7S4F
 
 | | Protein Tyrosine Phosphatase 1B - F182Q mutant bound with Hepes | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Brandao, T.A.S, Hengge, A.C, Johnson, S.J. | | Deposit date: | 2021-09-08 | | Release date: | 2022-09-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Insights into the importance of WPD-loop sequence for activity and structure in protein tyrosine phosphatases.
Chem Sci, 13, 2022
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8XLQ
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7UNN
 | | Thiol-disulfide oxidoreductase TsdA from Corynebacterium diphtheriae | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Thioredoxin domain-containing protein | | Authors: | Osipiuk, J, Reardon-Robinson, M, Nguyen, M.T, Sanchez, B, Ton-That, H, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2022-04-11 | | Release date: | 2022-04-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | A cryptic oxidoreductase safeguards oxidative protein folding in Corynebacterium diphtheriae.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8PCK
 | | Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid and subsequent glycerol-boric acid-ester formation, 0 ms | | Descriptor: | BORATE ION, Beta-lactamase, SULFATE ION | | Authors: | Prester, A, Perbandt, M, Galchenkova, M, Oberthuer, D, Yefanov, O, Hinrichs, W, Rohde, H, Betzel, C. | | Deposit date: | 2023-06-11 | | Release date: | 2024-06-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Time-resolved crystallography of boric acid binding to the active site serine of the beta-lactamase CTX-M-14 and subsequent 1,2-diol esterification.
Commun Chem, 7, 2024
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7UNO
 | | Thiol-disulfide oxidoreductase TsdA, C129S mutant, from Corynebacterium diphtheriae | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, TRIETHYLENE GLYCOL, ... | | Authors: | Osipiuk, J, Reardon-Robinson, M, Nguyen, M.T, Sanchez, B, Ton-That, H, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2022-04-11 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Thiol-disulfide oxidoreductase in Corynebacterium diphtheriae
To Be Published
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9ESX
 | | CDK2-cyclin A in complex with FragLite 17 | | Descriptor: | 1-bromanyl-4-methylsulfonyl-benzene, Cyclin-A2, Cyclin-dependent kinase 2 | | Authors: | Hope, I, Martin, M.P, Waring, M.J, Noble, M.E.M, Endicott, J.A, Tatum, N.J. | | Deposit date: | 2024-03-26 | | Release date: | 2025-04-09 | | Last modified: | 2025-08-27 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Crystallographic fragment screening of CDK2-cyclin A: FragLites map sites of protein-protein interaction.
Structure, 2025
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5M2O
 | | R. flavefaciens' third ScaB cohesin in complex with a group 1 dockerin | | Descriptor: | CALCIUM ION, Group I Dockerin, Putative cellulosomal scaffoldin protein | | Authors: | Bule, P, Najmudin, S, Carvalho, A.L, Fontes, C.M.G.A. | | Deposit date: | 2016-10-13 | | Release date: | 2017-07-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Assembly of Ruminococcus flavefaciens cellulosome revealed by structures of two cohesin-dockerin complexes.
Sci Rep, 7, 2017
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8PCG
 | | Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 2000 ms | | Descriptor: | BORATE ION, Beta-lactamase, SULFATE ION | | Authors: | Prester, A, Perbandt, M, Galchenkova, M, Oberthuer, D, Yefanov, O, Hinrichs, W, Rohde, H, Betzel, C. | | Deposit date: | 2023-06-11 | | Release date: | 2024-06-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Time-resolved crystallography of boric acid binding to the active site serine of the beta-lactamase CTX-M-14 and subsequent 1,2-diol esterification.
Commun Chem, 7, 2024
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5IXW
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7AW5
 | | Crystal structure of OXA-48 beta-lactamase in the complex with the inhibitor ID3 | | Descriptor: | 4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, Beta-lactamase, CHLORIDE ION | | Authors: | Pochetti, G, Montanari, R, Capelli, D, Garofalo, B, Ombrato, R. | | Deposit date: | 2020-11-06 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of Novel Chemical Series of OXA-48 beta-Lactamase Inhibitors by High-Throughput Screening.
Pharmaceuticals, 14, 2021
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5IYN
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9LR7
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6B0K
 | | Crystal structure of Ps i-CgsB C78S in complex with k-carrapentaose | | Descriptor: | 1,2-ETHANEDIOL, 3,6-anhydro-D-galactose, 4-O-sulfo-beta-D-galactopyranose, ... | | Authors: | Hettle, A, Boraston, A.B. | | Deposit date: | 2017-09-14 | | Release date: | 2018-03-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The Molecular Basis of Polysaccharide Sulfatase Activity and a Nomenclature for Catalytic Subsites in this Class of Enzyme.
