8R2O
 
 | | Huntingtin-Q17, 1-66, N-MBP fusion | | Descriptor: | Maltodextrin-binding protein,Huntingtin, myristoylated N-terminal fragment, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Toledo-Sherman, L, Dominguez, C. | | Deposit date: | 2023-11-07 | | Release date: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (3.23 Å) | | Cite: | Post-translational modifications in the first 17 amino acids of huntingtin influence self-association and interaction with membranes
To Be Published
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4DWB
 | | Crystal structure of Trypanosoma cruzi farnesyl diphosphate synthase in complex with [2-(n-pentylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+ | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, ACETATE ION, Farnesyl pyrophosphate synthase, ... | | Authors: | Aripirala, S, Amzel, L.M, Gabelli, S.B. | | Deposit date: | 2012-02-24 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
J.Med.Chem., 55, 2012
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8R3E
 | | Huntingtin, 1-17, MBP-N | | Descriptor: | Maltodextrin-binding protein, ZINC ION | | Authors: | Steinbacher, S, Toledo-Sherman, L, Dominguez, C. | | Deposit date: | 2023-11-08 | | Release date: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Post-translational modifications in the first 17 amino acids of huntingtin influence self-association and interaction with membranes
To Be Published
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7M0O
 | | DGT-28 EPSPS | | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, PHOSPHATE ION, POTASSIUM ION | | Authors: | Chekan, J.R, Nair, S.K. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Characterization of a Glyphosate-Tolerant Enzyme from Streptomyces svecius : A Distinct Class of 5-Enolpyruvylshikimate-3-phosphate Synthases.
J.Agric.Food Chem., 69, 2021
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4DZW
 | | Crystal Structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+ | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl pyrophosphate synthase, MAGNESIUM ION, ... | | Authors: | Aripirala, S, Amzel, L.M, Gabelli, S.B. | | Deposit date: | 2012-03-01 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
J.Med.Chem., 55, 2012
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3UW5
 | | Crystal structure of the BIR domain of MLIAP bound to GDC0152 | | Descriptor: | Baculoviral IAP repeat-containing protein 7, Baculoviral IAP repeat-containing protein 4, GDC-0152, ... | | Authors: | Maurer, B, Hymowitz, S.G. | | Deposit date: | 2011-11-30 | | Release date: | 2012-02-22 | | Last modified: | 2017-08-02 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152).
J.Med.Chem., 55, 2012
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3UPR
 | | HLA-B*57:01 complexed to pep-V and Abacavir | | Descriptor: | Beta-2-microglobulin, CHLORIDE ION, HLA class I histocompatibility antigen, ... | | Authors: | Pompeu, Y.A, Ostrov, D.A. | | Deposit date: | 2011-11-18 | | Release date: | 2012-06-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Drug hypersensitivity caused by alteration of the MHC-presented self-peptide repertoire.
Proc.Natl.Acad.Sci.USA, 109, 2012
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8RYS
 | | Human IL-1beta, unliganded | | Descriptor: | Interleukin-1 beta, SULFATE ION | | Authors: | Rondeau, J.-M, Lehmann, S. | | Deposit date: | 2024-02-09 | | Release date: | 2024-03-06 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Ligandability Assessment of IL-1 beta by Integrated Hit Identification Approaches.
J.Med.Chem., 67, 2024
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7L06
 | | Cryo-EM structure of SARS-CoV-2 2P S ectodomain bound to two copies of domain-swapped antibody 2G12 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2G12 heavy chain, ... | | Authors: | Manne, K, Henderson, R, Acharya, P. | | Deposit date: | 2020-12-11 | | Release date: | 2020-12-30 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Fab-dimerized glycan-reactive antibodies are a structural category of natural antibodies.
Cell, 184, 2021
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4DXJ
 | | Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-propylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+ | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Aripirala, S, Amzel, L.M, Gabelli, S.B. | | Deposit date: | 2012-02-27 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
J.Med.Chem., 55, 2012
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3W56
 | | Structure of a C2 domain | | Descriptor: | C2 domain protein | | Authors: | Traore, D.A.K, Whisstock, J.C. | | Deposit date: | 2013-01-24 | | Release date: | 2013-10-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Defining the interaction of perforin with calcium and the phospholipid membrane.
