4IB5
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![BU of 4ib5 by Molmil](/molmil-images/mine/4ib5) | Structure of human protein kinase CK2 catalytic subunit in complex with a CK2beta-competitive cyclic peptide | Descriptor: | CHLORIDE ION, CK2beta-derived cyclic peptide, Casein kinase II subunit alpha, ... | Authors: | Raaf, J, Guerra, B, Neundorf, I, Bopp, B, Issinger, O.-G, Jose, J, Pietsch, M, Niefind, K. | Deposit date: | 2012-12-08 | Release date: | 2013-03-20 | Last modified: | 2013-06-05 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | First structure of protein kinase CK2 catalytic subunit with an effective CK2 beta-competitive ligand Acs Chem.Biol., 8, 2013
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3I3Z
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![BU of 3i3z by Molmil](/molmil-images/mine/3i3z) | Human insulin | Descriptor: | Insulin A chain, Insulin B chain | Authors: | Timofeev, V.I, Bezuglov, V.V, Miroshnikov, K.A, Cuprov-Netochin, R.N, Samigina, V.R, Kuranova, I.P. | Deposit date: | 2009-07-01 | Release date: | 2010-01-05 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | X-ray investigation of gene-engineered human insulin crystallized from a solution containing polysialic acid. Acta Crystallogr.,Sect.F, 66, 2010
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6HRQ
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![BU of 6hrq by Molmil](/molmil-images/mine/6hrq) | Crystal structure of Schistosoma mansoni HDAC8 complexed with NCC-149 | Descriptor: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-09-28 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.845 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HTI
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![BU of 6hti by Molmil](/molmil-images/mine/6hti) | Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 6 | Descriptor: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-10-04 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.693 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HTT
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![BU of 6htt by Molmil](/molmil-images/mine/6htt) | Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 7 | Descriptor: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-10-04 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.748 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6BR3
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![BU of 6br3 by Molmil](/molmil-images/mine/6br3) | Structure of RORgt in complex with a novel inverse agonist TAK-828. | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Nuclear receptor ROR-gamma, {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid | Authors: | Skene, R.J, Hoffman, I. | Deposit date: | 2017-11-29 | Release date: | 2018-03-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist. J. Med. Chem., 61, 2018
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4QN9
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![BU of 4qn9 by Molmil](/molmil-images/mine/4qn9) | Structure of human NAPE-PLD | Descriptor: | (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, 1,2-Distearoyl-sn-glycerophosphoethanolamine, N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D, ... | Authors: | Garau, G. | Deposit date: | 2014-06-17 | Release date: | 2015-06-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.652 Å) | Cite: | Structure of human N-acylphosphatidylethanolamine-hydrolyzing phospholipase D: regulation of fatty acid ethanolamide biosynthesis by bile acids. Structure, 23, 2015
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3WVC
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![BU of 3wvc by Molmil](/molmil-images/mine/3wvc) | Guanylylpyridinol (GP)-bound HcgF from Methanocaldococcus jannaschii | Descriptor: | 5'-O-[(R)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxo-2-sulfanylethyl)pyridin-4-yl]oxy}phosphoryl]guanosine, 5'-O-[(S)-{[2-(carboxymethyl)-6-hydroxy-3,5-dimethylpyridin-4-yl]oxy}(hydroxy)phosphoryl]guanosine, SULFATE ION, ... | Authors: | Fujishiro, T, Ermler, U, Shima, S. | Deposit date: | 2014-05-16 | Release date: | 2015-04-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Protein-pyridinol thioester precursor for biosynthesis of the organometallic acyl-iron ligand in [Fe]-hydrogenase cofactor Nat Commun, 6, 2015
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4JEW
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![BU of 4jew by Molmil](/molmil-images/mine/4jew) | N-acetylornithine aminotransferase from S. typhimurium complexed with L-canaline | Descriptor: | (2S)-2-azanyl-4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxy-butanoic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Bisht, S, Bharath, S.R, Murthy, M.R.N. | Deposit date: | 2013-02-27 | Release date: | 2014-03-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Conformational transitions, ligand specificity and catalysis in N-acetylornithine aminotransferase: Implications on drug designing and rational enzyme engineering in omega aminotransferases. To be Published
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6HI2
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![BU of 6hi2 by Molmil](/molmil-images/mine/6hi2) | PI3 Kinase Delta in complex with 3{6[(1S,6R)3oxabicyclo[4.1.0]heptan6yl]pyridin2yl}phenol | Descriptor: | 3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Convery, M.A, Summers, D, Peace, S. | Deposit date: | 2018-08-29 | Release date: | 2019-09-11 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines. to be published
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4JL4
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![BU of 4jl4 by Molmil](/molmil-images/mine/4jl4) | |
3WVB
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![BU of 3wvb by Molmil](/molmil-images/mine/3wvb) | HcgF from Methanocaldococcus jannaschii | Descriptor: | UPF0254 protein MJ1251 | Authors: | Fujishiro, T, Ermler, U, Shima, S. | Deposit date: | 2014-05-16 | Release date: | 2015-04-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Protein-pyridinol thioester precursor for biosynthesis of the organometallic acyl-iron ligand in [Fe]-hydrogenase cofactor Nat Commun, 6, 2015
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6I8B
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![BU of 6i8b by Molmil](/molmil-images/mine/6i8b) | Crystal structure of Spindlin1 in complex with the inhibitor VinSpinIn | Descriptor: | 2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone, DIMETHYL SULFOXIDE, GLYCINE, ... | Authors: | Johansson, C, Fagan, V, Brennan, P.E, Sorrell, F.J, Krojer, T, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | Deposit date: | 2018-11-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function. J.Med.Chem., 62, 2019
