3WB4
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![BU of 3wb4 by Molmil](/molmil-images/mine/3wb4) | Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one | Descriptor: | (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | Authors: | Yonezawa, S, Fujiwara, K, Yamamoto, T, Hattori, K, Yamakawa, H, Muto, C, Hosono, M, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | Deposit date: | 2013-05-13 | Release date: | 2013-10-02 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations Bioorg.Med.Chem., 21, 2013
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4LQ5
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![BU of 4lq5 by Molmil](/molmil-images/mine/4lq5) | Crystal structure of ligand binding domain of CysB, a LysR member from Salmonella typhimurium LT2 in complex with effector ligand, O-acetylserine at 2.8A | Descriptor: | HTH-type transcriptional regulator CysB, O-ACETYLSERINE | Authors: | Mittal, M, Singh, A.K, Kumaran, S. | Deposit date: | 2013-07-17 | Release date: | 2014-07-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.803 Å) | Cite: | rystal structure of ligand binding domain of CysB, a LysR member from Salmonella typhimurium LT2 in complex with effector ligand, O-acetylserine at 2.8A TO BE PUBLISHED
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7OJ9
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1S8G
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![BU of 1s8g by Molmil](/molmil-images/mine/1s8g) | Crystal structure of Lys49-Phospholipase A2 from Agkistrodon contortrix laticinctus, fatty acid bound form | Descriptor: | GLYCEROL, LAURIC ACID, Phospholipase A2 homolog, ... | Authors: | Ambrosio, A.L.B, de Souza, D.H.F, Nonato, M.C, Selistre de Araujo, H.S, Ownby, C.L, Garratt, R.C. | Deposit date: | 2004-02-02 | Release date: | 2004-02-10 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A Molecular Mechanism for Lys49-Phospholipase A2 Activity Based on Ligand-induced Conformational Change. J.Biol.Chem., 280, 2005
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4P81
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![BU of 4p81 by Molmil](/molmil-images/mine/4p81) | Structure of ancestral PyrR protein (AncORANGEPyrR) | Descriptor: | Ancestral PyrR protein (Orange), GLYCEROL, SULFATE ION | Authors: | Perica, T, Kondo, Y, Tiwari, S, McLaughlin, S, Steward, A, Reuter, N, Clarke, J, Teichmann, S.A. | Deposit date: | 2014-03-29 | Release date: | 2014-12-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Evolution of oligomeric state through allosteric pathways that mimic ligand binding. Science, 346, 2014
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4P82
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![BU of 4p82 by Molmil](/molmil-images/mine/4p82) | Structure of PyrR protein from Bacillus subtilis | Descriptor: | Bifunctional protein PyrR, SULFATE ION | Authors: | Perica, T, Kondo, Y, Tiwari, S, McLaughlin, S, Steward, A, Reuter, N, Clarke, J, Teichmann, S.A. | Deposit date: | 2014-03-30 | Release date: | 2014-12-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Evolution of oligomeric state through allosteric pathways that mimic ligand binding. Science, 346, 2014
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2VEB
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![BU of 2veb by Molmil](/molmil-images/mine/2veb) | High resolution structure of protoglobin from Methanosarcina acetivorans C2A | Descriptor: | GLYCEROL, OXYGEN MOLECULE, PHOSPHATE ION, ... | Authors: | Nardini, M, Pesce, A, Thijs, L, Saito, J.A, Dewilde, S, Alam, M, Ascenzi, P, Coletta, M, Ciaccio, C, Moens, L, Bolognesi, M. | Deposit date: | 2007-10-18 | Release date: | 2008-01-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Archaeal Protoglobin Structure Indicates New Ligand Diffusion Paths and Modulation of Haem-Reactivity. Embo Rep., 9, 2008
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3WB5
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![BU of 3wb5 by Molmil](/molmil-images/mine/3wb5) | Crystal Structure of beta secetase in complex with (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4,5,6-tetrahydropyrimidin-4-one | Descriptor: | (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Yonezawa, S, Fujiwara, K, Yamamoto, T, Hattori, K, Yamakawa, H, Muto, C, Hosono, M, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | Deposit date: | 2013-05-13 | Release date: | 2013-10-02 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations Bioorg.Med.Chem., 21, 2013
