1QRM
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![BU of 1qrm by Molmil](/molmil-images/mine/1qrm) | A CLOSER LOOK AT THE ACTIVE SITE OF GAMMA-CARBONIC ANHYDRASES: HIGH RESOLUTION CRYSTAL STRUCTURES OF THE CARBONIC ANHYDRASE FROM METHANOSARCINA THERMOPHILA | Descriptor: | CARBONIC ANHYDRASE, SULFATE ION, ZINC ION | Authors: | Iverson, T.M, Alber, B.E, Kisker, C, Ferry, J.G, Rees, D.C. | Deposit date: | 1999-06-15 | Release date: | 1999-06-25 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A closer look at the active site of gamma-class carbonic anhydrases: high-resolution crystallographic studies of the carbonic anhydrase from Methanosarcina thermophila. Biochemistry, 39, 2000
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4BHX
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![BU of 4bhx by Molmil](/molmil-images/mine/4bhx) | Crystal structure of the SCAN domain from human paternally expressed gene 3 protein | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, PATERNALLY-EXPRESSED GENE 3 PROTEIN, ... | Authors: | Rimsa, V, Eadsforth, T.C, Hunter, W.N. | Deposit date: | 2013-04-09 | Release date: | 2013-04-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure of the Scan Domain of Human Paternally Expressed Gene 3 Protein. Plos One, 8, 2013
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2RAC
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![BU of 2rac by Molmil](/molmil-images/mine/2rac) | AMICYANIN REDUCED, PH 7.7, 1.3 ANGSTROMS | Descriptor: | COPPER (I) ION, PROTEIN (AMICYANIN) | Authors: | Cunane, L.M, Chen, Z.-W, Durley, R.C.E, Mathews, F.S. | Deposit date: | 1998-10-02 | Release date: | 1998-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Molecular basis for interprotein complex-dependent effects on the redox properties of amicyanin. Biochemistry, 37, 1998
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7VRK
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![BU of 7vrk by Molmil](/molmil-images/mine/7vrk) | crystal structure of BRD2-BD1 in complex with purine derivative | Descriptor: | Bromodomain-containing protein 2, SULFATE ION, THEOPHYLLINE | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S, Mathur, S. | Deposit date: | 2021-10-23 | Release date: | 2023-02-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Structural and biochemical insights into purine-based drug molecules in hBRD2 delineate a unique binding mode opening new vistas in the design of inhibitors of the BET family. Acta Crystallogr D Struct Biol, 79, 2023
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8SWL
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![BU of 8swl by Molmil](/molmil-images/mine/8swl) | |
5M6F
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![BU of 5m6f by Molmil](/molmil-images/mine/5m6f) | Small Molecule inhibitors of IAP | Descriptor: | 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | Authors: | Williams, P.A. | Deposit date: | 2016-10-25 | Release date: | 2017-05-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP). J. Med. Chem., 60, 2017
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4XAO
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![BU of 4xao by Molmil](/molmil-images/mine/4xao) | Crystal structure of the hPXR-LBD obtained in presence of the pesticide trans-nonachlor | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ISOPROPYL ALCOHOL, Nuclear receptor subfamily 1 group I member 2 | Authors: | Delfosse, V, Huet, T, Bourguet, W. | Deposit date: | 2014-12-15 | Release date: | 2015-09-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds. Nat Commun, 6, 2015
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7N9D
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1WN3
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![BU of 1wn3 by Molmil](/molmil-images/mine/1wn3) | Crystal structure of TT0310 protein from Thermus thermophilus HB8 | Descriptor: | ACETATE ION, CHLORIDE ION, HEXANOYL-COENZYME A, ... | Authors: | Kunishima, N, Sugahara, M, Miyano, M, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2004-07-27 | Release date: | 2005-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Novel Induced-fit Reaction Mechanism of Asymmetric Hot Dog Thioesterase PaaI J.Mol.Biol., 352, 2005
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6MQ3
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![BU of 6mq3 by Molmil](/molmil-images/mine/6mq3) | Structure of Cysteine-free Human Insulin-Degrading Enzyme in complex with Substrate-selective Macrocycle Inhibitor 63 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Insulin-degrading enzyme, {(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decan-10-yl}methanol | Authors: | Tan, G.A, Seeliger, M.A, Welsh, A.J, Maianti, J.P, Liu, D.R. | Deposit date: | 2018-10-09 | Release date: | 2019-04-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.569147 Å) | Cite: | Substrate-selective inhibitors that reprogram the activity of insulin-degrading enzyme. Nat.Chem.Biol., 15, 2019
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2HAM
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![BU of 2ham by Molmil](/molmil-images/mine/2ham) | Crystal structure of VDR LBD complexed to 2alpha-propyl-calcitriol | Descriptor: | 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3, Vitamin D3 receptor | Authors: | Hourai, S, Rochel, N, Moras, D. | Deposit date: | 2006-06-13 | Release date: | 2006-08-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues J.Med.Chem., 49, 2006
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2HAR
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![BU of 2har by Molmil](/molmil-images/mine/2har) | Crystal structure of VDR LBD in complex with 2 alpha-(3-hydroxy-1-propoxy) calcitriol | Descriptor: | 2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3, Vitamin D3 receptor | Authors: | Hourai, S, Rochel, N, Moras, D. | Deposit date: | 2006-06-13 | Release date: | 2006-08-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues J.Med.Chem., 49, 2006
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6Y59
