7ARS
 
 | | The de novo designed hybrid alpha/beta-miniprotein (with Se-Methionine) | | Descriptor: | MAGNESIUM ION, alpha/beta-peptide, trifluoroacetic acid | | Authors: | Bejger, M, Fortuna, P, Drewniak-Switalska, M, Rypniewski, W, Berlicki, L. | | Deposit date: | 2020-10-26 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | A computationally designed beta-amino acid-containing miniprotein.
Chem.Commun.(Camb.), 57, 2021
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7ARR
 | | The de novo designed hybrid alpha/beta-miniprotein | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, alpha/beta-peptide, ... | | Authors: | Bejger, M, Fortuna, P, Drewniak-Switalska, M, Rypniewski, W, Berlicki, L. | | Deposit date: | 2020-10-26 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | A computationally designed beta-amino acid-containing miniprotein.
Chem.Commun.(Camb.), 57, 2021
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2GEZ
 | | Crystal structure of potassium-independent plant asparaginase | | Descriptor: | CHLORIDE ION, L-asparaginase alpha subunit, L-asparaginase beta subunit, ... | | Authors: | Michalska, K, Bujacz, G, Jaskolski, M. | | Deposit date: | 2006-03-21 | | Release date: | 2006-07-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of plant asparaginase.
J.Mol.Biol., 360, 2006
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4WNM
 | | SYK catalytic domain in complex with a potent triazolopyridine inhibitor | | Descriptor: | N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine, SULFATE ION, Tyrosine-protein kinase SYK | | Authors: | Jackson, P.J. | | Deposit date: | 2014-10-13 | | Release date: | 2016-01-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A Novel Triazolopyridine-Based Spleen Tyrosine Kinase Inhibitor That Arrests Joint Inflammation.
Plos One, 11, 2016
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2XAB
 | | Structure of HSP90 with an inhibitor bound | | Descriptor: | 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA, | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, m, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, O'Brian, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-03-30 | | Release date: | 2010-08-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
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8UUI
 | | X-ray structure of Interleukin-23 in complex with peptide 23-446 | | Descriptor: | Interleukin-12 subunit beta, Interleukin-23 subunit alpha, alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Joseph, J.S, Sridhar, V.S, Liu, M, Hu, Y, Gatchalian, J. | | Deposit date: | 2023-11-01 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Identification of an Induced Orthosteric Pocket in IL-23: A New Avenue for Non-biological Therapeutic Targeting.
Acs Chem.Biol., 2025
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2XJG
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, B, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-07-06 | | Release date: | 2010-08-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
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2FLH
 | | Crystal structure of cytokinin-specific binding protein from mung bean in complex with cytokinin | | Descriptor: | (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol, SODIUM ION, cytokinin-specific binding protein | | Authors: | Pasternak, O, Bujacz, G.D, Sikorski, M.M, Jaskolski, M. | | Deposit date: | 2006-01-06 | | Release date: | 2006-11-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal Structure of Vigna radiata Cytokinin-Specific Binding Protein in Complex with Zeatin.
Plant Cell, 18, 2006
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2XJJ
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DIHYDROINDOL-5-YL)METHANONE, GLYCEROL, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-07-06 | | Release date: | 2010-08-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
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2XJX
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, Onalespib | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-07-06 | | Release date: | 2010-08-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
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2G19
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2G1M
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1MCV
 | | Crystal Structure Analysis of a Hybrid Squash Inhibitor in Complex with Porcine Pancreatic Elastase | | Descriptor: | CALCIUM ION, Elastase 1, HEI-TOE I, ... | | Authors: | Ay, J, Hilpert, K, Krauss, N, Schneider-Mergener, J, Hoehne, W. | | Deposit date: | 2002-08-06 | | Release date: | 2003-02-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of a hybrid squash inhibitor in complex with porcine pancreatic elastase at 1.8 A resolution.
Acta Crystallogr.,Sect.D, 59, 2003
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4HBM
 | | Ordering of the N Terminus of Human MDM2 by Small Molecule Inhibitors | | Descriptor: | E3 ubiquitin-protein ligase Mdm2, {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid | | Authors: | Huang, X. | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Ordering of the N-terminus of human MDM2 by small molecule inhibitors.
J.Am.Chem.Soc., 134, 2012
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7BEA
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with inhibitor | | Descriptor: | 2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine, Programmed cell death 1 ligand 1 | | Authors: | Magiera-Mularz, K, Butera, R, Wazynska, M, Holak, T, Domling, A. | | Deposit date: | 2020-12-22 | | Release date: | 2021-06-09 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Imidazopyridines as PD-1/PD-L1 Antagonists.