Structure, 26, 2018
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8PJF
 | | Human Leukocyte Antigen class II allotype DR1 presenting P11T->R modified influenza A virus haemagglutinin (HA)306-318 PKYVKQNTLKLAR | | Descriptor: | 1,2-ETHANEDIOL, HLA class II histocompatibility antigen, DR alpha chain, ... | | Authors: | MacLachlan, B.J, Wall, A, Greenshields-Watson, A.L, Cole, D.K, Rizkallah, P.J, Godkin, A.J. | | Deposit date: | 2023-06-23 | | Release date: | 2024-06-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | A targeted single mutation in influenza A virus universal epitope transforms immunogenicity and protective immunity via CD4 + T cell activation.
Cell Rep, 43, 2024
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8PC9
 | | Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 0 ms - native. | | Descriptor: | Beta-lactamase, SULFATE ION | | Authors: | Prester, A, Perbandt, M, Galchenkova, M, Oberthuer, D, Yefanov, O, Hinrichs, W, Rohde, H, Betzel, C. | | Deposit date: | 2023-06-11 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Time-resolved crystallography of boric acid binding to the active site serine of the beta-lactamase CTX-M-14 and subsequent 1,2-diol esterification.
Commun Chem, 7, 2024
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8BSQ
 | | Notum Inhibitor ARUK3006561 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-26 | | Release date: | 2022-12-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
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8PCB
 | | Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 80 ms | | Descriptor: | BORATE ION, Beta-lactamase, SULFATE ION | | Authors: | Prester, A, Perbandt, M, Galchenkova, M, Oberthuer, D, Yefanov, O, Hinrichs, W, Rohde, H, Betzel, C. | | Deposit date: | 2023-06-11 | | Release date: | 2024-06-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Time-resolved crystallography of boric acid binding to the active site serine of the beta-lactamase CTX-M-14 and subsequent 1,2-diol esterification.
Commun Chem, 7, 2024
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8PCC
 | | Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 100 ms | | Descriptor: | BORATE ION, Beta-lactamase, SULFATE ION | | Authors: | Prester, A, Perbandt, M, Galchenkova, M, Oberthuer, D, Yefanov, O, Hinrichs, W, Rohde, H, Betzel, C. | | Deposit date: | 2023-06-11 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Time-resolved crystallography of boric acid binding to the active site serine of the beta-lactamase CTX-M-14 and subsequent 1,2-diol esterification.
Commun Chem, 7, 2024
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8BSP
 | | Notum Inhibitor ARUK3006560 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2022-11-26 | | Release date: | 2022-12-14 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Eur.J.Med.Chem., 251, 2023
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9B3Z
 | | Rat TRPV2 E724A/D725A bound to probenecid and 2-APB | | Descriptor: | 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 2-aminoethyl diphenylborinate, 4-(dipropylsulfamoyl)benzoic acid, ... | | Authors: | Pumroy, R.A, Rocereta, J.A, Moiseenkova-Bell, V.Y. | | Deposit date: | 2024-03-20 | | Release date: | 2025-02-12 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural insights into TRPV2 modulation by probenecid.
Nat.Struct.Mol.Biol., 32, 2025
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9EIS
 | | Ethylene forming enzyme in complex with manganese and 2-oxoglutarate from Penicillium digitatum | | Descriptor: | 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, 2-oxoglutarate-dependent ethylene/succinate-forming enzyme, ... | | Authors: | Chatterjee, S, Rankin, J.A, Farrugia, M.A, Hu, J, Hausinger, R.P. | | Deposit date: | 2024-11-26 | | Release date: | 2025-04-02 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Biochemical, Structural, and Conformational Characterization of a Fungal Ethylene-Forming Enzyme.
Biochemistry, 64, 2025
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6XSX
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6XIH
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4R6O
 | | Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity. | | Descriptor: | 1,2-ETHANEDIOL, 4-METHYL-2H-CHROMEN-2-ONE, Agglutinin alpha 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 (1.6 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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5DHD
 | | Crystal structure of ChBD2 from Thermococcus kodakarensis KOD1 | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Chitinase, SULFATE ION | | Authors: | Hibi, M, Niwa, S, Takeda, K, Miki, K. | | Deposit date: | 2015-08-30 | | Release date: | 2016-02-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Crystal structures of chitin binding domains of chitinase from Thermococcus kodakarensis KOD1
Febs Lett., 590, 2016
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