5QD1
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![BU of 5qd1 by Molmil](/molmil-images/mine/5qd1) | Crystal structure of BACE complex with BMC011 | Descriptor: | (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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6T5M
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7QV7
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![BU of 7qv7 by Molmil](/molmil-images/mine/7qv7) | Cryo-EM structure of Hydrogen-dependent CO2 reductase. | Descriptor: | Hydrogen dependent carbon dioxide reductase subunit FdhF, Hydrogen dependent carbon dioxide reductase subunit HycB3, Hydrogen dependent carbon dioxide reductase subunit HycB4, ... | Authors: | Dietrich, H.M, Righetto, R.D, Kumar, A, Wietrzynski, W, Schuller, S.K, Trischler, R, Wagner, J, Schwarz, F.M, Engel, B.D, Mueller, V, Schuller, J.M. | Deposit date: | 2022-01-19 | Release date: | 2022-07-06 | Last modified: | 2022-08-10 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Membrane-anchored HDCR nanowires drive hydrogen-powered CO 2 fixation. Nature, 607, 2022
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5QBX
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![BU of 5qbx by Molmil](/molmil-images/mine/5qbx) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | (2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol, Cathepsin S | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCE
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![BU of 5qce by Molmil](/molmil-images/mine/5qce) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | Cathepsin S, N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCT
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![BU of 5qct by Molmil](/molmil-images/mine/5qct) | Crystal structure of BACE complex with BMC001 | Descriptor: | (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1, PHOSPHATE ION | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD4
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![BU of 5qd4 by Molmil](/molmil-images/mine/5qd4) | Crystal structure of BACE complex with BMC023 | Descriptor: | Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.112 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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7U36
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![BU of 7u36 by Molmil](/molmil-images/mine/7u36) | Crystal structure of human GSK3B in complex with ARN1484 | Descriptor: | (3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2022-02-25 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
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7U2Z
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![BU of 7u2z by Molmil](/molmil-images/mine/7u2z) | Crystal structure of human GSK3B in complex with G12 | Descriptor: | (3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2022-02-25 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
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7U31
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![BU of 7u31 by Molmil](/molmil-images/mine/7u31) | Crystal structure of human GSK3B in complex with G5 | Descriptor: | 5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine, CHLORIDE ION, Glycogen synthase kinase-3 beta | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2022-02-25 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
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7U33
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![BU of 7u33 by Molmil](/molmil-images/mine/7u33) | Crystal structure of human GSK3B in complex with ARN9133 | Descriptor: | 3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2022-02-25 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
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6T4V
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![BU of 6t4v by Molmil](/molmil-images/mine/6t4v) | |
7U58
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6FMP
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![BU of 6fmp by Molmil](/molmil-images/mine/6fmp) | Keap1 - peptide complex | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ACY-ASP-GLU-GLU-THR-GLY-GLU-PHE, ... | Authors: | Talapatra, S.K, Kozielski, F, Wells, G, Georgakopoulos, N.D. | Deposit date: | 2018-02-01 | Release date: | 2018-08-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.92 Å) | Cite: | Modified Peptide Inhibitors of the Keap1-Nrf2 Protein-Protein Interaction Incorporating Unnatural Amino Acids. Chembiochem, 19, 2018
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6MP1
