7F6O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7f6o by Molmil](/molmil-images/mine/7f6o) | |
2I60
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2i60 by Molmil](/molmil-images/mine/2i60) | Crystal structure of [Phe23]M47, a scorpion-toxin mimic of CD4, in complex with HIV-1 YU2 GP120 envelope glycoprotein and anti-HIV-1 antibody 17B | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ANTIBODY 17B HEAVY CHAIN, ANTIBODY 17B LIGHT CHAIN, ... | Authors: | Huang, C.-C, Kwong, P.D. | Deposit date: | 2006-08-26 | Release date: | 2006-10-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Combinatorial optimization of a CD4-mimetic miniprotein and cocrystal structures with HIV-1 gp120 envelope glycoprotein. J.Mol.Biol., 382, 2008
|
|
6GXS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gxs by Molmil](/molmil-images/mine/6gxs) | Crystal structure of CV39L lectin from Chromobacterium violaceum at 1.8 A resolution | Descriptor: | 1,2-ETHANEDIOL, CV39L lectin, DI(HYDROXYETHYL)ETHER, ... | Authors: | Sykorova, P, Novotna, J, Demo, G, Pompidor, G, Dubska, E, Komarek, J, Fujdiarova, E, Haronikova, L, Varrot, A, Imberty, A, Shilova, N, Bovin, N, Pokorna, M, Wimmerova, M. | Deposit date: | 2018-06-27 | Release date: | 2019-12-04 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Characterization of novel lectins from Burkholderia pseudomallei and Chromobacterium violaceum with seven-bladed beta-propeller fold. Int.J.Biol.Macromol., 152, 2020
|
|
2NX1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2nx1 by Molmil](/molmil-images/mine/2nx1) | Structural and mechanistic changes along an engineered path from metallo to non-metallo KDO8P synthase | Descriptor: | 2-dehydro-3-deoxyphosphooctonate aldolase, 5-O-phosphono-beta-D-ribofuranose, PHOSPHOENOLPYRUVATE | Authors: | Kona, F, Xu, X, Martin, P, Kuzmic, P, Gatti, D.L. | Deposit date: | 2006-11-16 | Release date: | 2007-04-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and Mechanistic Changes along an Engineered Path from Metallo to Nonmetallo 3-Deoxy-d-manno-octulosonate 8-Phosphate Synthases. Biochemistry, 46, 2007
|
|
5AQH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5aqh by Molmil](/molmil-images/mine/5aqh) | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | 5-methyl-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, DIMETHYL SULFOXIDE, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
|
|
2X13
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2x13 by Molmil](/molmil-images/mine/2x13) | The catalytically active fully closed conformation of human phosphoglycerate kinase in complex with ADP and 3phosphoglycerate | Descriptor: | 3-PHOSPHOGLYCERIC ACID, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Bowler, M.W, Cliff, M.J, Marston, J.P.M, Baxter, N.J, Hownslow, A.M.H, Varga, A.V, Szabo, J, Vas, M, Blackburn, G.M, Waltho, J.P. | Deposit date: | 2009-12-21 | Release date: | 2010-12-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | The Structure of Human Phosphoglycerate Kinase in its Fully Active Conformation with Ground State Analogues To be Published
|
|
6CZE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cze by Molmil](/molmil-images/mine/6cze) | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with inosine triphosphate (ITP) - promiscuous binding mode with disordered nucleoside | Descriptor: | ATP-dependent dethiobiotin synthetase BioD, INOSINE 5'-TRIPHOSPHATE, MAGNESIUM ION | Authors: | Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W. | Deposit date: | 2018-04-09 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes Acs Catalysis, 8(11), 2018
|
|
3KES
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3kes by Molmil](/molmil-images/mine/3kes) | Crystal structure of the autoproteolytic domain from the nuclear pore complex component NUP145 from Saccharomyces cerevisiae in the Hexagonal, P61 space group | Descriptor: | 1,2-ETHANEDIOL, Nucleoporin NUP145 | Authors: | Sampathkumar, P, Ozyurt, S.A, Do, J, Bain, K, Dickey, M, Gheyi, T, Sali, A, Kim, S.J, Phillips, J, Pieper, U, Fernandez-Martinez, J, Franke, J.D, Atwell, S, Thompson, D.A, Emtage, J.S, Wasserman, S, Rout, M, Sauder, J.M, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2009-10-26 | Release date: | 2009-12-22 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures of the autoproteolytic domain from the Saccharomyces cerevisiae nuclear pore complex component, Nup145. Proteins, 78, 2010