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![BU of 6y59 by Molmil](/molmil-images/mine/6y59) | 5-HT3A receptor in Salipro (apo, C5 symmetric) | Descriptor: | 5-hydroxytryptamine receptor 3A | Authors: | Zhang, Y, Dijkman, P.M, Zou, R, Zandl-Lang, M, Sanchez, R.M, Eckhardt-Strelau, L, Koefeler, H, Vogel, H, Yuan, S, Kudryashev, M. | Deposit date: | 2020-02-25 | Release date: | 2020-12-23 | Last modified: | 2021-03-03 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Asymmetric opening of the homopentameric 5-HT 3A serotonin receptor in lipid bilayers. Nat Commun, 12, 2021
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5O8F
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![BU of 5o8f by Molmil](/molmil-images/mine/5o8f) | Structure of a chimaeric beta3-alpha5 GABAA receptor in complex with nanobody Nb25 and pregnanolone | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Gamma-aminobutyric acid receptor subunit beta-3,Gamma-aminobutyric acid receptor subunit alpha-5,Gamma-aminobutyric acid receptor subunit alpha-5, Nanobody Nb25, ... | Authors: | Miller, P.S, Scott, S, Masiulis, S, De Colibus, L, Pardon, E, Steyaert, J, Aricescu, A.R. | Deposit date: | 2017-06-13 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for GABAA receptor potentiation by neurosteroids. Nat. Struct. Mol. Biol., 24, 2017
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2C8W
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![BU of 2c8w by Molmil](/molmil-images/mine/2c8w) | thrombin inhibitors | Descriptor: | (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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4XX0
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![BU of 4xx0 by Molmil](/molmil-images/mine/4xx0) | CoA bound to pig GTP-specific succinyl-CoA synthetase | Descriptor: | COENZYME A, GLYCEROL, PHOSPHATE ION, ... | Authors: | Fraser, M.E, Huang, J, Malhi, M. | Deposit date: | 2015-01-29 | Release date: | 2015-08-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of GTP-specific succinyl-CoA synthetase in complex with CoA. Acta Crystallogr.,Sect.F, 71, 2015
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4CI4
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![BU of 4ci4 by Molmil](/molmil-images/mine/4ci4) | |
4PME
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![BU of 4pme by Molmil](/molmil-images/mine/4pme) | Human transthyretin (TTR) complexed with ferulic acid and curcumin. | Descriptor: | (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one, 1,2-ETHANEDIOL, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, ... | Authors: | Stura, E.A, Ciccone, L. | Deposit date: | 2014-05-21 | Release date: | 2014-10-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.264 Å) | Cite: | Transthyretin complexes with curcumin and bromo-estradiol: evaluation of solubilizing multicomponent mixtures. N Biotechnol, 32, 2014
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2HQ6
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![BU of 2hq6 by Molmil](/molmil-images/mine/2hq6) | Structure of the Cyclophilin_CeCYP16-Like Domain of the Serologically Defined Colon Cancer Antigen 10 from Homo Sapiens | Descriptor: | GLYCEROL, IODIDE ION, Serologically defined colon cancer antigen 10 | Authors: | Walker, J.R, Davis, T, Paramanathan, R, Newman, E.M, Finerty Jr, P.J, Mackenzie, F, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2006-07-18 | Release date: | 2006-08-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural and biochemical characterization of the human cyclophilin family of peptidyl-prolyl isomerases. PLoS Biol., 8, 2010
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7NQ1
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![BU of 7nq1 by Molmil](/molmil-images/mine/7nq1) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 6-((S)-hydroxy(phenyl)methyl)-N2-methyl-N4-((1S,2S)-2-methylcyclopropyl)pyridine-2,4-dicarboxamide | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-[(~{S})-oxidanyl(phenyl)methyl]pyridine-2,4-dicarboxamide | Authors: | Chung, C. | Deposit date: | 2021-02-28 | Release date: | 2021-07-21 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins. J.Med.Chem., 64, 2021
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7NQ2
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![BU of 7nq2 by Molmil](/molmil-images/mine/7nq2) | |
7NQ3
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![BU of 7nq3 by Molmil](/molmil-images/mine/7nq3) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N4-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-6-((S)-methoxy(phenyl)methyl)-N2-methylpyridine-2,4-dicarboxamide | Descriptor: | 1,2-ETHANEDIOL, 6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide, Bromodomain-containing protein 2 | Authors: | Chung, C. | Deposit date: | 2021-02-28 | Release date: | 2021-07-21 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.603 Å) | Cite: | Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins. J.Med.Chem., 64, 2021
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3UM8
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![BU of 3um8 by Molmil](/molmil-images/mine/3um8) | Wild-type Plasmodium falciparum DHFR-TS complexed with cycloguanil and NADPH | Descriptor: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Vanichtanankul, J, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | Deposit date: | 2011-11-12 | Release date: | 2012-07-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil. Antimicrob.Agents Chemother., 56, 2012
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2C8X
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![BU of 2c8x by Molmil](/molmil-images/mine/2c8x) | thrombin inhibitors | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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1GO4
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![BU of 1go4 by Molmil](/molmil-images/mine/1go4) | Crystal structure of Mad1-Mad2 reveals a conserved Mad2 binding motif in Mad1 and Cdc20. | Descriptor: | Mitotic spindle assembly checkpoint protein MAD1, Mitotic spindle assembly checkpoint protein MAD2A | Authors: | Sironi, L, Mapelli, M, Jeang, K.T, Musacchio, A. | Deposit date: | 2001-10-17 | Release date: | 2002-05-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structure of the tetrameric Mad1-Mad2 core complex: implications of a 'safety belt' binding mechanism for the spindle checkpoint. EMBO J., 21, 2002
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