6GJ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gj0 by Molmil](/molmil-images/mine/6gj0) | Human IMPase with Mn | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, Inositol monophosphatase 1, ... | Authors: | Kraft, L.V, Roe, S.M. | Deposit date: | 2018-05-15 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Co-crystallization of human inositol monophosphatase with the lithium mimetic L-690,330. Acta Crystallogr D Struct Biol, 74, 2018
|
|
4MW4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mw4 by Molmil](/molmil-images/mine/4mw4) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1473) | Descriptor: | 1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2013-09-24 | Release date: | 2014-04-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness. Plos Negl Trop Dis, 8, 2014
|
|
3OLG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3olg by Molmil](/molmil-images/mine/3olg) | Structures of human pancreatic alpha-amylase in complex with acarviostatin III03 | Descriptor: | (1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol, CALCIUM ION, CHLORIDE ION, ... | Authors: | Qin, X, Ren, L. | Deposit date: | 2010-08-26 | Release date: | 2011-04-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of human pancreatic alpha-amylase in complex with acarviostatins: Implications for drug design against type II diabetes. J.Struct.Biol., 174, 2011
|
|
6CWD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cwd by Molmil](/molmil-images/mine/6cwd) | |
6GY1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gy1 by Molmil](/molmil-images/mine/6gy1) | rat COMT in complex with inhibitor | Descriptor: | 7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol, Catechol O-methyltransferase, DIMETHYL SULFOXIDE, ... | Authors: | Schulze, M.-S. | Deposit date: | 2018-06-27 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Optimization of 8-Hydroxyquinolines as Inhibitors of Catechol O-Methyltransferase. J. Med. Chem., 61, 2018
|
|
4N1Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4n1z by Molmil](/molmil-images/mine/4n1z) | Crystal Structure of Human Farnesyl Diphosphate Synthase in Complex with BPH-1222 | Descriptor: | Farnesyl pyrophosphate synthase, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Liu, Y.L, Xia, Y, Zhang, Y, Verma, I, Oldfield, E. | Deposit date: | 2013-10-04 | Release date: | 2014-12-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | A combination therapy for KRAS-driven lung adenocarcinomas using lipophilic bisphosphonates and rapamycin. Sci Transl Med, 6, 2014
|
|
3OLE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ole by Molmil](/molmil-images/mine/3ole) | Structures of human pancreatic alpha-amylase in complex with acarviostatin II03 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL, ... | Authors: | Qin, X, Ren, L. | Deposit date: | 2010-08-26 | Release date: | 2011-04-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structures of human pancreatic alpha-amylase in complex with acarviostatins: Implications for drug design against type II diabetes. J.Struct.Biol., 174, 2011
|
|
4MVW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mvw by Molmil](/molmil-images/mine/4mvw) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1433) | Descriptor: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2013-09-24 | Release date: | 2014-04-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.901 Å) | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness. Plos Negl Trop Dis, 8, 2014
|
|
6D0Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d0z by Molmil](/molmil-images/mine/6d0z) | Polymerase Eta cytarabine (AraC) extension ternary complex | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine, DNA (5'-D(*CP*AP*TP*TP*GP*CP*AP*GP*TP*GP*CP*T)-3'), DNA polymerase eta, ... | Authors: | Rechkoblit, O, Aggarwal, A.K. | Deposit date: | 2018-04-11 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis for polymerase eta-promoted resistance to the anticancer nucleoside analog cytarabine. Sci Rep, 8, 2018
|
|
4MWE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mwe by Molmil](/molmil-images/mine/4mwe) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1475) | Descriptor: | 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2013-09-24 | Release date: | 2014-04-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness. Plos Negl Trop Dis, 8, 2014
|
|
6GE2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ge2 by Molmil](/molmil-images/mine/6ge2) | exendin-4 based dual GLP-1/glucagon receptor agonist | Descriptor: | (2~{S})-2-[[(4~{S})-4-(hexadecanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid, Exendin-4 | Authors: | Evers, A, Kurz, M. | Deposit date: | 2018-04-25 | Release date: | 2018-06-20 | Last modified: | 2019-05-08 | Method: | SOLUTION NMR | Cite: | Dual Glucagon-like Peptide 1 (GLP-1)/Glucagon Receptor Agonists Specifically Optimized for Multidose Formulations. J. Med. Chem., 61, 2018
|
|
