1ZMN
 
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with (R)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)phenyl)guanidine | | Descriptor: | (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE, Coagulation factor XI, SULFATE ION | | Authors: | Lazarova, T.I, Jin, L, Rynkiewicz, M.J, Gorga, J.C, Bibbins, F, Meyers, H.V, Babine, R.E, Strickler, J.E. | | Deposit date: | 2005-05-10 | | Release date: | 2006-05-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Synthesis and in vitro biological evaluation of aryl boronic acids as potential inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 16, 2006
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9FWI
 | | Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00025 | | Descriptor: | (3-oxidanylazetidin-1-yl)-phenyl-methanone, DIMETHYL SULFOXIDE, Guanine-N7 methyltransferase nsp14, ... | | Authors: | Krojer, T, Kozielski, F, Sele, C, Nyblom, M, Fisher, S.Z, Knecht, W. | | Deposit date: | 2024-06-30 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (1.533 Å) | | Cite: | Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00025
To Be Published
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7D22
 | | Hsp90 alpha N-terminal domain in complex with a 6B compund | | Descriptor: | 9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine, Heat shock protein HSP 90-alpha | | Authors: | Shin, S.C, Kim, E.E. | | Deposit date: | 2020-09-15 | | Release date: | 2021-07-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Basis for Design of New Purine-Based Inhibitors Targeting the Hydrophobic Binding Pocket of Hsp90.
Int J Mol Sci, 21, 2020
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4XP2
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | 1-phenyl-1H-1,2,4-triazole-3,5-diamine, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | Deposit date: | 2015-01-16 | | Release date: | 2015-08-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.748 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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7D1V
 | | Hsp90 alpha N-terminal domain in complex with a 6C compund | | Descriptor: | 6-chloranyl-9-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]purin-2-amine, Heat shock protein HSP 90-alpha | | Authors: | Shin, S.C, Kim, E.E. | | Deposit date: | 2020-09-15 | | Release date: | 2021-07-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.332 Å) | | Cite: | Structural Basis for Design of New Purine-Based Inhibitors Targeting the Hydrophobic Binding Pocket of Hsp90.
Int J Mol Sci, 21, 2020
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4XTX
 | | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 57 with azide in place of ribose 2'OH | | Descriptor: | 1,2-ETHANEDIOL, 9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine, Bifunctional ligase/repressor BirA | | Authors: | De la Mora-Rey, T, Finzel, B.C. | | Deposit date: | 2015-01-24 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.30010319 Å) | | Cite: | Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
J.Med.Chem., 58, 2015
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9FVI
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6Q10
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8WHI
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4B95
 | | pVHL-EloB-EloB-EloC complex_(2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide bound | | Descriptor: | (2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, ACETATE ION, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, ... | | Authors: | Buckley, D.L, Gustafson, J.L, VanMolle, I, Roth, A.G, SeopTae, H, Gareiss, P.C, Jorgensen, W.L, Ciulli, A, Crews, C.M. | | Deposit date: | 2012-08-31 | | Release date: | 2012-10-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Small-Molecule Inhibitors of the Interaction between the E3 Ligase Vhl and Hif1Alpha
Angew.Chem.Int.Ed.Engl., 51, 2012
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6Q3P
 | | Atomic resolution crystal structure of an AAB collagen heterotrimer | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Leading Chain of the AAB Collagen Heterotrimer, ... | | Authors: | Jalan, A.A, Hartgerink, J.D, Brear, P, Leitinger, B, Farndale, R.W. | | Deposit date: | 2018-12-04 | | Release date: | 2019-12-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Atomic resolution crystal structure of an AAB collagen heterotrimer
Nat.Chem.Biol., 2019
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4XG7
 | | Crystal structure of an inhibitor-bound Syk | | Descriptor: | 1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol, Tyrosine-protein kinase SYK | | Authors: | Lee, S.J, Choi, J, Han, B.G, Song, H, Koh, J.S, Lee, B.I. | | Deposit date: | 2014-12-30 | | Release date: | 2015-12-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Crystal structures of spleen tyrosine kinase in complex with novel inhibitors: structural insights for design of anticancer drugs
Febs J., 283, 2016
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4XG6
 | | Crystal structure of an inhibitor-bound Syk | | Descriptor: | 1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol, Tyrosine-protein kinase SYK | | Authors: | Lee, S.J, Choi, J, Han, B.G, Song, H, Koh, J.S, Lee, B.I. | | Deposit date: | 2014-12-30 | | Release date: | 2015-12-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of spleen tyrosine kinase in complex with novel inhibitors: structural insights for design of anticancer drugs
Febs J., 283, 2016
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5W8Y
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7D9P
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 | | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | Authors: | Liu, Q.F, Yin, W.C. | | Deposit date: | 2020-10-14 | | Release date: | 2021-08-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
J.Med.Chem., 64, 2021
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6T1Z
 | | LmrP from L. lactis, in an outward-open conformation, bound to Hoechst 33342 | | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE, 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DODECYL-ALPHA-D-MALTOSIDE, ... | | Authors: | Hutchin, A, Debruycker, V, Masureel, M, Legrand, P, Remaut, H, Govaerts, C. | | Deposit date: | 2019-10-07 | | Release date: | 2020-07-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | An embedded lipid in the multidrug transporter LmrP suggests a mechanism for polyspecificity.
