6GIH
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![BU of 6gih by Molmil](/molmil-images/mine/6gih) | Crystal Structure of CK2alpha with CAM187 bound | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, [3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine | Authors: | Brear, P, Iegre, J, North, A, De Fusco, C, Georgiou, K, Lubin, A, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2018-05-11 | Release date: | 2018-05-23 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface. Bioorg. Med. Chem., 26, 2018
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4RX2
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![BU of 4rx2 by Molmil](/molmil-images/mine/4rx2) | A triple mutant in the omega-loop of TEM-1 beta-lactamase changes the substrate profile via a large conformational change and an altered general base for catalysis | Descriptor: | Beta-lactamase TEM, SULFATE ION | Authors: | Stojanoski, V, Chow, D, Hu, L, Sankaran, B, Gilbert, H, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2014-12-08 | Release date: | 2015-03-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.315 Å) | Cite: | A Triple Mutant in the Omega-loop of TEM-1 beta-Lactamase Changes the Substrate Profile via a Large Conformational Change and an Altered General Base for Catalysis. J.Biol.Chem., 290, 2015
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4RP6
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6EHK
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![BU of 6ehk by Molmil](/molmil-images/mine/6ehk) | The crystal structure of CK2alpha in complex with CAM4712 and compound 37 | Descriptor: | 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine, 2-hydroxy-5-methylbenzoic acid, ACETATE ION, ... | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-09-13 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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6EHU
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![BU of 6ehu by Molmil](/molmil-images/mine/6ehu) | The crystal structure of CK2alpha in complex with compound 32 | Descriptor: | 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]methyl]ethanamine, ACETATE ION, Casein kinase II subunit alpha | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2017-09-15 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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4RSU
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![BU of 4rsu by Molmil](/molmil-images/mine/4rsu) | Crystal structure of the light and hvem complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | Authors: | Liu, W, Ramagoal, U.A, Himmel, D, Bonanno, J.B, Nathenson, S.G, Almo, S.C, Atoms-to-Animals: The Immune Function Network (IFN), New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2014-11-11 | Release date: | 2015-02-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | HVEM structures and mutants reveal distinct functions of binding to LIGHT and BTLA/CD160. J.Exp.Med., 218, 2021
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6GBL
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![BU of 6gbl by Molmil](/molmil-images/mine/6gbl) | Repertoires of functionally diverse enzymes through computational design at epistatic active-site positions | Descriptor: | 1,2-ETHANEDIOL, CACODYLATE ION, FORMIC ACID, ... | Authors: | Khersonsky, O, Lipsh, R, Avizemer, Z, Goldsmith, M, Ashani, Y, Leader, H, Dym, O, Rogotner, S, Trudeau, D, Tawfik, D.S, Fleishman, S.J. | Deposit date: | 2018-04-15 | Release date: | 2018-10-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Automated Design of Efficient and Functionally Diverse Enzyme Repertoires. Mol. Cell, 72, 2018
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4R36
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![BU of 4r36 by Molmil](/molmil-images/mine/4r36) | Crystal structure analysis of LpxA, a UDP-N-acetylglucosamine acyltransferase from Bacteroides fragilis 9343 | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ACETATE ION, ... | Authors: | Ngo, A, Fong, K, Cox, D, Fisher, A, Chen, X. | Deposit date: | 2014-08-14 | Release date: | 2015-05-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of Bacteroides fragilis uridine 5'-diphosphate-N-acetylglucosamine (UDP-GlcNAc) acyltransferase (BfLpxA). Acta Crystallogr.,Sect.D, 71, 2015
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4RDY
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![BU of 4rdy by Molmil](/molmil-images/mine/4rdy) | Crystal structure of VmoLac bound to 3-oxo-C10 AHL | Descriptor: | 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide, COBALT (II) ION, GLYCEROL, ... | Authors: | Hiblot, J, Bzdrenga, J, Champion, C, Gotthard, G, Gonzalez, D, Chabriere, E, Elias, M. | Deposit date: | 2014-09-20 | Release date: | 2015-02-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of VmoLac, a tentative quorum quenching lactonase from the extremophilic crenarchaeon Vulcanisaeta moutnovskia. Sci Rep, 5, 2015
