1UHL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1uhl by Molmil](/molmil-images/mine/1uhl) | Crystal structure of the LXRalfa-RXRbeta LBD heterodimer | Descriptor: | (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID, 10-mer peptide from Nuclear receptor coactivator 2, N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, ... | Authors: | Svensson, S, Ostberg, T, Jacobsson, M, Norstrom, C, Stefansson, K, Hallen, D, Johansson, I.C, Zachrisson, K, Ogg, D, Jendeberg, L. | Deposit date: | 2003-07-03 | Release date: | 2004-06-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of the heterodimeric complex of LXRalpha and RXRbeta ligand-binding domains in a fully agonistic conformation Embo J., 22, 2003
|
|
3NCW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ncw by Molmil](/molmil-images/mine/3ncw) | |
3NBP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3nbp by Molmil](/molmil-images/mine/3nbp) | HIV-1 reverse transcriptase with aminopyrimidine inhibitor 2 | Descriptor: | 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Harris, S.F, Villasenor, A.G. | Deposit date: | 2010-06-03 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses. Bioorg.Med.Chem.Lett., 20, 2010
|
|
2HCS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hcs by Molmil](/molmil-images/mine/2hcs) | |
3P3C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3p3c by Molmil](/molmil-images/mine/3p3c) | Crystal Structure of the Aquifex aeolicus LpxC/LPC-009 complex | Descriptor: | N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide, PHOSPHATE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... | Authors: | Lee, C.-J, Zhou, P. | Deposit date: | 2010-10-04 | Release date: | 2011-01-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Species-specific and inhibitor-dependent conformations of LpxC: implications for antibiotic design. Chem.Biol., 18, 2011
|
|
2I7D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2i7d by Molmil](/molmil-images/mine/2i7d) | |
3ONR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3onr by Molmil](/molmil-images/mine/3onr) | Crystal structure of the calcium chelating immunodominant antigen, calcium dodecin (Rv0379),from Mycobacterium tuberculosis with a novel calcium-binding site | Descriptor: | CALCIUM ION, FORMIC ACID, PLATINUM (II) ION, ... | Authors: | Arulandu, A, Sacchettini, J.C. | Deposit date: | 2010-08-30 | Release date: | 2011-03-16 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of calcium dodecin (Rv0379), from Mycobacterium tuberculosis with a unique calcium-binding site. Protein Sci., 20, 2011
|
|
4IKP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ikp by Molmil](/molmil-images/mine/4ikp) | Crystal structure of coactivator-associated arginine methyltransferase 1 with methylenesinefungin | Descriptor: | (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid, GLYCEROL, Histone-arginine methyltransferase CARM1, ... | Authors: | Dong, A, Dombrovski, L, He, H, Ibanez, G, Wernimont, A, Zheng, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Luo, M, Wu, H, Structural Genomics Consortium (SGC) | Deposit date: | 2012-12-27 | Release date: | 2013-02-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion. Elife, 8, 2019
|
|
2G46
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2g46 by Molmil](/molmil-images/mine/2g46) | |
2HV5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hv5 by Molmil](/molmil-images/mine/2hv5) | Human Aldose Reductase complexed with inhibitor zopolrestat after three days soaking (3days_soaked_3) | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Heine, A, Klebe, G. | Deposit date: | 2006-07-27 | Release date: | 2006-10-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006
|
|
2HVN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hvn by Molmil](/molmil-images/mine/2hvn) | Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation after one day (1day_cocryst) | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Heine, A, Klebe, G. | Deposit date: | 2006-07-29 | Release date: | 2006-10-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006
|
|
2HVO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hvo by Molmil](/molmil-images/mine/2hvo) | Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation (10days_cocryst) | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Heine, A, Klebe, G. | Deposit date: | 2006-07-29 | Release date: | 2006-10-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006
|
|
2I5O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2i5o by Molmil](/molmil-images/mine/2i5o) | |
1UPV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1upv by Molmil](/molmil-images/mine/1upv) | Crystal structure of the human Liver X receptor beta ligand binding domain in complex with a synthetic agonist | Descriptor: | N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, OXYSTEROLS RECEPTOR LXR-BETA | Authors: | Hoerer, S, Schmid, A, Heckel, A, Budzinski, R.M, Nar, H. | Deposit date: | 2003-10-13 | Release date: | 2004-10-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of the Human Liver X Receptor Beta Ligand-Binding Domain in Complex with a Synthetic Agonist J.Mol.Biol., 334, 2003
|
|
