8QMZ
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![BU of 8qmz by Molmil](/molmil-images/mine/8qmz) | Soluble epoxide hydrolase in complex with RK4 | Descriptor: | (3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-5-carboxamide, 1,2-ETHANEDIOL, Bifunctional epoxide hydrolase 2 | Authors: | Kumar, A, Zhu, F, Ehrler, J.M.H, Li, F, Empel, C, Xu, Y, Atodiresei, I, Koenigs, R.M, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-25 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Photosensitization enables Pauson-Khand-type reactions with nitrenes. Science, 383, 2024
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2AP2
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3RDC
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![BU of 3rdc by Molmil](/molmil-images/mine/3rdc) | Human Cyclophilin D Complexed with an Inhibitor | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ethyl N-[(4-aminobenzyl)carbamoyl]glycinate | Authors: | Colliandre, L, Ahmed-Belkacem, H, Bessin, Y, Pawlotsky, J.M, Guichou, J.F. | Deposit date: | 2011-04-01 | Release date: | 2012-03-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Combining 'dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography. Acta Crystallogr.,Sect.D, 71, 2015
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1SCY
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![BU of 1scy by Molmil](/molmil-images/mine/1scy) | |
3HKX
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![BU of 3hkx by Molmil](/molmil-images/mine/3hkx) | |
8QZD
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![BU of 8qzd by Molmil](/molmil-images/mine/8qzd) | Soluble epoxide hydrolase in complex with Epoxykinin | Descriptor: | 1,2-ETHANEDIOL, 2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-N-cycloheptyl-ethanamide, BROMIDE ION, ... | Authors: | Kumar, A, Ehrler, J.M.H, Ziegler, S, Doetsch, L, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-27 | Release date: | 2024-02-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of the sEH Inhibitor Epoxykynin as a Potent Kynurenine Pathway Modulator. J.Med.Chem., 67, 2024
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1T65
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![BU of 1t65 by Molmil](/molmil-images/mine/1t65) | Crystal structure of the androgen receptor ligand binding domain with DHT and a peptide derived form its physiological coactivator GRIP1 NR box 2 bound in a non-helical conformation | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, Nuclear receptor coactivator 2 | Authors: | Estebanez-Perpina, E, Moore, J.M.R, Mar, E, Nguyen, P, Delgado-Rodrigues, E, Baxter, J.D, Webb, P, Fletterick, R.J, Guy, R.K. | Deposit date: | 2004-05-05 | Release date: | 2005-01-25 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | The Molecular Mechanisms of Coactivator Utilization in Ligand-dependent Transactivation by the Androgen Receptor. J.Biol.Chem., 280, 2005
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3F8B
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![BU of 3f8b by Molmil](/molmil-images/mine/3f8b) | Crystal structure of the multidrug binding transcriptional regulator LmrR in drug free state | Descriptor: | Transcriptional regulator, PadR-like family | Authors: | Madoori, P.K, Agustiandari, H, Driessen, A.J.M, Thunnissen, A.-M.W.H. | Deposit date: | 2008-11-12 | Release date: | 2008-12-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of the transcriptional regulator LmrR and its mechanism of multidrug recognition. Embo J., 28, 2009
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3F8F
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![BU of 3f8f by Molmil](/molmil-images/mine/3f8f) | Crystal structure of multidrug binding transcriptional regulator LmrR complexed with Daunomycin | Descriptor: | DAUNOMYCIN, Transcriptional regulator, PadR-like family | Authors: | Madoori, P.K, Agustiandari, H, Driessen, A.J.M, Thunnissen, A.-M.W.H. | Deposit date: | 2008-11-12 | Release date: | 2008-12-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of the transcriptional regulator LmrR and its mechanism of multidrug recognition. Embo J., 28, 2009
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4KS2
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![BU of 4ks2 by Molmil](/molmil-images/mine/4ks2) | Influenza Neuraminidase in complex with antiviral compound (3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid | Descriptor: | (3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, CALCIUM ION, Neuraminidase | Authors: | Kerry, P.S, Russell, R.J.M. | Deposit date: | 2013-05-17 | Release date: | 2013-10-30 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.595 Å) | Cite: | Structural basis for a class of nanomolar influenza A neuraminidase inhibitors. Sci Rep, 3, 2013
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4H7C