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4TSZ
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![BU of 4tsz by Molmil](/molmil-images/mine/4tsz) | Crystal structure of DNA polymerase sliding clamp from Pseudomonas aeruginosa with ligand | Descriptor: | ACE-GLN-ALC-ASP-LEU-ZCL peptide, DNA polymerase III subunit beta | Authors: | Olieric, V, Burnouf, D, Ennifar, E, Wolff, P. | Deposit date: | 2014-06-19 | Release date: | 2014-09-10 | Last modified: | 2016-12-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Differential Modes of Peptide Binding onto Replicative Sliding Clamps from Various Bacterial Origins. J.Med.Chem., 57, 2014
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6GMD
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![BU of 6gmd by Molmil](/molmil-images/mine/6gmd) | The crystal structure of CK2alpha in complex with compound 3 | Descriptor: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, ... | Authors: | Brear, P, Iegre, J, North, A, De Fusco, C, Georgiou, K, Lubin, A, Carro, L, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2018-05-25 | Release date: | 2018-06-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface. Bioorg. Med. Chem., 26, 2018
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6GY5
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![BU of 6gy5 by Molmil](/molmil-images/mine/6gy5) | Crystal structure of the kelch domain of human KLHL20 in complex with DAPK1 peptide | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Death-associated protein kinase 1, ... | Authors: | Chen, Z, Hozjan, V, Strain-Damerell, C, Williams, E, Wang, D, Cooper, C.D.O, Sanvitale, C.E, Fairhead, M, Carpenter, E.P, Pike, A.C.W, Krojer, T, Srikannathasan, V, Sorrell, F, Johansson, C, Mathea, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2018-06-28 | Release date: | 2018-08-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.086 Å) | Cite: | Structural Basis for Recruitment of DAPK1 to the KLHL20 E3 Ligase. Structure, 27, 2019
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4PSY
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![BU of 4psy by Molmil](/molmil-images/mine/4psy) | 100K crystal structure of Escherichia coli dihydrofolate reductase | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Wilson, M.A, Wan, Q, Bennet, B.C, Dealwis, C, Ringe, D, Petsko, G.A. | Deposit date: | 2014-03-08 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.85 Å) | Cite: | Toward resolving the catalytic mechanism of dihydrofolate reductase using neutron and ultrahigh-resolution X-ray crystallography. Proc.Natl.Acad.Sci.USA, 22, 2014
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4PDZ
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![BU of 4pdz by Molmil](/molmil-images/mine/4pdz) | Crystal Structure of Calcium-loaded S100B bound to SBi4172 | Descriptor: | 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J. | Deposit date: | 2014-04-22 | Release date: | 2014-10-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B. Biochemistry, 53, 2014
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4TR7
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4RX3
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![BU of 4rx3 by Molmil](/molmil-images/mine/4rx3) | A triple mutant in the omega-loop of TEM-1 beta-lactamase changes the substrate profile via a large conformational change and an altered general base for catalysis | Descriptor: | Beta-lactamase TEM, CITRATE ANION | Authors: | Stojanoski, V, Chow, D, Hu, L, Sankaran, B, Gilbert, H, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2014-12-08 | Release date: | 2015-03-04 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | A Triple Mutant in the Omega-loop of TEM-1 beta-Lactamase Changes the Substrate Profile via a Large Conformational Change and an Altered General Base for Catalysis. J.Biol.Chem., 290, 2015
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3LHA
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![BU of 3lha by Molmil](/molmil-images/mine/3lha) | |
2J2C
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![BU of 2j2c by Molmil](/molmil-images/mine/2j2c) | Crystal structure of Human Cytosolic 5'-Nucleotidase II (NT5C2, cN-II) | Descriptor: | CYTOSOLIC PURINE 5'-NUCLEOTIDASE, GLYCEROL, MAGNESIUM ION, ... | Authors: | Wallden, K, Stenmark, P, Arrowsmith, C, Berglund, H, Busam, R, Collins, R, Edwards, A, Ehn, M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Hallberg, B.M, Holmberg Schiavone, L, Hogbom, M, Karlberg, T, Kotenyova, T, Loppnau, P, Magnusdottir, A, Nilsson-Ehle, P, Nyman, T, Ogg, D, Persson, C, Sagemark, J, Sundstrom, M, Uppenberg, J, Thorsell, A.G, Van Den Berg, S, Weigelt, J, Welin, M, Nordlund, P. | Deposit date: | 2006-08-16 | Release date: | 2006-09-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of Human Cytosolic 5'- Nucleotidase II: Insights Into Allosteric Regulation and Substrate Recognition J.Biol.Chem., 282, 2007