3OOB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3oob by Molmil](/molmil-images/mine/3oob) | Structural and functional insights of directly targeting Pin1 by Epigallocatechin-3-gallate | Descriptor: | (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, ... | Authors: | Urusova, D.V, Shim, J.-H, Kim, D.-J, Jung, S.K, Zykova, T.A, Bode, A.M, Dong, Z. | Deposit date: | 2010-08-30 | Release date: | 2011-08-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Epigallocatechin-gallate suppresses tumorigenesis by directly targeting Pin1. Cancer Prev Res (Phila), 4, 2011
|
|
4N8W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4n8w by Molmil](/molmil-images/mine/4n8w) | cathepsin K - chondroitin sulfate complex | Descriptor: | 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose-(1-4)-beta-D-glucopyranuronic acid, Cathepsin K | Authors: | Aguda, A.H, Nguyen, N.T, Bromme, D, Brayer, G.D. | Deposit date: | 2013-10-18 | Release date: | 2014-11-26 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structural basis of collagen fiber degradation by cathepsin K. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
6FM6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fm6 by Molmil](/molmil-images/mine/6fm6) | Crystal structure of the class C beta-lactamase TRU-1 from Aeromonas enteropelogenes | Descriptor: | Beta-lactamase, SULFATE ION, TRIETHYLENE GLYCOL | Authors: | Pozzi, C, De Luca, F, Di Pisa, F, Benvenuti, M, Docquier, J.D, Mangani, S. | Deposit date: | 2018-01-30 | Release date: | 2018-05-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Atomic-Resolution Structure of a Class C beta-Lactamase and Its Complex with Avibactam. ChemMedChem, 13, 2018
|
|
6FMU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fmu by Molmil](/molmil-images/mine/6fmu) | Thioredoxin glutathione reductase from Schistosome mansoni in complex with 2-[4-(4-amino-butyl)-piperazin-1-yl]-ethanol | Descriptor: | 2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol, FLAVIN-ADENINE DINUCLEOTIDE, TRIETHYLENE GLYCOL, ... | Authors: | Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F. | Deposit date: | 2018-02-02 | Release date: | 2018-06-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry. ACS Chem. Biol., 13, 2018
|
|
6FTC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ftc by Molmil](/molmil-images/mine/6ftc) | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with HEPES | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F. | Deposit date: | 2018-02-21 | Release date: | 2018-06-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry. ACS Chem. Biol., 13, 2018
|
|
6CWP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cwp by Molmil](/molmil-images/mine/6cwp) | |
4NNK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nnk by Molmil](/molmil-images/mine/4nnk) | |
6GB1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gb1 by Molmil](/molmil-images/mine/6gb1) | Crystal structure of the GLP1 receptor ECD with Peptide 11 | Descriptor: | Glucagon-like peptide 1 receptor, HEXANE-1,6-DIOL, Peptide 11, ... | Authors: | Schreuder, H.A, Liesum, A. | Deposit date: | 2018-04-13 | Release date: | 2018-06-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Dual Glucagon-like Peptide 1 (GLP-1)/Glucagon Receptor Agonists Specifically Optimized for Multidose Formulations. J. Med. Chem., 61, 2018
|
|
3Q0W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3q0w by Molmil](/molmil-images/mine/3q0w) | ETHR From mycobacterium tuberculosis in complex with compound BDM33066 | Descriptor: | (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one, GLYCEROL, HTH-type transcriptional regulator EthR | Authors: | Flipo, M, Desrose, M, Dirie, B, Carette, X, Leroux, F, Lens, Z, Rucktooa, P, Piveteau, C, Demirkaya, F, Locht, C, Villeret, V, Christophe, T, Jeon, H.K, Brodin, P, Deprez, B, Baulard, A, Willand, N. | Deposit date: | 2010-12-16 | Release date: | 2011-12-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands. Nucleic Acids Res., 40, 2012
|
|
6CGX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cgx by Molmil](/molmil-images/mine/6cgx) | Backbone cyclised conotoxin Vc1.1 mutant - D11A, E14A | Descriptor: | Alpha-conotoxin Vc1A | Authors: | Clark, R.J. | Deposit date: | 2018-02-21 | Release date: | 2018-05-23 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Structure-Activity Studies Reveal the Molecular Basis for GABAB-Receptor Mediated Inhibition of High Voltage-Activated Calcium Channels by alpha-Conotoxin Vc1.1. ACS Chem. Biol., 13, 2018
|
|
6GDQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gdq by Molmil](/molmil-images/mine/6gdq) | |
6G9D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g9d by Molmil](/molmil-images/mine/6g9d) | |
6G9M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g9m by Molmil](/molmil-images/mine/6g9m) | |
6D4V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d4v by Molmil](/molmil-images/mine/6d4v) | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 22 (VCC061422) | Descriptor: | 2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2018-04-18 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
|
|