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![BU of 4h7c by Molmil](/molmil-images/mine/4h7c) | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 1-{4-[(2-methyl-1-piperidinyl)sulfonyl]phenyl}-2-pyrrolidinone | Descriptor: | 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Turnbull, A.P, Heinrich, D, Jamieson, S.M.F, Flanagan, J.U, Silva, S, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Denny, W.A. | Deposit date: | 2012-09-20 | Release date: | 2013-03-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Synthesis and structure-activity relationships for 1-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-ones as novel non-carboxylate inhibitors of the aldo-keto reductase enzyme AKR1C3. Eur.J.Med.Chem., 62C, 2013
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4KS4
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![BU of 4ks4 by Molmil](/molmil-images/mine/4ks4) | Influenza Neuraminidase in complex with antiviral compound (3S,4R,5R)-4-(acetylamino)-3-{4-[(1R)-1-hydroxypropyl]-1H-1,2,3-triazol-1-yl}-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid | Descriptor: | (3S,4R,5R)-4-(acetylamino)-3-{4-[(1R)-1-hydroxypropyl]-1H-1,2,3-triazol-1-yl}-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, CALCIUM ION, Neuraminidase | Authors: | Kerry, P.S, Russell, R.J.M. | Deposit date: | 2013-05-17 | Release date: | 2013-10-30 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.495 Å) | Cite: | Structural basis for a class of nanomolar influenza A neuraminidase inhibitors. Sci Rep, 3, 2013
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4KS3
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![BU of 4ks3 by Molmil](/molmil-images/mine/4ks3) | Influenza Neuraminidase in complex with antiviral compound (3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid | Descriptor: | (3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, CALCIUM ION, Neuraminidase | Authors: | Kerry, P.S, Russell, R.J.M. | Deposit date: | 2013-05-17 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for a class of nanomolar influenza A neuraminidase inhibitors. Sci Rep, 3, 2013
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4KS5
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![BU of 4ks5 by Molmil](/molmil-images/mine/4ks5) | Influenza neuraminidase in complex with antiviral compound (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid | Descriptor: | (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, CALCIUM ION, Neuraminidase | Authors: | Kerry, P.S, Russell, R.J.M. | Deposit date: | 2013-05-17 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.699 Å) | Cite: | Structural basis for a class of nanomolar influenza A neuraminidase inhibitors. Sci Rep, 3, 2013
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1QUB
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![BU of 1qub by Molmil](/molmil-images/mine/1qub) | CRYSTAL STRUCTURE OF THE GLYCOSYLATED FIVE-DOMAIN HUMAN BETA2-GLYCOPROTEIN I PURIFIED FROM BLOOD PLASMA | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEIN (human beta2-Glycoprotein I), ... | Authors: | Bouma, B, de Groot, P.G, van den Elsen, J.M.H, Ravelli, R.B.G, Schouten, A, Simmelink, M.J.A, Derksen, R.H.W.M, Kroon, J, Gros, P. | Deposit date: | 1999-07-01 | Release date: | 1999-10-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Adhesion mechanism of human beta(2)-glycoprotein I to phospholipids based on its crystal structure. EMBO J., 18, 1999
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1QVO
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![BU of 1qvo by Molmil](/molmil-images/mine/1qvo) | STRUCTURES OF HLA-A*1101 IN COMPLEX WITH IMMUNODOMINANT NONAMER AND DECAMER HIV-1 EPITOPES CLEARLY REVEAL THE PRESENCE OF A MIDDLE ANCHOR RESIDUE | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A-11 alpha chain, ... | Authors: | Li, L, McNicholl, J.M, Bouvier, M. | Deposit date: | 2003-08-28 | Release date: | 2004-06-01 | Last modified: | 2020-02-19 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Structures of HLA-A*1101 complexed with immunodominant nonamer and decamer HIV-1 epitopes clearly reveal the presence of a middle, secondary anchor residue. J.Immunol., 172, 2004
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4MAE
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![BU of 4mae by Molmil](/molmil-images/mine/4mae) | Methanol dehydrogenase from Methylacidiphilum fumariolicum SolV | Descriptor: | CERIUM (III) ION, Methanol dehydrogenase, POLYETHYLENE GLYCOL (N=34), ... | Authors: | Pol, A.J, Barends, T.R.M, Dietl, A, Khadem, A.F, Eygenstein, J, Jetten, M.S.M, Op den Camp, H.J.M. | Deposit date: | 2013-08-16 | Release date: | 2013-09-18 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Rare earth metals are essential for methanotrophic life in volcanic mudpots. ENVIRON.MICROBIOL., 16, 2014
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2CYG
