8RIB
 
 | | N-terminal domain of Trypanosoma brucei PEX14 in complex with a pyrazolo-pyrazolo[4,3-c]pyridin-3-yl compound showing a novel binding pose | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, CHLORIDE ION, ... | | Authors: | Napolitano, V, Janna Olmos, J, Popowicz, G.M, Dubin, G. | | Deposit date: | 2023-12-18 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.126 Å) | | Cite: | Quantum Chemistry in a Pocket
To Be Published
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9OJW
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9ON7
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6U4O
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5J5T
 | | GLK co-crystal structure with aminopyrrolopyrimidine inhibitor | | Descriptor: | 5-[2-(piperidin-4-yl)-1,3-thiazol-5-yl]-3-[(pyridin-4-yl)methoxy]pyridin-2-amine, Mitogen-activated protein kinase kinase kinase kinase 3 | | Authors: | Silvian, L.F, Marcotte, D. | | Deposit date: | 2016-04-03 | | Release date: | 2016-10-26 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Germinal-center kinase-like kinase co-crystal structure reveals a swapped activation loop and C-terminal extension.
Protein Sci., 26, 2017
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9ONG
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9OLZ
 | | Crystal structure of E. coli ApaH in complex with Ap4A | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BIS(ADENOSINE)-5'-TETRAPHOSPHATE, Bis(5'-nucleosyl)-tetraphosphatase [symmetrical], ... | | Authors: | Nuthanakanti, A, Serganov, A. | | Deposit date: | 2025-05-13 | | Release date: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | ApaH decaps Np 4 N-capped RNAs in two alternative orientations.
Nat.Chem.Biol., 2025
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5NIH
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with agonist LM-12b at 1.3 A resolution. | | Descriptor: | (3~{a}~{R},4~{S},6~{a}~{R})-1-methyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-c]pyrazole-3,4-dicarboxylic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Laulumaa, S, Frydenvang, K.A, Kastrup, J.S. | | Deposit date: | 2017-03-24 | | Release date: | 2017-07-26 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure and Affinity of Two Bicyclic Glutamate Analogues at AMPA and Kainate Receptors.
ACS Chem Neurosci, 8, 2017
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4R6N
 | | Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity | | Descriptor: | 1,2-ETHANEDIOL, Agglutinin alpha chain, Agglutinin beta-3 chain, ... | | Authors: | Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M. | | Deposit date: | 2014-08-26 | | Release date: | 2015-02-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity.
Acta Crystallogr.,Sect.D, 71, 2015
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6WGP
 | | The crystal structure of a beta lactamase from Xanthomonas campestris pv. campestris str. ATCC 33913 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-lactamase, ... | | Authors: | Tan, K, Wu, R, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-04-06 | | Release date: | 2020-04-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The crystal structure of a beta lactamase from Xanthomonas campestris pv. campestris str. ATCC 33913
To Be Published
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8AX0
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9KKP
 | | Crystal structure of Horse spleen L-ferritin mutant (E53F/E56F/E57F/R59F/E60F/E63F) with Nile Red | | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Suzuki, T, Hishikawa, Y, Maity, B, Abe, S, Ueno, T. | | Deposit date: | 2024-11-14 | | Release date: | 2025-03-05 | | Last modified: | 2025-04-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design of Aromatic Interaction Networks in a Protein Cage Modulated by Fluorescent Ligand Binding.
Adv Sci, 12, 2025
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6TW4
 | | HumRadA22F in complex with compound 6 | | Descriptor: | CALCIUM ION, DNA repair and recombination protein RadA, ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide | | Authors: | Marsh, M.E, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | | Deposit date: | 2020-01-12 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death.
Cell Chem Biol, 28, 2021
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6FFZ
 | | Crystal structure of R. ruber ADH-A, mutant F43H, Y54L | | Descriptor: | Alcohol dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION | | Authors: | Dobritzsch, D, Maurer, D, Hamnevik, E, Enugala, T.R, Widersten, M. | | Deposit date: | 2018-01-09 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Directed Evolution of Alcohol Dehydrogenase for Improved Stereoselective Redox Transformations of 1-Phenylethane-1,2-diol and Its Corresponding Acyloin.
