1BRK
 
 | | BARNASE MUTANT WITH ILE 96 REPLACED BY ALA | | Descriptor: | BARNASE, ZINC ION | | Authors: | Cramer, P.C, Buckle, A, Fersht, A. | | Deposit date: | 1995-03-09 | | Release date: | 1995-07-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and energetic responses to cavity-creating mutations in hydrophobic cores: observation of a buried water molecule and the hydrophilic nature of such hydrophobic cavities.
Biochemistry, 35, 1996
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8PFO
 | | Crystal structure of WRN helicase domain in complex with HRO761 | | Descriptor: | Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ZINC ION, ~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide | | Authors: | Scheufler, C, Meyer, M, Moebitz, H. | | Deposit date: | 2023-06-16 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers.
Nature, 629, 2024
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8PF3
 | | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | | Descriptor: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. | | Deposit date: | 2023-06-15 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis.
J.Med.Chem., 67, 2024
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8PF5
 | | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | | Descriptor: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Exertier, C, Antonelli, L, Fiorillo, A, Ilari, A. | | Deposit date: | 2023-06-15 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis.
J.Med.Chem., 67, 2024
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5LX8
 | | Crystal structure of BT1762 | | Descriptor: | SODIUM ION, SULFATE ION, SusD homolog | | Authors: | Basle, A. | | Deposit date: | 2016-09-20 | | Release date: | 2016-12-14 | | Last modified: | 2017-08-30 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural basis for nutrient acquisition by dominant members of the human gut microbiota.
Nature, 541, 2017
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1BLR
 | | NMR SOLUTION STRUCTURE OF HUMAN CELLULAR RETINOIC ACID BINDING PROTEIN-TYPE II, 22 STRUCTURES | | Descriptor: | CELLULAR RETINOIC ACID BINDING PROTEIN-TYPE II | | Authors: | Wang, L, Li, Y, Abilddard, F, Yan, H, Markely, J. | | Deposit date: | 1998-07-20 | | Release date: | 1999-01-13 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | NMR solution structure of type II human cellular retinoic acid binding protein: implications for ligand binding.
Biochemistry, 37, 1998
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5J3X
 | | Structure of c-CBL Y371F | | Descriptor: | CALCIUM ION, E3 ubiquitin-protein ligase CBL, ZINC ION | | Authors: | Huang, D.T, Buetow, L, Dou, H. | | Deposit date: | 2016-03-31 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.822 Å) | | Cite: | Casitas B-lineage lymphoma linker helix mutations found in myeloproliferative neoplasms affect conformation.
Bmc Biol., 14, 2016
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5MAT
 | | Structure of human Sirtuin 2 in complex with a selective thienopyrimidinone based inhibitor | | Descriptor: | (7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one, HEXAETHYLENE GLYCOL, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Moniot, S, Steegborn, C. | | Deposit date: | 2016-11-04 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.069 Å) | | Cite: | Thienopyrimidinone Based Sirtuin-2 (SIRT2)-Selective Inhibitors Bind in the Ligand Induced Selectivity Pocket.
J. Med. Chem., 60, 2017
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5M6Q
 | | Crystal Structure of Kutzneria albida transglutaminase | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Steffen, W, Benz, J, Rudolph, M.G. | | Deposit date: | 2016-10-25 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of a microbial transglutaminase enabling highly site-specific labeling of proteins.
J. Biol. Chem., 292, 2017
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8POO
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5IW9
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7BZ2
 | | Cryo-EM structure of the formoterol-bound beta2 adrenergic receptor-Gs protein complex. | | Descriptor: | Beta2 adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Zhang, Y.N, Yang, F, Ling, S.L, Lv, P, Zhou, Y.X, Fang, W, Sun, W, Shi, P, Tian, C.L. | | Deposit date: | 2020-04-26 | | Release date: | 2020-08-05 | | Method: | ELECTRON MICROSCOPY (3.82 Å) | | Cite: | Single-particle cryo-EM structural studies of the beta2AR-Gs complex bound with a full agonist formoterol.
Cell Discov, 6, 2020
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1ARH
 | | ASPARTATE AMINOTRANSFERASE, Y225R/R386A MUTANT | | Descriptor: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID, ASPARTATE AMINOTRANSFERASE | | Authors: | Malashkevich, V.N, Jansonius, J.N. | | Deposit date: | 1995-08-23 | | Release date: | 1995-11-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Changing the reaction specificity of a pyridoxal-5'-phosphate-dependent enzyme.
Eur.J.Biochem., 232, 1995
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5MBV
 | | Cryo-EM structure of Lambda Phage protein GamS bound to RecBCD. | | Descriptor: | Host-nuclease inhibitor protein gam, RecBCD enzyme subunit RecB, RecBCD enzyme subunit RecC, ... | | Authors: | Wilkinson, M, Chaban, Y, Wigley, D.B. | | Deposit date: | 2016-11-08 | | Release date: | 2017-01-11 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural basis for the inhibition of RecBCD by Gam and its synergistic antibacterial effect with quinolones.
Elife, 5, 2016
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8Q74
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2XFG
 | | Reassembly and co-crystallization of a family 9 processive endoglucanase from separately expressed GH9 and CBM3c modules | | Descriptor: | CALCIUM ION, CHLORIDE ION, ENDOGLUCANASE 1 | | Authors: | Petkun, S, Lamed, R, Jindou, S, Burstein, T, Yaniv, O, Shoham, Y, Shimon, J.W.L, Bayer, E.A, Frolow, F. | | Deposit date: | 2010-05-24 | | Release date: | 2011-06-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.679 Å) | | Cite: | Reassembly and Co-Crystallization of a Family 9 Processive Endoglucanase from its Component Parts: Structural and Functional Significance of Intermodular Linker
Peerj, 3, 2015
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5MEN
 | | Human Leukocyte Antigen A02 presenting ILAKFLHWL, in complex with cognate T-Cell Receptor | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Rizkallah, P.J, Lloyd, A, Crowther, M, Cole, D.K, Sewell, A.K. | | Deposit date: | 2016-11-16 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Structural Mechanism Underpinning Cross-reactivity of a CD8+ T-cell Clone That Recognizes a Peptide Derived from Human Telomerase Reverse Transcriptase.
J. Biol. Chem., 292, 2017
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5J20
 | | HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide | | Descriptor: | 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-03-29 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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8Q76
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8Q75
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5J6L
 | | Crystal Structure of Hsp90-alpha N-domain in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide | | Descriptor: | Heat shock protein HSP 90-alpha, N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-04-05 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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8Q73
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5J79
 | | The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, Compound 3 complex | | Descriptor: | 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol, Receptor-interacting serine/threonine-protein kinase 2, SULFATE ION | | Authors: | Convery, M.A, Casillas, L.N, Haile, P.A, Votta, B.J, Lakdawala, A.S. | | Deposit date: | 2016-04-06 | | Release date: | 2016-05-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase.
J.Med.Chem., 59, 2016
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5MEQ
 | | Human Leukocyte Antigen A02 presenting ILAKFLHTL | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | Authors: | Rizkallah, P.J, Cole, D.K, Lloyd, A, Crowther, M, Sewell, A.K. | | Deposit date: | 2016-11-16 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural Mechanism Underpinning Cross-reactivity of a CD8+ T-cell Clone That Recognizes a Peptide Derived from Human Telomerase Reverse Transcriptase.
J. Biol. Chem., 292, 2017
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5J2V
 | | Crystal Structure of Hsp90-alpha Apo N-domain | | Descriptor: | Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-03-30 | | Release date: | 2017-10-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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