4G1P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g1p by Molmil](/molmil-images/mine/4g1p) | Structural and Mechanistic Basis of Substrate Recognition by Novel Di-peptidase Dug1p From Saccharomyces cerevisiae | Descriptor: | CYSTEINE, Cys-Gly metallodipeptidase DUG1, GLYCINE, ... | Authors: | Singh, A.K, Singh, M, Pandya, V.K, Singh, V, Mittal, M, Kumaran, S. | Deposit date: | 2012-07-11 | Release date: | 2013-07-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.547 Å) | Cite: | Structural and Mechanistic Basis of Substrate Recognition by Novel Di-peptidase Dug1p From Saccromyces cerevesiae To be published
|
|
4E9D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e9d by Molmil](/molmil-images/mine/4e9d) | The structure of the polo-box domain (PBD) of polo-like kinase 1 (Plk1) in complex with 3-(1-benzothiophen-2-yl)propanoyl-derivatized DPPLHSpTA peptide | Descriptor: | 3-(1-benzothiophen-2-yl)propanoyl-derivatized DPPLHSpTA peptide, GLYCEROL, Serine/threonine-protein kinase PLK1 | Authors: | Sledz, P, Hyvonen, M, Lang, S, Stubbs, C.J, Abell, C. | Deposit date: | 2012-03-21 | Release date: | 2012-10-10 | Last modified: | 2012-12-12 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | High-throughput interrogation of ligand binding mode using a fluorescence-based assay. Angew.Chem.Int.Ed.Engl., 51, 2012
|
|
4GKI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gki by Molmil](/molmil-images/mine/4gki) | Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, with substrate kanamycin and small molecule inhibitor 1-NM-PP1 | Descriptor: | 1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ACETATE ION, Aminoglycoside 3'-phosphotransferase AphA1-IAB, ... | Authors: | Stogios, P.J, Evdokimova, E, Wawrzak, Z, Minasov, G, Egorova, O, Di Leo, R, Shakya, T, Spanogiannopoulos, P, Todorovic, N, Capretta, A, Wright, G.D, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-08-11 | Release date: | 2012-09-05 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structure-guided optimization of protein kinase inhibitors reverses aminoglycoside antibiotic resistance. Biochem.J., 454, 2013
|
|
4GLE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gle by Molmil](/molmil-images/mine/4gle) | SacUVDE in complex with 6-4PP-containing DNA | Descriptor: | 5'-D(*CP*GP*TP*CP*GP*TP*CP*AP*AP*GP*GP*AP*CP*GP*C)-3', 5'-D(*GP*CP*GP*TP*CP*CP*(64T)P*(5PY)P*GP*AP*CP*GP*AP*CP*G)-3', SULFATE ION, ... | Authors: | Meulenbroek, E.M, Peron Cane, C, Jala, I, Iwai, S, Moolenaar, G.F, Goosen, N, Pannu, N.S. | Deposit date: | 2012-08-14 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | UV damage endonuclease employs a novel dual-dinucleotide flipping mechanism to recognize different DNA lesions. Nucleic Acids Res., 41, 2013
|
|
4GNJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gnj by Molmil](/molmil-images/mine/4gnj) | Crystal Structure Analysis of Leishmania siamensis Triosephosphate Isomerase | Descriptor: | ARSENIC, SODIUM ION, Triosephosphate isomerase | Authors: | Kuaprasert, B, Riangrungroj, P, Pornthanakasem, W, Suginta, W, Mungthin, M, Leelayoova, S, Leartsakulpanich, U. | Deposit date: | 2012-08-17 | Release date: | 2013-09-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Crystal Structure Analysis of Leishmania siamensis Triosephosphate Isomerase To be Published
|
|
5O3F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5o3f by Molmil](/molmil-images/mine/5o3f) | Human Brd2(BD2) mutant in complex with ET-Am1 | Descriptor: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide, (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, ... | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
|
|
5O3D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5o3d by Molmil](/molmil-images/mine/5o3d) | Human Brd2(BD2) mutant in complex with 9-ET | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
|
|
5NUT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nut by Molmil](/molmil-images/mine/5nut) | Crystal structure of TNKS2 in complex with 2-[4-(propan-2-yloxy)phenyl]-3,4-dihydroquinazolin-4-one | Descriptor: | 2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one, GLYCEROL, SULFATE ION, ... | Authors: | Nkizinkiko, Y, Haikarainen, T, Lehtio, L. | Deposit date: | 2017-05-02 | Release date: | 2018-03-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors. Sci Rep, 8, 2018
|
|
4D2Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4d2y by Molmil](/molmil-images/mine/4d2y) | Structure of rat neuronal nitric oxide synthase heme domain in complex with (1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine | Descriptor: | (1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2014-10-20 | Release date: | 2014-12-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.981 Å) | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
|
|
7FCP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7fcp by Molmil](/molmil-images/mine/7fcp) | |
4D2Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4d2z by Molmil](/molmil-images/mine/4d2z) | Structure of rat neuronal nitric oxide synthase heme domain in complex with (1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-YL)pyrimidin-4-YL]ethyl}cyclopropanamine | Descriptor: | (1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2014-10-20 | Release date: | 2014-12-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.886 Å) | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