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6VMY
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![BU of 6vmy by Molmil](/molmil-images/mine/6vmy) | Structure of the B. subtilis cobalamin riboswitch | Descriptor: | Adenosylcobalamin, B. subtilis cobalamin riboswitch, COBALT HEXAMMINE(III), ... | Authors: | Chan, C.W, Mondragon, A. | Deposit date: | 2020-01-28 | Release date: | 2020-06-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Crystal structure of an atypical cobalamin riboswitch reveals RNA structural adaptability as basis for promiscuous ligand binding. Nucleic Acids Res., 48, 2020
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5DPF
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![BU of 5dpf by Molmil](/molmil-images/mine/5dpf) | Thermolysin in complex with inhibitor. | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2015-09-12 | Release date: | 2015-10-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data. J. Comput. Aided Mol. Des., 29, 2015
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3WCA
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![BU of 3wca by Molmil](/molmil-images/mine/3wca) | The complex structure of TcSQS with ligand, FSPP | Descriptor: | Farnesyltransferase, putative, MAGNESIUM ION, ... | Authors: | Shang, N, Li, Q, Ko, T.P, Chan, H.C, Huang, C.H, Oldfield, E, Guo, R.T. | Deposit date: | 2013-05-26 | Release date: | 2014-06-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Squalene synthase as a target for Chagas disease therapeutics. Plos Pathog., 10, 2014
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6G3C
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![BU of 6g3c by Molmil](/molmil-images/mine/6g3c) | Crystal Structure of JAK2-V617F pseudokinase domain in complex with Compound 2 | Descriptor: | 1,2-ETHANEDIOL, 2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one, Tyrosine-protein kinase | Authors: | Dekker, C, Hinniger, A. | Deposit date: | 2018-03-24 | Release date: | 2019-03-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain. Acs Chem.Biol., 14, 2019
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6PTY
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![BU of 6pty by Molmil](/molmil-images/mine/6pty) | Soluble model of human CuA (Tt3Lh) | Descriptor: | Cytochrome c oxidase subunit 2, DINUCLEAR COPPER ION, GLYCEROL, ... | Authors: | Giannini, E, Lisa, M.N, Morgada, M.N, Alzari, P.M, Vila, A.J. | Deposit date: | 2019-07-16 | Release date: | 2019-11-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Unexpected electron spin density on the axial methionine ligand in CuAsuggests its involvement in electron pathways. Chem.Commun.(Camb.), 56, 2020
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2ATC
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![BU of 2atc by Molmil](/molmil-images/mine/2atc) | CRYSTAL AND MOLECULAR STRUCTURES OF NATIVE AND CTP-LIGANDED ASPARTATE CARBAMOYLTRANSFERASE FROM ESCHERICHIA COLI | Descriptor: | ASPARTATE CARBAMOYLTRANSFERASE, CATALYTIC CHAIN, REGULATORY CHAIN, ... | Authors: | Honzatko, R.B, Crawford, J.L, Monaco, H.L, Ladner, J.E, Edwards, B.F.P, Evans, D.R, Warren, S.G, Wiley, D.C, Ladner, R.C, Lipscomb, W.N. | Deposit date: | 1982-03-24 | Release date: | 1982-12-07 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal and molecular structures of native and CTP-liganded aspartate carbamoyltransferase from Escherichia coli. J.Mol.Biol., 160, 1982
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1S8H
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![BU of 1s8h by Molmil](/molmil-images/mine/1s8h) | Crystal structure of Lys49-Phospholipase A2 from Agkistrodon contortrix laticinctus, first fatty acid free form | Descriptor: | Phospholipase A2 homolog, SULFATE ION | Authors: | Ambrosio, A.L.B, de Souza, D.H.F, Nonato, M.C, Selistre de Araujo, H.S, Ownby, C.L, Garratt, R.C. | Deposit date: | 2004-02-02 | Release date: | 2004-02-10 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A Molecular Mechanism for Lys49-Phospholipase A2 Activity Based on Ligand-induced Conformational Change. J.Biol.Chem., 280, 2005
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7WWG
