7R9N
| Crystal structure of HPK1 in complex with GNE1858 | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hematopoietic progenitor kinase, ... | Authors: | Wu, P, Lehoux, I, Wang, W. | Deposit date: | 2021-06-29 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1). Acs Med.Chem.Lett., 13, 2022
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5LT9
| Ligand binding domain of Pseudomonas aeruginosa PAO1 amino acid chemoreceptors PctB in complex with L-Arg | Descriptor: | ARGININE, GLYCEROL, Methyl-accepting chemotaxis protein PctB, ... | Authors: | Gavira, J.A, Rico-Jimenez, M, Ortega, A, Conejero-Muriel, M, Zhulin, I, Krell, T. | Deposit date: | 2016-09-06 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | How Bacterial Chemoreceptors Evolve Novel Ligand Specificities Mbio, 2020
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413D
| A'-FORM RNA DOUBLE HELIX IN THE SINGLE CRYSTAL STRUCTURE OF R(UGAGCUUCGGCUC) | Descriptor: | RNA (5'-R(*UP*GP*AP*GP*CP*UP*UP*CP*GP*GP*CP*UP*C)-3') | Authors: | Tanaka, Y, Fujii, S, Hiroaki, H, Sakata, T, Tanaka, T, Uesugi, S, Tomita, K.-I, Kyogoku, Y. | Deposit date: | 1998-07-10 | Release date: | 1998-07-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A'-form RNA double helix in the single crystal structure of r(UGAGCUUCGGCUC). Nucleic Acids Res., 27, 1999
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5IJG
| Crystal structure of O-acetylhomoserine sulfhydrolase from Brucella melitensis at 2.0 A resolution | Descriptor: | Cys/Met metabolism pyridoxal-phosphate-dependent enzyme, GLYCEROL, PYRIDOXAL-5'-PHOSPHATE | Authors: | Boyko, K.M, Nikolaeva, A.Y, Koolikova, V.V, Kotlov, M.I, Demidkina, T.V, Popov, V.O. | Deposit date: | 2016-03-02 | Release date: | 2017-04-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of O-acetylhomoserine sulfhydrolase from Brucella melitensis at 2.0 A resolution To Be Published
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5II1
| Crystal Structure of the fifth bromodomain of human polybromo (PB1) in complex with 1-methylisochromeno[3,4-c]pyrazol-5(3H)-one | Descriptor: | 1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1 | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Myrianthopoulos, V, Mikros, E, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2016-03-01 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis. J.Med.Chem., 59, 2016
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8RI0
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5MKR
| HSP72-NBD bound to compound TCI 8 - Tyr15 in up-conformation | Descriptor: | 3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate, CITRATE ANION, Heat shock 70 kDa protein 1A | Authors: | Pettinger, J, Westwood, I.M, Cronin, N, Le Bihan, Y.-V, Van Montfort, R.L.M. | Deposit date: | 2016-12-05 | Release date: | 2017-03-01 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | An Irreversible Inhibitor of HSP72 that Unexpectedly Targets Lysine-56. Angew. Chem. Int. Ed. Engl., 56, 2017
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4J0R
| Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol, Bromodomain-containing protein 4, ... | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Hewings, D.S, von Delft, F, Conway, S.J, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-31 | Release date: | 2013-02-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands. J.Med.Chem., 56, 2013
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8CLN
| Zearalenone lactonase from Streptomyces coelicoflavus, SeMet derivative for SAD phasing | Descriptor: | Hydrolase | Authors: | Puehringer, D, Grishkovskaya, I, Mlynek, G, Kostan, J. | Deposit date: | 2023-02-17 | Release date: | 2024-02-21 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Bacterial Lactonases ZenA with Noncanonical Structural Features Hydrolyze the Mycotoxin Zearalenone. Acs Catalysis, 14, 2024
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6HHK
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6L5K
| ARF5 Aux/IAA17 Complex | Descriptor: | Auxin response factor 5, Auxin-responsive protein IAA17 | Authors: | Ryu, K.S, Suh, J.Y, Cha, S.Y, Kim, Y.I, Park, C.K. | Deposit date: | 2019-10-24 | Release date: | 2020-09-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Determinants of PB1 Domain Interactions in Auxin Response Factor ARF5 and Repressor IAA17. J.Mol.Biol., 432, 2020
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6I45
| Crystal structure of I13V/I62V/V77I South African HIV-1 subtype C protease containing a D25A mutation | Descriptor: | DI(HYDROXYETHYL)ETHER, Protease, SODIUM ION | Authors: | Sherry, D, Pandian, R, Achilonu, I.A, Dirr, H.W, Sayed, Y. | Deposit date: | 2018-11-09 | Release date: | 2020-02-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Non-active site mutations in the HIV protease: Diminished drug binding affinity is achieved through modulating the hydrophobic sliding mechanism. Int.J.Biol.Macromol., 217, 2022
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3RTS
| Human MMP-12 catalytic domain in complex with*N*-Hydroxy-2-(2-phenylethylsulfonamido)acetamide | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide, ... | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mori, M, Nativi, C. | Deposit date: | 2011-05-04 | Release date: | 2012-07-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Contribution of ligand free energy of solvation to design new potent MMPs inhibitors. J.Med.Chem., 2012