|
|
3PUL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3pul by Molmil](/molmil-images/mine/3pul) | Crystal structure of the complex of Dhydrodipicolinate synthase from Acinetobacter baumannii with lysine at 2.3A resolution | Descriptor: | ACETATE ION, Dihydrodipicolinate synthase, GLYCEROL, ... | Authors: | Jithesh, O, Yamini, S, Kaur, N, Gautam, A, Tewari, R, Kushwaha, G.S, Kaur, P, Srinivasan, A, Sharma, S, Singh, T.P. | Deposit date: | 2010-12-06 | Release date: | 2010-12-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of the complex of Dhydrodipicolinate synthase from Acinetobacter baumannii with lysine at 2.3A resolution to be published
|
|
6CSD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6csd by Molmil](/molmil-images/mine/6csd) | V308E mutant of cytochrome P450 2D6 complexed with prinomastat | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Yang, Y.T, Fujita, K, Wang, P.F, Im, S.C, Pearl, N.M, Meagher, J, Stuckey, J, Waskell, L. | Deposit date: | 2018-03-20 | Release date: | 2019-03-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.391 Å) | Cite: | Characteristic conformational changes on the distal and proximal surfaces of cytochrome P450 2D6 in response to substrate binding To Be Published
|
|
7K34
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k34 by Molmil](/molmil-images/mine/7k34) | |
5ANG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ang by Molmil](/molmil-images/mine/5ang) | Crystal structure of CDK2 in complex with 7-hydroxy-4-(morpholinomethyl)chromen-2-one processed with the CrystalDirect automated mounting and cryo-cooling technology | Descriptor: | 7-HYDROXY-4-(MORPHOLINOMETHYL)CHROMEN-2-ONE, CYCLIN-DEPENDENT KINASE 2 | Authors: | Zander, U, Hoffmann, G, Mathieu, M, Marquette, J.-P, Cornaciu, I, Cipriani, F, Marquez, J.A. | Deposit date: | 2015-09-07 | Release date: | 2016-04-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Automated Harvesting and Processing of Protein Crystals Through Laser Photoablation. Acta Crystallogr.,Sect.D, 72, 2016
|
|
3NI3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ni3 by Molmil](/molmil-images/mine/3ni3) | 54-Membered ring macrocyclic beta-sheet peptide | Descriptor: | 54-membered ring macrocyclic beta-sheet peptide, ISOPROPYL ALCOHOL | Authors: | Sawaya, M.R, Eisenberg, D, Nowick, J.S, Korman, T.P, Khakshoor, O. | Deposit date: | 2010-06-15 | Release date: | 2010-09-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | X-ray crystallographic structure of an artificial beta-sheet dimer. J.Am.Chem.Soc., 132, 2010
|
|
7K6M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k6m by Molmil](/molmil-images/mine/7k6m) | Crystal structure of PI3Kalpha selective Inhibitor PF-06843195 | Descriptor: | 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | Deposit date: | 2020-09-21 | Release date: | 2021-01-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.413 Å) | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
|
|
6CZB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6czb by Molmil](/molmil-images/mine/6czb) | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with uridine triphosphate (UTP) - promiscuous binding mode with disordered nucleoside | Descriptor: | ATP-dependent dethiobiotin synthetase BioD, MAGNESIUM ION, URIDINE 5'-TRIPHOSPHATE | Authors: | Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W. | Deposit date: | 2018-04-09 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes Acs Catalysis, 8(11), 2018
|
|
4DAS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4das by Molmil](/molmil-images/mine/4das) | Crystal structure of Bullfrog M ferritin | Descriptor: | 1,2-ETHANEDIOL, Ferritin, middle subunit, ... | Authors: | Bertini, I, Lalli, D, Mangani, S, Pozzi, C, Rosa, C, Turano, P. | Deposit date: | 2012-01-13 | Release date: | 2013-01-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Structural insights into the ferroxidase site of ferritins from higher eukaryotes. J.Am.Chem.Soc., 134, 2012
|
|