3P3E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3p3e by Molmil](/molmil-images/mine/3p3e) | Crystal Structure of the PSEUDOMONAS AERUGINOSA LpxC/LPC-009 complex | Descriptor: | N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide, NITRATE ION, SODIUM ION, ... | Authors: | Lee, C.-J, Zhou, P. | Deposit date: | 2010-10-04 | Release date: | 2011-01-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Species-specific and inhibitor-dependent conformations of LpxC: implications for antibiotic design. Chem.Biol., 18, 2011
|
|
3O8H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3o8h by Molmil](/molmil-images/mine/3o8h) | EthR from Mycobacterium tuberculosis in complex with compound BDM14950 | Descriptor: | 4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)methyl]benzenesulfonamide, Transcriptional Regulatory Repressor protein (TETR-Family) EthR | Authors: | Willand, N, Desroses, M, Toto, P, Diri, B, Lens, Z, Villeret, V, Rucktooa, P, Locht, C, Baulard, A, Deprez, B. | Deposit date: | 2010-08-03 | Release date: | 2010-09-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Exploring drug target flexibility using in situ click chemistry: application to a mycobacterial transcriptional regulator. Acs Chem.Biol., 5, 2010
|
|
4INP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4inp by Molmil](/molmil-images/mine/4inp) | The crystal structure of Helicobacter pylori Ceue (HP1561) with Ni(II) bound | Descriptor: | ACETATE ION, Iron (III) ABC transporter, periplasmic iron-binding protein, ... | Authors: | Shaik, M.M, Cendron, L, Zanotti, G. | Deposit date: | 2013-01-05 | Release date: | 2014-01-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Helicobacter pylori periplasmic receptor CeuE (HP1561) modulates its nickel affinity via organic metallophores. Mol.Microbiol., 91, 2014
|
|
3M24
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3m24 by Molmil](/molmil-images/mine/3m24) | Crystal structure of TagBFP fluorescent protein | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, CHLORIDE ION, GLYCEROL, ... | Authors: | Malashkevich, V.N, Subach, O.M, Almo, S.C, Verkhusha, V.V. | Deposit date: | 2010-03-06 | Release date: | 2010-05-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural characterization of acylimine-containing blue and red chromophores in mTagBFP and TagRFP fluorescent proteins. Chem.Biol., 17, 2010
|
|
4IDJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4idj by Molmil](/molmil-images/mine/4idj) | S.Aureus a-hemolysin monomer in complex with Fab | Descriptor: | Alpha-hemolysin, Fab Heavy chain, Fab Light chain, ... | Authors: | Strop, P. | Deposit date: | 2012-12-12 | Release date: | 2013-06-26 | Last modified: | 2021-05-26 | Method: | X-RAY DIFFRACTION (3.36 Å) | Cite: | Mechanism of Action and In Vivo Efficacy of a Human-Derived Antibody against Staphylococcus aureus alpha-Hemolysin. J.Mol.Biol., 425, 2013
|
|
1UPW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1upw by Molmil](/molmil-images/mine/1upw) | Crystal structure of the human Liver X receptor beta ligand binding domain in complex with a synthetic agonist | Descriptor: | N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, OXYSTEROLS RECEPTOR LXR-BETA | Authors: | Hoerer, S, Schmid, A, Heckel, A, Budzinski, R.M, Nar, H. | Deposit date: | 2003-10-13 | Release date: | 2004-10-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of the Human Liver X Receptor Beta Ligand-Binding Domain in Complex with a Synthetic Agonist J.Mol.Biol., 334, 2003
|
|
2HCN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hcn by Molmil](/molmil-images/mine/2hcn) | |
3P8H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3p8h by Molmil](/molmil-images/mine/3p8h) | Crystal structure of L3MBTL1 (MBT repeat) in complex with a nicotinamide antagonist | Descriptor: | 3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]pyridine, GLYCEROL, Lethal(3)malignant brain tumor-like protein, ... | Authors: | Lam, R, Herold, J.M, Ouyang, H, Tempel, W, Gao, C, Ravichandran, M, Senisterra, G, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Vedadi, M, Kireev, D, Frye, S.V, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2010-10-13 | Release date: | 2010-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Small-molecule ligands of methyl-lysine binding proteins. J.Med.Chem., 54, 2011
|
|
4GCJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gcj by Molmil](/molmil-images/mine/4gcj) | CDK2 in complex with inhibitor RC-3-89 | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2012-07-30 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
|
|
4GL2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gl2 by Molmil](/molmil-images/mine/4gl2) | Structural Basis for dsRNA duplex backbone recognition by MDA5 | Descriptor: | Interferon-induced helicase C domain-containing protein 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, RNA (5'-R(*AP*UP*CP*CP*GP*CP*GP*GP*CP*CP*CP*U)-3'), ... | Authors: | Wu, B, Hur, S. | Deposit date: | 2012-08-13 | Release date: | 2013-01-09 | Last modified: | 2013-02-06 | Method: | X-RAY DIFFRACTION (3.557 Å) | Cite: | Structural Basis for dsRNA Recognition, Filament Formation, and Antiviral Signal Activation by MDA5. Cell(Cambridge,Mass.), 152, 2013
|
|
3PB5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3pb5 by Molmil](/molmil-images/mine/3pb5) | Endothiapepsin in complex with a fragment | Descriptor: | Endothiapepsin, GLYCEROL, N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-10-20 | Release date: | 2011-10-19 | Last modified: | 2018-03-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
|
|