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8TQM
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6SI5
| T. cruzi FPPS in complex with 1-methyl-5-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carbonyl)pyridin-2(1H)-one | Descriptor: | 5-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-ylcarbonyl)-1-methyl-pyridin-2-one, Farnesyl diphosphate synthase, SULFATE ION | Authors: | Petrick, J.K, Muenzker, L, Schleberger, C, Cornaciu, I, Clavel, D, Marquez, J.A, Jahnke, W. | Deposit date: | 2019-08-08 | Release date: | 2020-08-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.097 Å) | Cite: | Targeting farnesyl pyrophosphate synthase of Trypanosoma cruzi by fragment-based lead discovery Thesis, 2019
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6R45
| Crystal structure of eukaryotic O-GlcNAcase HAT-like domain | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, O-GlcNAcase | Authors: | Raimi, O.G, Gorelik, A, Hopkins-Navratilova, I, Aristotelous, T, Ferenbach, A, vanAalten, D. | Deposit date: | 2019-03-21 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.784 Å) | Cite: | Crystal structure of eukaryotic O-GlcNAcase HAT-like domain To Be Published
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3SN2
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6SHV
| T. cruzi FPPS in complex with 5-(4-fluorophenoxy)pyridin-2-amine | Descriptor: | 5-(4-fluoranylphenoxy)pyridin-2-amine, Farnesyl diphosphate synthase, SULFATE ION, ... | Authors: | Petrick, J.K, Muenzker, L, Schleberger, C, Cornaciu, I, Clavel, D, Marquez, J.A, Jahnke, W. | Deposit date: | 2019-08-08 | Release date: | 2020-08-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.808 Å) | Cite: | Targeting farnesyl pyrophosphate synthase of Trypanosoma cruzi by fragment-based lead discovery Thesis, 2019
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3TZD
| Crystal structure of the complex of Human Chromobox Homolog 3 (CBX3) | Descriptor: | Chromobox protein homolog 3, Histone H1.4 | Authors: | Amaya, M.F, Ravichandran, M, Loppnau, P, Kozieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Bountra, C, Bochkarev, A, Min, J, Ouyang, H, Structural Genomics Consortium (SGC) | Deposit date: | 2011-09-27 | Release date: | 2012-03-07 | Last modified: | 2013-01-23 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structural basis of the chromodomain of Cbx3 bound to methylated peptides from histone h1 and G9a. Plos One, 7, 2012
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6CSV
| The structure of the Cep63-Cep152 heterotetrameric complex | Descriptor: | Centrosomal protein of 63 kDa,Centrosomal protein of 152 kDa | Authors: | Lee, E, Chen, Y, Zhang, L, Kim, T.S, Ahn, J.I, Park, J.E, Lee, K.S. | Deposit date: | 2018-03-21 | Release date: | 2019-03-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular architecture of a cylindrical self-assembly at human centrosomes. Nat Commun, 10, 2019
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3RTT
| Human MMP-12 catalytic domain in complex with*(R)-N*-Hydroxy-1-(phenethylsulfonyl)pyrrolidine-2-carboxamide | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide, ... | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mori, M, Nativi, C. | Deposit date: | 2011-05-04 | Release date: | 2012-07-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Contribution of ligand free energy of solvation to design new potent MMPs inhibitors. J.Med.Chem., 2012
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8UAN
| The crystal structure of cobalt-bound human ADO C18S C239S variant at 1.99 Angstrom | Descriptor: | 2-aminoethanethiol dioxygenase, COBALT (II) ION, GLYCEROL | Authors: | Liu, A, Li, J, Duan, R, Shin, I. | Deposit date: | 2023-09-21 | Release date: | 2024-07-17 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Cobalt(II)-Substituted Cysteamine Dioxygenase Oxygenation Proceeds through a Cobalt(III)-Superoxo Complex. J.Am.Chem.Soc., 146, 2024
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6CSU
| The structure of the Cep63-Cep152 heterotetrameric complex | Descriptor: | Centrosomal protein of 152 kDa, Centrosomal protein of 63 kDa | Authors: | Lee, E, Chen, Y, Zhang, L, Kim, T.S, Ahn, J.I, Park, J.E, Lee, K.S. | Deposit date: | 2018-03-21 | Release date: | 2019-03-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular architecture of a cylindrical self-assembly at human centrosomes. Nat Commun, 10, 2019
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6J5L
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7BGZ
| Mutant L39K of recombinant beta-lactoglobulin in complex with endogenous ligand | Descriptor: | 1,2-ETHANEDIOL, Beta-lactoglobulin, DECANOIC ACID | Authors: | Loch, J.I, Siuda, M.K, Lewinski, K. | Deposit date: | 2021-01-09 | Release date: | 2021-01-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.401 Å) | Cite: | Interactions of new lactoglobulin variants with tetracaine: crystallographic studies of ligand binding to lactoglobulin mutants possessing single substitution in the binding pocket. Acta Biochim.Pol., 68, 2021
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