Biochemistry, 57, 2018
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7NJ6
 | | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1005 | | Descriptor: | 14-3-3 protein sigma, 4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde, CALCIUM ION, ... | | Authors: | Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C. | | Deposit date: | 2021-02-16 | | Release date: | 2021-06-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions.
J.Am.Chem.Soc., 143, 2021
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9OJX
 | | Crystal structure of E. coli ApaH in complex with GDP | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Bis(5'-nucleosyl)-tetraphosphatase [symmetrical], GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Nuthanakanti, A, Serganov, A. | | Deposit date: | 2025-05-08 | | Release date: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | ApaH decaps Np 4 N-capped RNAs in two alternative orientations.
Nat.Chem.Biol., 2025
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8TV6
 | | SARS-CoV-2 Mac1 in complex with MDOLL-0169 | | Descriptor: | (1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Wazir, S, Maksimainen, M, Lehtio, L. | | Deposit date: | 2023-08-17 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Discovery of 2-Amide-3-methylester Thiophenes that Target SARS-CoV-2 Mac1 and Repress Coronavirus Replication, Validating Mac1 as an Antiviral Target.
J.Med.Chem., 67, 2024
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8KB2
 | | Crystal Structure of M- and C-Domains of the shaft pilin LrpA from Ligilactobacillus ruminis - iodide derivative | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Prajapati, A, Palva, A, von Ossowski, I, Krishnan, V. | | Deposit date: | 2023-08-03 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | The crystal structure of the N-terminal domain of the backbone pilin LrpA reveals a new closure-and-twist motion for assembling dynamic pili in Ligilactobacillus ruminis.
Acta Crystallogr D Struct Biol, 80, 2024
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6I8V
 | | KtrC with ATP bound | | Descriptor: | 1,4-BUTANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, ... | | Authors: | Rocha, R, Morais-Cabral, J.H. | | Deposit date: | 2018-11-21 | | Release date: | 2019-10-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.991 Å) | | Cite: | Characterization of the molecular properties of KtrC, a second RCK domain that regulates a Ktr channel in Bacillus subtilis.
J.Struct.Biol., 205, 2019
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8VWO
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7NJ8
 | | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1007 | | Descriptor: | 14-3-3 protein sigma, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C. | | Deposit date: | 2021-02-16 | | Release date: | 2021-06-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions.
J.Am.Chem.Soc., 143, 2021
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6YUS
 | | Capsule O-acetyltransferase of Neisseria meningitidis serogroup A H228A mutant in complex with CoA | | Descriptor: | 1,2-ETHANEDIOL, COENZYME A, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cramer, J.T, Fiebig, T, Fedorov, R, Muehlenhoff, M. | | Deposit date: | 2020-04-27 | | Release date: | 2020-08-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and mechanistic basis of capsule O-acetylation in Neisseria meningitidis serogroup A.
Nat Commun, 11, 2020
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8TQG
 | | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20419 | | Descriptor: | N-benzyl-2-{4-[4-(4,5-dimethoxy-1H-indole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-methylpyrimidine-4-carboxamide, Polyketide synthase Pks13, SULFATE ION | | Authors: | Krieger, I.V, Sacchettini, J.C. | | Deposit date: | 2023-08-07 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening.
Acs Infect Dis., 10, 2024
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5J4V
 | | The crystal structure of Inhibitor Bound to JCV Helicase | | Descriptor: | 2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Large T antigen, ... | | Authors: | Ter Haar, E. | | Deposit date: | 2016-04-01 | | Release date: | 2016-07-20 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Fragment-Based Discovery of Dual JC Virus and BK Virus Helicase Inhibitors.
J.Med.Chem., 59, 2016
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8TR4
 | | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20404 | | Descriptor: | 4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide, Polyketide synthase Pks13, SULFATE ION | | Authors: | Krieger, I.V, Sacchettini, J.C. | | Deposit date: | 2023-08-09 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening.
Acs Infect Dis., 10, 2024
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