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5TMF
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![BU of 5tmf by Molmil](/molmil-images/mine/5tmf) | Re-refinement of thermus thermophilus RNA polymerase | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | Authors: | Wang, J. | Deposit date: | 2016-10-12 | Release date: | 2016-11-23 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | On the validation of crystallographic symmetry and the quality of structures. Protein Sci., 24, 2015
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7CZE
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![BU of 7cze by Molmil](/molmil-images/mine/7cze) | Crystal structure of Epstein-Barr virus (EBV) gHgL and in complex with the ligand binding domian (LBD) of EphA2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein H, Envelope glycoprotein L, ... | Authors: | Su, C, Wu, L.L, Song, H, Chai, Y, Qi, J.X, Yan, J.H, Gao, G.F. | Deposit date: | 2020-09-08 | Release date: | 2020-10-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Molecular basis of EphA2 recognition by gHgL from gammaherpesviruses. Nat Commun, 11, 2020
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3RLN
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![BU of 3rln by Molmil](/molmil-images/mine/3rln) | |
3WVA
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![BU of 3wva by Molmil](/molmil-images/mine/3wva) | |
4DFD
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![BU of 4dfd by Molmil](/molmil-images/mine/4dfd) | Crystal structure of had family enzyme bt-2542 (target efi-501088) from bacteroides thetaiotaomicron, magnesium complex | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Putative haloacid dehalogenase-like hydrolase, ... | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Allen, K, Dunaway-Mariano, D, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-01-23 | Release date: | 2012-02-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of Protein Bt-2542 from Bacteroides Thetaiotaomicron (Target Efi-501088) To be Published
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5A91
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![BU of 5a91 by Molmil](/molmil-images/mine/5a91) | 15K X-ray ligand free: Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | Descriptor: | Beta-lactamase Toho-1, SULFATE ION | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | Deposit date: | 2015-07-17 | Release date: | 2015-12-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography. J.Med.Chem., 59, 2016
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4OOU
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![BU of 4oou by Molmil](/molmil-images/mine/4oou) | Crystal structure of beta-1,4-D-mannanase from Cryptopygus antarcticus | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-1,4-mannanase | Authors: | Kim, M.-K, An, Y.J, Jeong, C.-S, Cha, S.-S. | Deposit date: | 2014-02-04 | Release date: | 2014-08-06 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Structure-based investigation into the functional roles of the extended loop and substrate-recognition sites in an endo-beta-1,4-d-mannanase from the Antarctic springtail, Cryptopygus antarcticus. Proteins, 82, 2014
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3EFQ
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![BU of 3efq by Molmil](/molmil-images/mine/3efq) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-714 | Descriptor: | 1-(2,2-diphosphonoethyl)-3-(octyloxy)pyridinium, Farnesyl pyrophosphate synthase, MAGNESIUM ION | Authors: | Cao, R, Gao, Y, Robinson, H, Oldfield, E. | Deposit date: | 2008-09-09 | Release date: | 2009-05-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation. J.Am.Chem.Soc., 131, 2009
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3ZE8
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![BU of 3ze8 by Molmil](/molmil-images/mine/3ze8) | 3D structure of the Ni-Fe-Se hydrogenase from D. vulgaris Hildenborough in the reduced state at 1.95 Angstroms | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, CHLORIDE ION, FE (II) ION, ... | Authors: | Marques, M.C, Coelho, R, Pereira, I.A.C, Matias, P.M. | Deposit date: | 2012-12-03 | Release date: | 2013-06-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Redox State-Dependent Changes in the Crystal Structure of [Nifese] Hydrogenase from Desulfovibrio Vulgaris Hildenborough Int.J.Hydrogen Energy, 38, 2013
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3K02
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![BU of 3k02 by Molmil](/molmil-images/mine/3k02) | Crystal structures of the GacH receptor of Streptomyces glaucescens GLA.O in the unliganded form and in complex with acarbose and an acarbose homolog. Comparison with acarbose-loaded maltose binding protein of Salmonella typhimurium. | Descriptor: | 4,6-dideoxy-4-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-allopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose, Acarbose/maltose binding protein GacH, SULFATE ION | Authors: | Vahedi-Faridi, A, Licht, A, Bulut, H, Schneider, E. | Deposit date: | 2009-09-24 | Release date: | 2010-02-16 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystal Structures of the Solute Receptor GacH of Streptomyces glaucescens in Complex with Acarbose and an Acarbose Homolog: Comparison with the Acarbose-Loaded Maltose-Binding Protein of Salmonella typhimurium. J.Mol.Biol., 397, 2010
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3ZE6
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![BU of 3ze6 by Molmil](/molmil-images/mine/3ze6) | 3D structure of the Ni-Fe-Se hydrogenase from D. vulgaris Hildenborough in the as-isolated oxidized state at 1.50 Angstroms | Descriptor: | 3-[DODECYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE, BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS(CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II), CARBONMONOXIDE-(DICYANO) IRON, ... | Authors: | Marques, M.C, Coelho, R, Pereira, I.A.C, Matias, P.M. | Deposit date: | 2012-12-03 | Release date: | 2013-06-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Redox State-Dependent Changes in the Crystal Structure of [Nifese] Hydrogenase from Desulfovibrio Vulgaris Hildenborough Int.J.Hydrogen Energy, 2013
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6HUW
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![BU of 6huw by Molmil](/molmil-images/mine/6huw) | |