1PQC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pqc by Molmil](/molmil-images/mine/1pqc) | HUMAN LXR BETA HORMONE RECEPTOR COMPLEXED WITH T0901317 | Descriptor: | N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, Oxysterols receptor LXR-beta | Authors: | Farnegardh, M, Bonn, T, Sun, S, Ljunggren, J, Ahola, H, Wilhelmsson, A, Gustafsson, J.-A, Carlquist, M. | Deposit date: | 2003-06-18 | Release date: | 2003-09-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The three-dimensional structure of the liver X receptor beta reveals a flexible ligand-binding pocket that can accommodate fundamentally different ligands. J.Biol.Chem., 278, 2003
|
|
6HWZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hwz by Molmil](/molmil-images/mine/6hwz) | |
1O20
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1o20 by Molmil](/molmil-images/mine/1o20) | |
1O2R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1o2r by Molmil](/molmil-images/mine/1o2r) | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE, BETA-TRYPSIN, CALCIUM ION, ... | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W. | Deposit date: | 2003-03-06 | Release date: | 2003-09-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease
inhibitors. J.Mol.Biol., 329, 2003
|
|
6JJ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jj3 by Molmil](/molmil-images/mine/6jj3) | BRD4 in complex with 138A | Descriptor: | 2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide, Bromodomain-containing protein 4 | Authors: | Xu, J, Chen, Y, Jiang, F, Zhu, J. | Deposit date: | 2019-02-25 | Release date: | 2020-01-22 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.718 Å) | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones and Pyrrolo[4,3,2-de]quinolin-2(1H)-ones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the First Bromodomain with Potential High Efficiency against Acute Gouty Arthritis. J.Med.Chem., 62, 2019
|
|
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
|
|
1O5G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1o5g by Molmil](/molmil-images/mine/1o5g) | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE, CALCIUM ION, Hirudin IIIB', ... | Authors: | Katz, B.A, Luong, C, Ho, J.D, Somoza, J.R, Gjerstad, E, Tang, J, Williams, S.R, Verner, E, Mackman, R.L, Young, W.B, Sprengeler, P.A, Chan, H, Mortara, K, Janc, J.W, McGrath, M.E. | Deposit date: | 2003-09-09 | Release date: | 2004-09-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA). J.Mol.Biol., 344, 2004
|
|
5H25
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5h25 by Molmil](/molmil-images/mine/5h25) | EED in complex with PRC2 allosteric inhibitor compound 11 | Descriptor: | 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-10-14 | Release date: | 2017-01-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy J. Med. Chem., 60, 2017
|
|
1O2Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1o2q by Molmil](/molmil-images/mine/1o2q) | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-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.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W. | Deposit date: | 2003-03-06 | Release date: | 2003-09-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease
inhibitors. J.Mol.Biol., 329, 2003
|
|
1O3P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1o3p by Molmil](/molmil-images/mine/1o3p) | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE, CITRIC ACID, Urokinase-type plasminogen activator | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W. | Deposit date: | 2003-03-06 | Release date: | 2003-09-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease
inhibitors. J.Mol.Biol., 329, 2003
|
|
1OM1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1om1 by Molmil](/molmil-images/mine/1om1) | Crystal structure of maize CK2 alpha in complex with IQA | Descriptor: | (5-OXO-5,6-DIHYDRO-INDOLO[1,2-A]QUINAZOLIN-7-YL)-ACETIC ACID, Casein kinase II, alpha chain | Authors: | Battistutta, R, De Moliner, E, Zanotti, G. | Deposit date: | 2003-02-24 | Release date: | 2004-02-24 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Biochemical and three-dimensional-structural study of the specific inhibition of protein kinase CK2 by [5-oxo-5,6-dihydroindolo-(1,2-a)quinazolin-7-yl]acetic acid (IQA). Biochem.J., 374, 2003
|
|
