with 4-bromo-2-methyl-5-(((3R,5R)-1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one, Histone acetyltransferase KAT2A | Authors: | Chung, C.-W. | Deposit date: | 2016-12-06 | Release date: | 2017-12-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe. J. Med. Chem., 60, 2017
|
|
5MFP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mfp by Molmil](/molmil-images/mine/5mfp) | Human Sirt6 in complex with activator UBCS58 | Descriptor: | 1,2-ETHANEDIOL, 4-pyridin-3-ylpyrrolo[1,2-a]quinoxaline, NAD-dependent protein deacetylase sirtuin-6, ... | Authors: | Steegborn, C, You, W, Kambach, C. | Deposit date: | 2016-11-18 | Release date: | 2016-12-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structural Basis of Sirtuin 6 Activation by Synthetic Small Molecules. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
2NBI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2nbi by Molmil](/molmil-images/mine/2nbi) | Structure of the PSCD-region of the cell wall protein pleuralin-1 | Descriptor: | HEP200 protein | Authors: | De Sanctis, S, Wenzler, M, Kroeger, N, Malloni, W.M, Sumper, M, Rainer, D, Zadravec, P, Brunner, E, Kremer, W, Kalbitzer, H.R. | Deposit date: | 2016-02-23 | Release date: | 2016-12-21 | Method: | SOLUTION NMR | Cite: | PSCD Domains of Pleuralin-1 from the Diatom Cylindrotheca fusiformis: NMR Structures and Interactions with Other Biosilica-Associated Proteins. Structure, 24, 2016
|
|
5MPC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mpc by Molmil](/molmil-images/mine/5mpc) | 26S proteasome in presence of BeFx (s4) | Descriptor: | 26S protease regulatory subunit 4 homolog, 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B homolog, ... | Authors: | Wehmer, M, Rudack, T, Beck, F, Aufderheide, A, Pfeifer, G, Plitzko, J.M, Foerster, F, Schulten, K, Baumeister, W, Sakata, E. | Deposit date: | 2016-12-16 | Release date: | 2017-03-08 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (7.7 Å) | Cite: | Structural insights into the functional cycle of the ATPase module of the 26S proteasome. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
6U6O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6u6o by Molmil](/molmil-images/mine/6u6o) | Crystal structure of a vaccine-elicited anti-HIV-1 rhesus macaque antibody DH846 | Descriptor: | DH846 Fab heavy chain, DH846 Fab light chain | Authors: | Chen, W.-H, Choe, M, Saunders, K.O, Joyce, M.G. | Deposit date: | 2019-08-30 | Release date: | 2021-03-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.806 Å) | Cite: | Structural and genetic convergence of HIV-1 neutralizing antibodies in vaccinated non-human primates. Plos Pathog., 17, 2021
|
|
4M9Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4m9y by Molmil](/molmil-images/mine/4m9y) | Crystal structure of CED-4 bound CED-3 fragment | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CED-3 fragment, Cell death protein 4, ... | Authors: | Huang, W.J, Jinag, T.Y, Choi, W.Y, Wang, J.W, Shi, Y.G. | Deposit date: | 2013-08-15 | Release date: | 2013-10-23 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (4.2 Å) | Cite: | Mechanistic insights into CED-4-mediated activation of CED-3. Genes Dev., 27, 2013
|
|
5MTR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mtr by Molmil](/molmil-images/mine/5mtr) | Crystal structure of M. tuberculosis InhA inhibited by PT512 | Descriptor: | 2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | Deposit date: | 2017-01-10 | Release date: | 2017-02-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors. J. Am. Chem. Soc., 139, 2017
|
|
4LUZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4luz by Molmil](/molmil-images/mine/4luz) | Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions | Descriptor: | 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-methylphenyl)-1H-pyrazole-3-carboxylic acid, Replication protein A 70 kDa DNA-binding subunit | Authors: | Feldkamp, M.D, Frank, A.O, Kennedy, J.P, Waterson, A.G, Olejnczak, E.O, Pelz, N.F, Patrone, J.D, Vangamudi, B, Camper, D.V, Rossanese, O.W, Fesik, S.W, Chazin, W.J. | Deposit date: | 2013-07-25 | Release date: | 2013-12-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach. J.Med.Chem., 56, 2013
|
|
4LVA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lva by Molmil](/molmil-images/mine/4lva) | Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | Descriptor: | 1,2-ETHANEDIOL, N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | Deposit date: | 2013-07-26 | Release date: | 2013-09-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 23, 2013
|
|
4MHA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mha by Molmil](/molmil-images/mine/4mha) | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1817 | Descriptor: | 2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Zhang, W, Mciver, A, Stashko, M.A, Deryckere, D, Branchford, B.R, Hunter, D, Kireev, D.B, Miley, D.B.M, Norris-Drouin, J, Stewart, W.M, Lee, M, Sather, S, Zhou, Y, Dipaola, J.A, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | Deposit date: | 2013-08-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis. J.Med.Chem., 56, 2013
|
|
4XNV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xnv by Molmil](/molmil-images/mine/4xnv) | The human P2Y1 receptor in complex with BPTU | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea, CHOLESTEROL, ... | Authors: | Zhang, D, Gao, Z, Jacobson, K, Han, G.W, Stevens, R, Zhao, Q, Wu, B, GPCR Network (GPCR) | Deposit date: | 2015-01-16 | Release date: | 2015-04-01 | Last modified: | 2020-02-05 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Two disparate ligand-binding sites in the human P2Y1 receptor Nature, 520, 2015
|
|
5MLI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mli by Molmil](/molmil-images/mine/5mli) | |
2UU7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2uu7 by Molmil](/molmil-images/mine/2uu7) | |
6UR2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ur2 by Molmil](/molmil-images/mine/6ur2) | |
1XBO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1xbo by Molmil](/molmil-images/mine/1xbo) | PTP1B complexed with Isoxazole Carboxylic Acid | Descriptor: | 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Zhao, H, Liu, G, Xin, Z, Serby, M, Pei, Z, Szczepankiewicz, B.G, Hajduk, P.J, Abad-Zapatero, C, Hutchins, C.W, Lubben, T.H, Ballaron, S.J, Hassach, D.L, Kaszubska, W, Rondinone, C.M, Trevillyan, J.M, Jirousek, M.R. | Deposit date: | 2004-08-31 | Release date: | 2004-10-19 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Isoxazole carboxylic acids as protein tyrosine phosphatase 1B (PTP1B) inhibitors. Bioorg.Med.Chem.Lett., 14, 2004
|
|
6AZZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6azz by Molmil](/molmil-images/mine/6azz) | Crystal structure of Pfs25 in complex with the transmission blocking antibody 1190 | Descriptor: | 1190 antibody, heavy chain, light chain, ... | Authors: | Scally, S.W, McLeod, B, Bosch, A, King, C.R, Julien, J.P. | Deposit date: | 2017-09-13 | Release date: | 2017-11-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Molecular definition of multiple sites of antibody inhibition of malaria transmission-blocking vaccine antigen Pfs25. Nat Commun, 8, 2017
|
|