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![BU of 6mp1 by Molmil](/molmil-images/mine/6mp1) | Crystal structures of the murine class I major histocompatibility complex H-2Db in complex with the mutant TRP1-K8 peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, TRP1-K8 peptide, Beta-2-microglobulin,H-2 class I histocompatibility antigen, ... | Authors: | Clancy-Thompson, E, Devlin, C.A, Birnbaum, M.E, Dougan, S.K. | Deposit date: | 2018-10-05 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.211 Å) | Cite: | Altered Binding of Tumor Antigenic Peptides to MHC Class I Affects CD8+T Cell-Effector Responses. Cancer Immunol Res, 6, 2018
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3B89
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![BU of 3b89 by Molmil](/molmil-images/mine/3b89) | |
3BGE
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![BU of 3bge by Molmil](/molmil-images/mine/3bge) | Crystal structure of the C-terminal fragment of AAA+ATPase from Haemophilus influenzae | Descriptor: | Predicted ATPase, SULFATE ION | Authors: | Ramagopal, U.A, Patskovsky, Y, Bonanno, J.B, Meyer, A.J, Toro, R, Freeman, J, Adams, J, Koss, J, Maletic, M, Gheyi, T, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2007-11-26 | Release date: | 2008-01-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structure of the C-terminal fragment of AAA+ATPase from Haemophilus influenzae. To be Published
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2IMH
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![BU of 2imh by Molmil](/molmil-images/mine/2imh) | Crystal structure of protein SPO2555 from Silicibacter pomeroyi, Pfam DUF1028 | Descriptor: | Hypothetical protein UNP Q5LQD5_SILPO | Authors: | Bonanno, J.B, Dickey, M, Bain, K.T, Slocombe, A, Ozyurt, S, Wasserman, S, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2006-10-04 | Release date: | 2006-10-17 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Crystal structure of hypothetical protein from
Silicibacter pomeroyi To be Published
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2IMR
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3B40
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![BU of 3b40 by Molmil](/molmil-images/mine/3b40) | Crystal structure of the probable dipeptidase PvdM from Pseudomonas aeruginosa | Descriptor: | CADMIUM ION, CALCIUM ION, MAGNESIUM ION, ... | Authors: | Bonanno, J.B, Patskovsky, Y, Dickey, M, Bain, K.T, Mendoza, M, Fong, R, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2007-10-23 | Release date: | 2007-11-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of the probable dipeptidase PvdM from Pseudomonas aeruginosa. To be Published
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5QC7
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![BU of 5qc7 by Molmil](/molmil-images/mine/5qc7) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, Cathepsin S, DIMETHYL SULFOXIDE, ... | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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6TNM
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![BU of 6tnm by Molmil](/molmil-images/mine/6tnm) | E. coli aerobic trifunctional enzyme subunit-alpha | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Fatty acid oxidation complex subunit alpha, GLYCEROL, ... | Authors: | Sah-Teli, S.K, Hynonen, M.J, Wierenga, R.K, Venkatesan, R. | Deposit date: | 2019-12-09 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Insights into the stability and substrate specificity of the E. coli aerobic beta-oxidation trifunctional enzyme complex. J.Struct.Biol., 210, 2020
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5QCZ
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![BU of 5qcz by Molmil](/molmil-images/mine/5qcz) | Crystal structure of BACE complex with BMC015 | Descriptor: | (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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2K3V
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![BU of 2k3v by Molmil](/molmil-images/mine/2k3v) | Solution Structure of a Tetrahaem Cytochrome from Shewanella Frigidimarina | Descriptor: | HEME C, Tetraheme cytochrome c-type | Authors: | Paixao, V.B, Turner, D.L, Salgueiro, C.A, Brennan, L, Reid, G.A, Chapman, S.K. | Deposit date: | 2008-05-19 | Release date: | 2009-03-31 | Last modified: | 2019-10-02 | Method: | SOLUTION NMR | Cite: | The solution structure of a tetraheme cytochrome from Shewanella frigidimarina reveals a novel family structural motif Biochemistry, 47, 2008
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6G6Z
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![BU of 6g6z by Molmil](/molmil-images/mine/6g6z) | Eg5-inhibitor complex | Descriptor: | (~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | Authors: | Talapatra, S.K, Kozielski, F, Tham, C.L. | Deposit date: | 2018-04-04 | Release date: | 2018-08-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of the Eg5 - K858 complex and implications for structure-based design of thiadiazole-containing inhibitors. Eur J Med Chem, 156, 2018
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