7LMX
 
 | | A HIGHLY SPECIFIC INHIBITOR OF INTEGRIN ALPHA-V BETA-6 WITH A DISULFIDE | | Descriptor: | Integrin inhibitor | | Authors: | Dong, X, Bera, A.K, Roy, A, Shi, L, Springer, T.A, Baker, D. | | Deposit date: | 2021-02-06 | | Release date: | 2022-08-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | De novo design of highly selective miniprotein inhibitors of integrins alpha v beta 6 and alpha v beta 8.
Nat Commun, 14, 2023
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6XJU
 | | Crystal Structure of KPT-8602 bound to CRM1 (E582K, 537-DLTVK-541 to GLCEQ) | | Descriptor: | (2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide, Exportin-1, GTP-binding nuclear protein Ran, ... | | Authors: | Baumhardt, J.M, Chook, Y.M. | | Deposit date: | 2020-06-24 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.193 Å) | | Cite: | Recurrent XPO1 mutations alter pathogenesis of chronic lymphocytic leukemia.
J Hematol Oncol, 14, 2021
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7LMV
 | | SPECIFIC INHIBITOR OF INTEGRIN ALPHA-V BETA-6 | | Descriptor: | Integrin inhibitor | | Authors: | Dong, X, Bera, A.K, Roy, A, Shi, L, Springer, T.A, Baker, D. | | Deposit date: | 2021-02-05 | | Release date: | 2022-08-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | De novo design of highly selective miniprotein inhibitors of integrins alpha v beta 6 and alpha v beta 8.
Nat Commun, 14, 2023
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7TTY
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7LZQ
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-4425 | | Descriptor: | B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-03-10 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7LI2
 | | Omega ester peptide pre-fuscimiditide | | Descriptor: | Pre-fuscimiditide peptide | | Authors: | Link, A.J, Elashal, H.E. | | Deposit date: | 2021-01-26 | | Release date: | 2022-02-09 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Biosynthesis and characterization of fuscimiditide, an aspartimidylated graspetide.
Nat.Chem., 14, 2022
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7LIF
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6ELP
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7MBL
 | | Crystal structure of Equine Serum Albumin in complex with Cobalt (II) | | Descriptor: | COBALT (II) ION, SULFATE ION, Serum albumin | | Authors: | Shabalin, I.G, Czub, M.P, Handing, K.B, Cymborowski, M.T, Grabowski, M, Cooper, D.R, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2021-03-31 | | Release date: | 2021-04-14 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and biochemical characterisation of Co 2+ -binding sites on serum albumins and their interplay with fatty acids.
Chem Sci, 14, 2023
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6HZD
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6E5T
 | | Crystal structure of human cellular retinol binding protein 1 in complex with abnormal-cannabidiorcin (Abn-CBDO) | | Descriptor: | (1'R,2'R)-5',6-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol, Retinol-binding protein 1 | | Authors: | Silvaroli, J.A, Horwitz, S, Banerjee, S, Kiser, P.D, Golczak, M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-02-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
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6XIZ
 | | Crystal structure of multi-copper oxidase from Pediococcus acidilactici | | Descriptor: | BENZAMIDINE, CHLORIDE ION, COPPER (II) ION, ... | | Authors: | Pardo, I, Soares, A.S, Collins, R, Partowmah, S.H, Coler, E.A. | | Deposit date: | 2020-06-22 | | Release date: | 2021-03-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural analysis and biochemical properties of laccase enzymes from two Pediococcus species.
Microb Biotechnol, 14, 2021
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6XJ0
 | | Crystal structure of multi-copper oxidase from Pediococcus pentosaceus | | Descriptor: | CHLORIDE ION, COPPER (II) ION, CU-O-CU LINKAGE, ... | | Authors: | Pardo, I, Soares, A.S, Collins, R, Partowmah, S.H, Coler, E.A. | | Deposit date: | 2020-06-22 | | Release date: | 2021-03-10 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structural analysis and biochemical properties of laccase enzymes from two Pediococcus species.
Microb Biotechnol, 14, 2021
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6EL5
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha | | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | Deposit date: | 2017-09-27 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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8QHC
 | | Cryo-EM structure of SidH from Legionella pneumophila in complex with LubX | | Descriptor: | E3 ubiquitin--protein ligase, Elongation factor Tu, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Sharma, R, Adams, M, Bhogaraju, S. | | Deposit date: | 2023-09-07 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis for the toxicity of Legionella pneumophila effector SidH.
Nat Commun, 14, 2023
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8QFS
 | | Cryo-EM structure of SidH from Legionella pneumophila | | Descriptor: | Elongation factor Tu, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Sharma, R, Weis, F, Bhogaraju, S. | | Deposit date: | 2023-09-04 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural basis for the toxicity of Legionella pneumophila effector SidH.
Nat Commun, 14, 2023
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6HZC
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6HZB
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7U5B
 | | Structure of Human KLK5 bound to anti-KLK5 Fab | | Descriptor: | Kallikrein-5, SULFATE ION, anti-KLK5 Fab Heavy Chain, ... | | Authors: | Yin, J, Sudhamsu, J. | | Deposit date: | 2022-03-02 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.371 Å) | | Cite: | Dual antibody inhibition of KLK5 and KLK7 for Netherton syndrome and atopic dermatitis.
Sci Transl Med, 14, 2022
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8QHQ
 | | Crystal structure of human DNPH1 bound to hmdUMP | | Descriptor: | 1,2-ETHANEDIOL, 2'-deoxynucleoside 5'-phosphate N-hydrolase 1, 5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE | | Authors: | Rzechorzek, N.J, West, S.C. | | Deposit date: | 2023-09-09 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Mechanism of substrate hydrolysis by the human nucleotide pool sanitiser DNPH1.
Nat Commun, 14, 2023
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8QHR
 | | Crystal structure of the human DNPH1 glycosyl-enzyme intermediate | | Descriptor: | 1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE, 1,2-ETHANEDIOL, 2'-deoxynucleoside 5'-phosphate N-hydrolase 1, ... | | Authors: | Rzechorzek, N.J, West, S.C. | | Deposit date: | 2023-09-09 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Mechanism of substrate hydrolysis by the human nucleotide pool sanitiser DNPH1.
Nat Commun, 14, 2023
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8QNI
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8QNG
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8QNH
 | | Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (WO2020264398 Ex23) | | Descriptor: | 2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2023-09-26 | | Release date: | 2023-11-22 | | Last modified: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Enhancement of Antitumor Immunity.
Acs Med.Chem.Lett., 14, 2023
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6EQO
 | | Tri-functional propionyl-CoA synthase of Erythrobacter sp. NAP1 with bound NADP+ and phosphomethylphosphonic acid adenylate ester | | Descriptor: | Acetyl-coenzyme A synthetase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | | Authors: | Zarzycki, J, Bernhardsgruetter, I, Voegeli, B, Wagner, T, Engilberge, S, Girard, E, Shima, S, Erb, T.J. | | Deposit date: | 2017-10-13 | | Release date: | 2018-10-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The multicatalytic compartment of propionyl-CoA synthase sequesters a toxic metabolite.
Nat. Chem. Biol., 14, 2018
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