Acs Med.Chem.Lett., 12, 2021
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1QVY
 | | Crystal structure of RhoGDI K(199,200)R double mutant | | Descriptor: | Rho GDP-dissociation inhibitor 1, SULFATE ION | | Authors: | Czepas, J, Devedjiev, Y, Krowarsh, D, Derewenda, U, Derewenda, Z.S. | | Deposit date: | 2003-08-29 | | Release date: | 2004-02-10 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The impact of Lys-->Arg surface mutations on the crystallization of the globular domain of RhoGDI.
Acta Crystallogr.,Sect.D, 60, 2004
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7SMD
 | | p107 pocket domain complexed with EID1 peptide | | Descriptor: | EP300-interacting inhibitor of differentiation 1, Retinoblastoma-like protein 1, SULFATE ION | | Authors: | Putta, S, Fernandez, S.M, Tripathi, S.M, Muller, G.A, Rubin, S.M. | | Deposit date: | 2021-10-25 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural basis for tunable affinity and specificity of LxCxE-dependent protein interactions with the retinoblastoma protein family.
Structure, 30, 2022
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7SME
 | | p107 pocket domain complexed with HDAC1 peptide | | Descriptor: | Histone deacetylase 1, Retinoblastoma-like protein 1, SULFATE ION | | Authors: | Putta, S, Fernandez, S.M, Tripathi, S.M, Muller, G.A, Rubin, S.M. | | Deposit date: | 2021-10-25 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structural basis for tunable affinity and specificity of LxCxE-dependent protein interactions with the retinoblastoma protein family.
Structure, 30, 2022
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7SMF
 | | p107 pocket domain complexed with mutated HDAC1-3X peptide | | Descriptor: | Histone deacetylase 1, Retinoblastoma-like protein 1, SULFATE ION | | Authors: | Putta, S, Fernandez, S.M, Tripathi, S.M, Muller, G.A, Rubin, S.M. | | Deposit date: | 2021-10-25 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for tunable affinity and specificity of LxCxE-dependent protein interactions with the retinoblastoma protein family.
Structure, 30, 2022
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7SMC
 | | p107 pocket domain complexed with ARID4A peptide | | Descriptor: | AT-rich interactive domain-containing protein 4A, Retinoblastoma-like protein 1, SULFATE ION | | Authors: | Putta, S, Fernandez, S.M, Tripathi, S.M, Muller, G.A, Rubin, S.M. | | Deposit date: | 2021-10-25 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for tunable affinity and specificity of LxCxE-dependent protein interactions with the retinoblastoma protein family.
Structure, 30, 2022
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5LNI
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5LNJ
 | | XenA - reduced - Y183F variant in complex with 7-hydroxycoumarin | | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, 7-hydroxy-2H-chromen-2-one, NADH:flavin oxidoreductase, ... | | Authors: | Werther, T, Dobbek, H. | | Deposit date: | 2016-08-04 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Redox-dependent substrate-cofactor interactions in the Michaelis-complex of a flavin-dependent oxidoreductase
Nat Commun, 8, 2017
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2QIM
 | | Crystal Structure of Pathogenesis-related Protein LlPR-10.2B from yellow lupine in complex with Cytokinin | | Descriptor: | (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol, CALCIUM ION, GLYCEROL, ... | | Authors: | Fernandes, H.C, Pasternak, O, Bujacz, G, Bujacz, A, Sikorski, M.M, Jaskolski, M. | | Deposit date: | 2007-07-05 | | Release date: | 2008-04-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Lupinus luteus pathogenesis-related protein as a reservoir for cytokinin.
J.Mol.Biol., 378, 2008
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8BQ1
 | | Herpes simplex virus type 1 protease | | Descriptor: | Assemblin, GLYCEROL | | Authors: | Pachota, M, Grzywa, R, Plewka, J, Wilk, P, Mackereth, C, Czarna, A, Sienczyk, M, Pyrc, K. | | Deposit date: | 2022-11-18 | | Release date: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Herpes simplex virus type 1 protease
To Be Published
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1G9O
 | | FIRST PDZ DOMAIN OF THE HUMAN NA+/H+ EXCHANGER REGULATORY FACTOR | | Descriptor: | NHE-RF | | Authors: | Karthikeyan, S, Leung, T, Birrane, G, Webster, G, Ladias, J.A.A. | | Deposit date: | 2000-11-26 | | Release date: | 2001-05-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of the PDZ1 domain of human Na(+)/H(+) exchanger regulatory factor provides insights into the mechanism of carboxyl-terminal leucine recognition by class I PDZ domains.
J.Mol.Biol., 308, 2001
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