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![BU of 7wwg by Molmil](/molmil-images/mine/7wwg) | Crystal structure of Saccharomyces cerevisiae Sfh2 complexed with phosphatidylinositol in an open conformation | Descriptor: | (1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, Phosphatidylinositol transfer protein CSR1 | Authors: | Chen, L, Tan, L, Im, Y.J. | Deposit date: | 2022-02-12 | Release date: | 2022-07-13 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structural basis of ligand recognition and transport by Sfh2, a yeast phosphatidylinositol transfer protein of the Sec14 superfamily. Acta Crystallogr D Struct Biol, 78, 2022
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7WWD
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![BU of 7wwd by Molmil](/molmil-images/mine/7wwd) | Crystal structure of Saccharomyces cerevisiae Sfh2 complexed with squalene | Descriptor: | (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene, Phosphatidylinositol transfer protein CSR1 | Authors: | Chen, L, Tan, L, Im, Y.J. | Deposit date: | 2022-02-12 | Release date: | 2022-07-13 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structural basis of ligand recognition and transport by Sfh2, a yeast phosphatidylinositol transfer protein of the Sec14 superfamily. Acta Crystallogr D Struct Biol, 78, 2022
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6PTT
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![BU of 6ptt by Molmil](/molmil-images/mine/6ptt) | Soluble model of Arabidopsis thaliana CuA (Tt3LAt) | Descriptor: | Cytochrome c oxidase subunit 2, DINUCLEAR COPPER ION | Authors: | Lisa, M.N, Giannini, E, Llases, M.E, Alzari, P.M, Vila, A.J. | Deposit date: | 2019-07-16 | Release date: | 2019-11-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Unexpected electron spin density on the axial methionine ligand in CuAsuggests its involvement in electron pathways. Chem.Commun.(Camb.), 56, 2020
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3I5S
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![BU of 3i5s by Molmil](/molmil-images/mine/3i5s) | Crystal structure of PI3K SH3 | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, SULFATE ION | Authors: | Batra-Safferling, R, Granzin, J, Modder, S, Hoffmann, S, Willbold, D. | Deposit date: | 2009-07-06 | Release date: | 2010-03-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural studies of the phosphatidylinositol 3-kinase (PI3K) SH3 domain in complex with a peptide ligand: role of the anchor residue in ligand binding. Biol.Chem., 391, 2010
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1GQQ
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1CUO
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![BU of 1cuo by Molmil](/molmil-images/mine/1cuo) | CRYSTAL STRUCTURE ANALYSIS OF ISOMER-2 AZURIN FROM METHYLOMONAS J | Descriptor: | COPPER (II) ION, PROTEIN (AZURIN ISO-2) | Authors: | Inoue, T, Nishio, N, Kai, Y, Suzuki, S, Kataoka, K. | Deposit date: | 1999-08-21 | Release date: | 2000-08-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The significance of the flexible loop in the azurin (Az-iso2) from the obligate methylotroph Methylomonas sp. strain J. J.Mol.Biol., 333, 2003
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7WWE
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![BU of 7wwe by Molmil](/molmil-images/mine/7wwe) | Crystal structure of Saccharomyces cerevisiae Sfh2 in an apo form | Descriptor: | Phosphatidylinositol transfer protein CSR1 | Authors: | Chen, L, Tan, L, Im, Y.J. | Deposit date: | 2022-02-12 | Release date: | 2022-07-13 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis of ligand recognition and transport by Sfh2, a yeast phosphatidylinositol transfer protein of the Sec14 superfamily. Acta Crystallogr D Struct Biol, 78, 2022
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7WVT
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![BU of 7wvt by Molmil](/molmil-images/mine/7wvt) | Crystal structure of Saccharomyces cerevisiae Sfh2 complexed with phosphatidylinositol | Descriptor: | (1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, Phosphatidylinositol transfer protein CSR1 | Authors: | Chen, L, Tan, L, Im, Y.J. | Deposit date: | 2022-02-11 | Release date: | 2022-07-13 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural basis of ligand recognition and transport by Sfh2, a yeast phosphatidylinositol transfer protein of the Sec14 superfamily. Acta Crystallogr D Struct Biol, 78, 2022
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1E30
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6O65
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![BU of 6o65 by Molmil](/molmil-images/mine/6o65) | |