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3N7C
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![BU of 3n7c by Molmil](/molmil-images/mine/3n7c) | Crystal structure of the RAN binding domain from the nuclear pore complex component NUP2 from Ashbya gossypii | Descriptor: | ABR034Wp | Authors: | Sampathkumar, P, Manglicmot, D, Gilmore, J, Bain, K, Gheyi, T, Atwell, S, Thompson, D.A, Emtage, J.S, Wasserman, S, Sauder, J.M, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2010-05-26 | Release date: | 2010-06-16 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Crystal structure of the RAN binding domain from the nuclear pore complex component NUP2 from Ashbya gossypii To be Published
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3NIQ
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![BU of 3niq by Molmil](/molmil-images/mine/3niq) | Crystal structure of Pseudomonas aeruginosa guanidinopropionase | Descriptor: | 3-guanidinopropionase, GLYCEROL, MANGANESE (II) ION | Authors: | Lee, S.J, Kim, H.S, Kim, D.J, Yoon, H.J, Kim, K.H, Yoon, J.Y, Jang, J.Y, Im, H, An, D, Suh, S.W. | Deposit date: | 2010-06-16 | Release date: | 2011-06-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Crystal structures of Pseudomonas aeruginosa guanidinobutyrase and guanidinopropionase, members of the ureohydrolase superfamily J.Struct.Biol., 175, 2011
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2J4O
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![BU of 2j4o by Molmil](/molmil-images/mine/2j4o) | Structure of TAB1 | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 7-INTERACTING PROTEIN 1 | Authors: | van Aalten, D. | Deposit date: | 2006-09-01 | Release date: | 2006-09-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Tak1-Binding Protein 1 is a Pseudophosphatase. Biochem.J., 399, 2006
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2IEN
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![BU of 2ien by Molmil](/molmil-images/mine/2ien) | Crystal structure analysis of HIV-1 protease with a potent non-peptide inhibitor (UIC-94017) | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETIC ACID, CHLORIDE ION, ... | Authors: | Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Manna, D, Hussain, A.K, Leshchenko, S, Ghosh, A.K, Louis, J.M, Harrison, R.W, Weber, I.T. | Deposit date: | 2006-09-19 | Release date: | 2006-10-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | High Resolution Crystal Structures of HIV-1 Protease with a Potent Non-Peptide Inhibitor (Uic-94017) Active Against Multi-Drug-Resistant Clinical Strains. J.Mol.Biol., 338, 2004
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2J4E
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![BU of 2j4e by Molmil](/molmil-images/mine/2j4e) | THE ITP COMPLEX OF HUMAN INOSINE TRIPHOSPHATASE | Descriptor: | INOSINE 5'-TRIPHOSPHATE, INOSINE TRIPHOSPHATE PYROPHOSPHATASE, INOSINIC ACID, ... | Authors: | Stenmark, P, Kursula, P, Arrowsmith, C, Berglund, H, Busam, R, Collins, R, Edwards, A, Ehn, M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Hallberg, B.M, Holmbergschiavone, L, Hogbom, M, Kotenyova, T, Landry, R, Loppnau, P, Magnusdottir, A, Nilsson-Ehle, P, Nyman, T, Ogg, D, Persson, C, Sagemark, J, Sundstrom, M, Uppenberg, J, Thorsell, A.G, Schuler, H, Van Den Berg, S, Wallden, K, Weigelt, J, Nordlund, P. | Deposit date: | 2006-08-29 | Release date: | 2006-09-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structure of Human Inosine Triphosphatase: Substrate Binding and Implication of the Inosine Triphosphatase Deficiency Mutation P32T. J.Biol.Chem., 282, 2007
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2GMF
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![BU of 2gmf by Molmil](/molmil-images/mine/2gmf) | HUMAN GRANULOCYTE MACROPHAGE COLONY STIMULATING FACTOR | Descriptor: | GRANULOCYTE-MACROPHAGE COLONY-STIMULATING FACTOR | Authors: | Rozwarski, D, Diederichs, K, Hecht, R, Boone, T, Karplus, P.A. | Deposit date: | 1996-04-24 | Release date: | 1996-11-08 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Refined crystal structure and mutagenesis of human granulocyte-macrophage colony-stimulating factor. Proteins, 26, 1996
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2HKK
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![BU of 2hkk by Molmil](/molmil-images/mine/2hkk) | Carbonic anhydrase activators: Solution and X-ray crystallography for the interaction of andrenaline with various carbonic anhydrase isoforms | Descriptor: | Carbonic anhydrase 2, L-EPINEPHRINE, MERCURY (II) ION, ... | Authors: | Temperini, C, Innocenti, A, Vullo, D, Scozzafava, A, Supuran, C.T. | Deposit date: | 2006-07-05 | Release date: | 2007-05-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Carbonic anhydrase activators: L-Adrenaline plugs the active site entrance of isozyme II, activating better isoforms I, IV, VA, VII, and XIV. Bioorg.Med.Chem.Lett., 17, 2007
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