Biochem.J., 456, 2013
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7LRK
 | | Crystal structure of BPTF bromodomain in complex with inhibitor Pdy-3-093 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one, Nucleosome-remodeling factor subunit BPTF | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-02-16 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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7LP0
 | | Crystal structure of BPTF bromodomain in complex with inhibitor Pdy-3-077 | | Descriptor: | 1,2-ETHANEDIOL, 4-chlorol-2-methyl-5-[[(3~{R})-1-methylpiperidin-3-yl]amino]pyridazin-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-02-11 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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7LRO
 | | Crystal structure of BPTF bromodomain in complex with inhibitor HZ-01-105 | | Descriptor: | 1,2-ETHANEDIOL, 5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-02-17 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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7LPK
 | | Crystal structure of BPTF bromodomain in complex with inhibitor HZ-03-112 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one, Nucleosome-remodeling factor subunit BPTF | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-02-12 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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3W57
 | | Structure of a C2 domain | | Descriptor: | C2 domain protein, CALCIUM ION | | Authors: | Traore, D.A.K, Whisstock, J.C. | | Deposit date: | 2013-01-24 | | Release date: | 2013-10-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.662 Å) | | Cite: | Defining the interaction of perforin with calcium and the phospholipid membrane.
Biochem.J., 456, 2013
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4DWG
 | | Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-heptylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+ | | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Farnesyl pyrophosphate synthase, ... | | Authors: | Aripirala, S, Amzel, L.M, Gabelli, S.B. | | Deposit date: | 2012-02-24 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
J.Med.Chem., 55, 2012
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4E1E
 | | Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-hexylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+ | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl pyrophosphate synthase, MAGNESIUM ION, ... | | Authors: | Aripirala, S, Amzel, L.M, Gabelli, S.B. | | Deposit date: | 2012-03-06 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
J.Med.Chem., 55, 2012
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4FBM
 | | LipS and LipT, two metagenome-derived lipolytic enzymes increase the diversity of known lipase and esterase families | | Descriptor: | BROMIDE ION, LipS lipolytic enzyme | | Authors: | Chow, J, Krauss, U, Dall Antonia, Y, Fersini, F, Schmeisser, C, Schmidt, M, Menyes, I, Bornscheuer, U, Lauinger, B, Bongen, P, Pietruszka, J, Eckstein, M, Thum, O, Liese, A, Mueller-Dieckmann, J, Jaeger, K.-E, Kovavic, F, Streit, W.R, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2012-05-23 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The Metagenome-Derived Enzymes LipS and LipT Increase the Diversity of Known Lipases.
Plos One, 7, 2012
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3UW4
 | | Crystal structure of cIAP1 BIR3 bound to GDC0152 | | Descriptor: | Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 4, GDC0152, ... | | Authors: | Maurer, B, Hymowitz, S. | | Deposit date: | 2011-11-30 | | Release date: | 2012-02-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152).
J.Med.Chem., 55, 2012
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1STF
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3M42
 | | Crystal structure of MAPKAP kinase 2 (MK2) complexed with a tetracyclic ATP site inhibitor | | Descriptor: | 2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydro-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2 | | Authors: | Scheufler, C, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Kroemer, M. | | Deposit date: | 2010-03-10 | | Release date: | 2011-03-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Novel pyrrolo[2,3-f]isoquinoline based MAPKAP-K2 (MK2) inhibitors with potent in vitro and in vivo activity
To be Published
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4OT5
 | | Crystal structure of BTK kinase domain complexed with 4-tert-Butyl-N-(3-{8-[4-(4-methyl-piperazine-1-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide | | Descriptor: | 4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Kuglstatter, A, Wong, A. | | Deposit date: | 2014-02-13 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
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4OVM
 | | Crystal structure of SgcJ protein from Streptomyces carzinostaticus | | Descriptor: | uncharacterized protein SgcJ | | Authors: | Chang, C, Bigelow, L, Clancy, S, Bingman, C.A, Yennamalli, R, Lohman, J.R, Ma, M, Shen, B, Phillips Jr, G.N, Babnigg, G, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2013-11-20 | | Release date: | 2013-12-25 | | Last modified: | 2023-03-22 | | Method: | X-RAY DIFFRACTION (2.719 Å) | | Cite: | Crystal structure of SgcJ, an NTF2-like superfamily protein involved in biosynthesis of the nine-membered enediyne antitumor antibiotic C-1027.
J.Antibiot., 2016
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4OBU
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