Nat.Struct.Mol.Biol., 27, 2020
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4M0M
 | | The crystal structure of a functionally unknown protein lpg2422 from Legionella pneumophila subsp. pneumophila str. Philadelphia 1 | | Descriptor: | PHOSPHATE ION, Putative uncharacterized protein, TETRAETHYLENE GLYCOL | | Authors: | Tan, K, Li, H, Clancy, S, Shuman, H, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2013-08-01 | | Release date: | 2013-08-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.192 Å) | | Cite: | The crystal structure of a functionally unknown protein lpg2422 from Legionella pneumophila subsp. pneumophila str. Philadelphia 1
To be Published
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6D6L
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7DAH
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9HCM
 | | Crystal structure of human TRF1 TRFH domain in complex with compound 45 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(trifluoromethyloxy)phenyl]thiourea, CALCIUM ION, ... | | Authors: | Casale, G, Le Bihan, Y.-V, Van Montfort, R.L.M, Guettler, S. | | Deposit date: | 2024-11-11 | | Release date: | 2025-11-19 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Discovery of first-in-class inhibitors of the TRF1-TIN2 protein-protein interaction by fragment screening
To Be Published
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9HCS
 | | Crystal structure of human TRF1 TRFH domain in complex with compound 49 | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea, ... | | Authors: | Casale, G, Le Bihan, Y.-V, Van Montfort, R.L.M, Guettler, S. | | Deposit date: | 2024-11-11 | | Release date: | 2025-11-19 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of first-in-class inhibitors of the TRF1-TIN2 protein-protein interaction by fragment screening
To Be Published
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9HCU
 | | Crystal structure of human TRF1 TRFH domain in complex with compound 51 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, N-(4-fluorophenyl)-2-(piperazin-1-yl)acetamide, ... | | Authors: | Casale, G, Le Bihan, Y.-V, van Montfort, R.L.M, Guettler, S. | | Deposit date: | 2024-11-11 | | Release date: | 2025-11-19 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Discovery of first-in-class inhibitors of the TRF1-TIN2 protein-protein interaction by fragment screening
To Be Published
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9HCX
 | | Crystal structure of human TRF1 TRFH domain in complex with compound 53 | | Descriptor: | 1,2-ETHANEDIOL, 1-(3,4,5-trimethoxyphenyl)methanamine, CALCIUM ION, ... | | Authors: | Casale, G, Le Bihan, Y.-V, van Montfort, R.L.M, Guettler, S. | | Deposit date: | 2024-11-11 | | Release date: | 2025-11-19 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of first-in-class inhibitors of the TRF1-TIN2 protein-protein interaction by fragment screening
To Be Published
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4M1C
 | | Crystal Structure Analysis of Fab-Bound Human Insulin Degrading Enzyme (IDE) in Complex with Amyloid-Beta (1-40) | | Descriptor: | Amyloid beta A4 protein, Fab-bound IDE, heavy chain, ... | | Authors: | McCord, L.M, Liang, W, Farcasanu, M, Scherpelz, K, Meredith, S.C, Koide, S, Tang, W.J. | | Deposit date: | 2013-08-02 | | Release date: | 2014-08-06 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.5007 Å) | | Cite: | Crystal Structure Analysis of Fab-Bound Human Insulin Degrading Enzyme (IDE) in Complex with Amyloid-Beta (1-40)
To be Published
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3HGN
 | | Structure of porcine pancreatic elastase complexed with a potent peptidyl inhibitor FR130180 determined by neutron crystallography | | Descriptor: | 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoic acid, CALCIUM ION, Elastase-1, ... | | Authors: | Tamada, T, Kinoshita, T, Kuroki, R, Tada, T. | | Deposit date: | 2009-05-14 | | Release date: | 2009-07-28 | | Last modified: | 2024-10-30 | | Method: | NEUTRON DIFFRACTION (1.65 Å), X-RAY DIFFRACTION | | Cite: | Combined High-Resolution Neutron and X-ray Analysis of Inhibited Elastase Confirms the Active-Site Oxyanion Hole but Rules against a Low-Barrier Hydrogen Bond
J.Am.Chem.Soc., 131, 2009
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