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![BU of 2cyg by Molmil](/molmil-images/mine/2cyg) | Crystal structure at 1.45- resolution of the major allergen endo-beta-1,3-glucanase of banana as a molecular basis for the latex-fruit syndrome | Descriptor: | beta-1, 3-glucananse | Authors: | Receveur-Brechot, V, Czjzek, M, Barre, A, Roussel, A, Peumans, W.J, Van Damme, E.J.M, Rouge, P. | Deposit date: | 2005-07-07 | Release date: | 2005-11-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystal structure at 1.45-A resolution of the major allergen endo-beta-1,3-glucanase of banana as a molecular basis for the latex-fruit syndrome Proteins, 63, 2006
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4KS1
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![BU of 4ks1 by Molmil](/molmil-images/mine/4ks1) | Influenza neuraminidase in complex with antiviral compound (3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid | Descriptor: | (3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Kerry, P.S, Russell, R.J.M. | Deposit date: | 2013-05-17 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for a class of nanomolar influenza A neuraminidase inhibitors. Sci Rep, 3, 2013
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2L44
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![BU of 2l44 by Molmil](/molmil-images/mine/2l44) | C-terminal zinc knuckle of the HIVNCp7 | Descriptor: | C-terminal Zinc Knucle of the HIV-NCP7, ZINC ION | Authors: | Quintal, S.M.O, Viegas, A.J.M, Cabrita, E.J, Farrell, N.P, Erhardt, S. | Deposit date: | 2010-10-01 | Release date: | 2011-10-12 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Platinated DNA affects zinc finger conformation. Interaction of a platinated single-stranded oligonucleotide and the C-terminal zinc finger of nucleocapsid protein HIVNCp7. Biochemistry, 51, 2012
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3IDQ
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![BU of 3idq by Molmil](/molmil-images/mine/3idq) | Crystal structure of S. cerevisiae Get3 at 3.7 Angstrom resolution | Descriptor: | ATPase GET3, NICKEL (II) ION, ZINC ION | Authors: | Suloway, C.J.M, Chartron, J.W, Zaslaver, M, Clemons Jr, W.M. | Deposit date: | 2009-07-21 | Release date: | 2009-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.701 Å) | Cite: | Model for eukaryotic tail-anchored protein binding based on the structure of Get3 Proc.Natl.Acad.Sci.USA, 106, 2009
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4FAM
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![BU of 4fam by Molmil](/molmil-images/mine/4fam) | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid (17) | Descriptor: | 1,2-ETHANEDIOL, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid, Aldo-keto reductase family 1 member C3, ... | Authors: | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | Deposit date: | 2012-05-22 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3 J.Med.Chem., 55, 2012
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3IBG
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![BU of 3ibg by Molmil](/molmil-images/mine/3ibg) | Crystal structure of Aspergillus fumigatus Get3 with bound ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATPase, subunit of the Get complex | Authors: | Suloway, C.J.M, Chartron, J.W, Zaslaver, M, Clemons Jr, W.M. | Deposit date: | 2009-07-15 | Release date: | 2009-08-25 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Model for eukaryotic tail-anchored protein binding based on the structure of Get3 Proc.Natl.Acad.Sci.USA, 106, 2009
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1Z3Q
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![BU of 1z3q by Molmil](/molmil-images/mine/1z3q) | Resolution of the structure of the allergenic and antifungal banana fruit thaumatin-like protein at 1.7A | Descriptor: | 1,2-ETHANEDIOL, Thaumatin-like Protein | Authors: | Leone, P, Menu-Bouaouiche, L, Peumans, W.J, Barre, A, Payan, F, Roussel, A, Van Damme, E.J.M, Rouge, P. | Deposit date: | 2005-03-14 | Release date: | 2006-01-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Resolution of the structure of the allergenic and antifungal banana fruit thaumatin-like protein at 1.7-A Biochimie, 88, 2006
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4HMN
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![BU of 4hmn by Molmil](/molmil-images/mine/4hmn) | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (4-(4-Chlorophenyl)piperazin-1-yl)(morpholino)methanone (24) | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Turnbull, A.P, Flanagan, J.U, Atwell, G.J, Heinrich, D.M, Jamieson, S.M.F, Brooke, D.G, Silva, S, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Denny, W.A. | Deposit date: | 2012-10-18 | Release date: | 2013-11-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Morpholylureas are a new class of potent and selective inhibitors of the type 5 17-beta-hydroxysteroid dehydrogenase (AKR1C3). Bioorg.Med.Chem., 22, 2014
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