6GJ4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gj4 by Molmil](/molmil-images/mine/6gj4) | Tubulin-6j complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl acetate, CALCIUM ION, ... | Authors: | Brindisi, M, Ulivieri, C, Alfano, G, Gemma, S, Balaguer, F.d.A, Khan, T, Grillo, A, Chemi, G, Menchon, G, Prota, A.E, Olieric, N, Agell, D.L, Barasoain, I, Diaz, J.F, Nebbioso, A, Conte, M.R, Lopresti, L, Magnano, S, Amet, R, Kinsella, P, Zisterer, D.M, Ibrahim, O, O'Sullivan, J, Morbidelli, L, Spaccapelo, R, Baldari, C, Butini, S, Novellino, E, Campiani, G, Altucci, L, Steinmetz, M.O, Brogi, S. | Deposit date: | 2018-05-16 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-activity relationships, biological evaluation and structural studies of novel pyrrolonaphthoxazepines as antitumor agents. Eur J Med Chem, 162, 2018
|
|
2OC8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2oc8 by Molmil](/molmil-images/mine/2oc8) | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
|
|
5BOU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5bou by Molmil](/molmil-images/mine/5bou) | |
6H7H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6h7h by Molmil](/molmil-images/mine/6h7h) | Crystal structure of redox-sensitive phosphoribulokinase (PRK) from Arabidopsis thaliana | Descriptor: | Phosphoribulokinase, chloroplastic | Authors: | Fermani, S, Sparla, F, Gurrieri, L, Falini, G, Trost, P. | Deposit date: | 2018-07-31 | Release date: | 2019-04-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.471 Å) | Cite: | ArabidopsisandChlamydomonasphosphoribulokinase crystal structures complete the redox structural proteome of the Calvin-Benson cycle. Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
1O4P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1o4p by Molmil](/molmil-images/mine/1o4p) | CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH RU78791. | Descriptor: | 2-PHENYLMALONIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC | Authors: | Lange, G, Loenze, P, Liesum, A. | Deposit date: | 2003-06-15 | Release date: | 2004-02-17 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Requirements for specific binding of low affinity inhibitor fragments to the SH2 domain of (pp60)Src are identical to those for high affinity binding of full length inhibitors. J.Med.Chem., 46, 2003
|
|
1ILX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ilx by Molmil](/molmil-images/mine/1ilx) | Excited State Dynamics in Photosystem II Revised. New Insights from the X-ray Structure. | Descriptor: | 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE, CADMIUM ION, CHLOROPHYLL A, ... | Authors: | Vasilev, S, Orth, P, Zouni, A, Owens, T.G, Bruce, D. | Deposit date: | 2001-05-09 | Release date: | 2001-07-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Excited-state dynamics in photosystem II: insights from the x-ray crystal structure. Proc.Natl.Acad.Sci.USA, 98, 2001
|
|
7KBZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7kbz by Molmil](/molmil-images/mine/7kbz) | Artificial Metalloproteins with Dinuclear Iron Centers | Descriptor: | CYANIDE ION, Streptavidin, {N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+) | Authors: | Miller, K.R, Follmer, A.H, Jasniewski, A.J, Sabuncu, S, Biswas, S, Albert, T, Hendrich, M.P, Moenne-Loccoz, P, Borovik, A.S. | Deposit date: | 2020-10-03 | Release date: | 2021-02-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Artificial Metalloproteins with Dinuclear Iron-Hydroxido Centers. J.Am.Chem.Soc., 143, 2021
|
|
4QM6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qm6 by Molmil](/molmil-images/mine/4qm6) | Structure of bacterial polynucleotide kinase bound to GTP and RNA | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Metallophosphoesterase, ... | Authors: | Das, U, Wang, L.K, Smith, P, Shuman, S. | Deposit date: | 2014-06-15 | Release date: | 2014-10-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structures of bacterial polynucleotide kinase in a michaelis complex with nucleoside triphosphate (NTP)-Mg2+ and 5'-OH RNA and a mixed substrate-product complex with NTP-Mg2+ and a 5'-phosphorylated oligonucleotide. J.Bacteriol., 196, 2014
|
|
4NR8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nr8 by Molmil](/molmil-images/mine/4nr8) | Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, Bromodomain-containing protein 4, ... | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hay, D, Fedorov, O, Martin, S, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-11-26 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.635 Å) | Cite: | Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand To be Published
|
|