|
|
1RNE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1rne by Molmil](/molmil-images/mine/1rne) | |
2ZP5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2zp5 by Molmil](/molmil-images/mine/2zp5) | |
1R1M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1r1m by Molmil](/molmil-images/mine/1r1m) | |
4DU6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4du6 by Molmil](/molmil-images/mine/4du6) | Crystal structure of GTP cyclohydrolase I from Yersinia pestis complexed with GTP | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Maltseva, N, Kim, Y, Kwon, K, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-02-21 | Release date: | 2012-03-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.106 Å) | Cite: | Crystal structure of GTP cyclohydrolase I from Yersinia pestis complexed with GTP To be Published
|
|
7E9J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e9j by Molmil](/molmil-images/mine/7e9j) | Crystal Structure of POMGNT2 in complex with UDP | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Protein O-linked-mannose beta-1,4-N-acetylglucosaminyltransferase 2, ... | Authors: | Kuwabara, N. | Deposit date: | 2021-03-04 | Release date: | 2021-05-05 | Last modified: | 2021-07-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The structure of POMGNT2 provides new insights into the mechanism to determine the functional O-mannosylation site on alpha-dystroglycan. Genes Cells, 26, 2021
|
|
7E9L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e9l by Molmil](/molmil-images/mine/7e9l) | Crystal Structure of POMGNT2 in complex with UDP and mono-mannosyl peptide (379Man short peptide) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kuwabara, N. | Deposit date: | 2021-03-04 | Release date: | 2021-05-05 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The structure of POMGNT2 provides new insights into the mechanism to determine the functional O-mannosylation site on alpha-dystroglycan. Genes Cells, 26, 2021
|
|
7E9K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e9k by Molmil](/molmil-images/mine/7e9k) | Crystal Structure of POMGNT2 in complex with UDP and mono-mannosyl peptide (379Man long peptide) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kuwabara, N. | Deposit date: | 2021-03-04 | Release date: | 2021-05-05 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | The structure of POMGNT2 provides new insights into the mechanism to determine the functional O-mannosylation site on alpha-dystroglycan. Genes Cells, 26, 2021
|
|
6GNY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gny by Molmil](/molmil-images/mine/6gny) | Crystal structure of the MAJIN-TERB2 heterotetrameric complex | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Membrane-anchored junction protein, Telomere repeats-binding bouquet formation protein 2 | Authors: | Dunce, J.M, Gurusaran, M, Sen, L.T, Davies, O.R. | Deposit date: | 2018-06-01 | Release date: | 2018-12-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis of meiotic telomere attachment to the nuclear envelope by MAJIN-TERB2-TERB1. Nat Commun, 9, 2018
|
|
4AJE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4aje by Molmil](/molmil-images/mine/4aje) | rat LDHA in complex with 2-(4-bromophenoxy)propanedioic acid | Descriptor: | 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Pearson, S. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
|
|
4DH6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dh6 by Molmil](/molmil-images/mine/4dh6) | Structure of Bace-1 (Beta-Secretase) in Complex with (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide | Descriptor: | (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Sickmier, E.A. | Deposit date: | 2012-01-27 | Release date: | 2012-04-18 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design and preparation of a potent series of hydroxyethylamine containing beta-secretase inhibitors that demonstrate robust reduction of central beta-amyloid. J.Med.Chem., 55, 2012
|
|
4BCG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bcg by Molmil](/molmil-images/mine/4bcg) | Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor | Descriptor: | 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile, CYCLIN-DEPENDENT KINASE 9, CYCLIN-T1, ... | Authors: | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | Deposit date: | 2012-10-02 | Release date: | 2013-04-17 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (3.085 Å) | Cite: | Substituted 4-(Thiazol-5-Yl)-2-(Phenylamino)Pyrimidines are Highly Active Cdk9 Inhibitors: Synthesis, X-Ray Crystal Structure, Sar and Anti-Cancer Activities. J.Med.Chem., 56, 2013
|
|
4B7D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4b7d by Molmil](/molmil-images/mine/4b7d) | |
4B7S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4b7s by Molmil](/molmil-images/mine/4b7s) | |
6EJV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ejv by Molmil](/molmil-images/mine/6ejv) | |