6JMD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jmd by Molmil](/molmil-images/mine/6jmd) | Crystal structure of human DHODH in complex with inhibitor 1223 | Descriptor: | 3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | Authors: | Yu, Y, Chen, Q. | Deposit date: | 2019-03-08 | Release date: | 2020-03-18 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.781 Å) | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production. J.Med.Chem., 63, 2020
|
|
1OT1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ot1 by Molmil](/molmil-images/mine/1ot1) | |
6HOT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hot by Molmil](/molmil-images/mine/6hot) | |
5EKH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ekh by Molmil](/molmil-images/mine/5ekh) | |
6HOU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hou by Molmil](/molmil-images/mine/6hou) | Human protein kinase CK2 alpha in complex with vanillin | Descriptor: | 4-hydroxy-3-methoxybenzaldehyde, Casein kinase II subunit alpha, SULFATE ION | Authors: | Battistutta, R, Lolli, G. | Deposit date: | 2018-09-18 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Biochemical and cellular mechanism of protein kinase CK2 inhibition by deceptive curcumin. Febs J., 287, 2020
|
|
1O1Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1o1z by Molmil](/molmil-images/mine/1o1z) | |
1O4W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1o4w by Molmil](/molmil-images/mine/1o4w) | |
1O3O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1o3o by Molmil](/molmil-images/mine/1o3o) | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRIFLUOROMETHOXY)BENZENOLATE, BETA-TRYPSIN, CALCIUM ION | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W. | Deposit date: | 2003-03-06 | Release date: | 2003-09-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease
inhibitors. J.Mol.Biol., 329, 2003
|
|
1O5D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1o5d by Molmil](/molmil-images/mine/1o5d) | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE, Coagulation factor VII, Tissue factor | Authors: | Katz, B.A, Luong, C, Ho, J.D, Somoza, J.R, Gjerstad, E, Tang, J, Williams, S.R, Verner, E, Mackman, R.L, Young, W.B, Sprengeler, P.A, Chan, H, Mortara, K, Janc, J.W, McGrath, M.E. | Deposit date: | 2003-09-09 | Release date: | 2004-09-21 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA). J.Mol.Biol., 344, 2004
|
|
1O1X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1o1x by Molmil](/molmil-images/mine/1o1x) | |
6GNU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gnu by Molmil](/molmil-images/mine/6gnu) | Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and a Quionlinyl aryl sulphonamide ligand | Descriptor: | 4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA | Authors: | Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D. | Deposit date: | 2018-05-31 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors. J. Med. Chem., 61, 2018
|
|
1NMQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1nmq by Molmil](/molmil-images/mine/1nmq) | Extendend Tethering: In Situ Assembly of Inhibitors | Descriptor: | 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-PENTANOIC ACID, Caspase-3 | Authors: | Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, R.L, DeLano, W, Choong, I.C, Flanagan, M, Lee, D, O'Brian, T. | Deposit date: | 2003-01-10 | Release date: | 2003-03-11 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | In situ assembly of enzyme inhibitors using extended tethering. Nat.Biotechnol., 21, 2003
|
|
5EJV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ejv by Molmil](/molmil-images/mine/5ejv) | RORy in complex with T090131718 and Coactivator peptide EBI96 | Descriptor: | EBI96 Coactivator Peptide, N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, Nuclear receptor ROR-gamma | Authors: | Marcotte, D.M. | Deposit date: | 2015-11-02 | Release date: | 2016-04-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Discovery of biaryls as ROR gamma inverse agonists by using structure-based design. Bioorg.Med.Chem.Lett., 26, 2016
|
|
5GMN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5gmn by Molmil](/molmil-images/mine/5gmn) | Crystal structure of human carbonic anhydrase II in complex with polmacoxib | Descriptor: | 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Kim, H.T, Hwang, K.Y. | Deposit date: | 2016-07-14 | Release date: | 2017-05-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural insight into the inhibition of carbonic anhydrase by the COX-2-selective inhibitor polmacoxib (CG100649). Biochem. Biophys. Res. Commun., 478, 2016
|
|