9NYO
 
 | | Clostridium acetobutylicum alcohol dehydrogenase bound to NADP+, disordered nicotinamide | | Descriptor: | 1,2-ETHANEDIOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Oxidoreductase | | Authors: | Madzelan, P, Wilson, M.A. | | Deposit date: | 2025-03-28 | | Release date: | 2025-07-02 | | Last modified: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Is a Malleable Active Site Loop the Key to High Substrate Promiscuity? Hybrid, Biocatalytic Route to Structurally Diverse Taxoid Side Chains with Remarkable Dual Stereocontrol.
Angew.Chem.Int.Ed.Engl., 64, 2025
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5VTA
 | | Co-Crystal Structure of DPPIV with a Chemibody Inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl}-N-(22-oxo-3,6,9,12,15,18-hexaoxa-21-azatricosan-1-yl)acetamide, ... | | Authors: | Wang, Z, Johnstone, S, Cheng, A. | | Deposit date: | 2017-05-16 | | Release date: | 2018-05-09 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-guided Discovery of Dual-recognition Chemibodies.
Sci Rep, 8, 2018
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9RM4
 | | Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015373 | | Descriptor: | SODIUM ION, Serine protease subunit NS2B,Serine protease NS3, ~{N}-[3-chloranyl-5-[(2-methyl-1-oxidanyl-propan-2-yl)carbamoyl]phenyl]-5-[(dimethylamino)methyl]-1~{H}-pyrrole-2-carboxamide | | Authors: | Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Lee, A, Kenton, N, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Fearon, D, von Delft, F. | | Deposit date: | 2025-06-17 | | Release date: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015373
To Be Published
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9NIM
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9QVL
 | | Crystal structure of the CtaG_C11A variant from Ruminiclostridium cellulolyticum (P2(1)2(1)2(1)-small) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Butirosin biosynthesis protein H N-terminal domain-containing protein, IMIDAZOLE, ... | | Authors: | Gude, F, Bohne, A, Dell, M, Franke, J, Dunbar, K.L, Groll, M, Hertweck, C. | | Deposit date: | 2025-04-11 | | Release date: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Distal peptide elongation by a protease-like ligase and two distinct carrier proteins
Chem, 2025
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6UZR
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6XTW
 | | HumRadA33F in complex with peptidic inhibitor 6 | | Descriptor: | DNA repair and recombination protein RadA, SULFATE ION, ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide | | Authors: | Fischer, G, Marsh, M.E, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | | Deposit date: | 2020-01-16 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.31 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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5IF7
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8VA3
 | | Crystal structure of CapGH3b enzyme retrieved from capybara gut metagenome | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Martins, M.P, Morais, M.A.B, Chinaglia, M, Mandelli, F, Lima, E.A, Murakami, M.T. | | Deposit date: | 2023-12-11 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A functionally augmented carbohydrate utilization locus from herbivore gut microbiota fueled by dietary beta-glucans.
NPJ Biofilms Microbiomes, 10, 2024
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5IIS
 | | Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl-amide scaffold | | Descriptor: | 3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide, DI(HYDROXYETHYL)ETHER, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C, Bussiere, D, Burger, M. | | Deposit date: | 2016-03-01 | | Release date: | 2016-04-06 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl carboxamide scaffold.
Bioorg.Med.Chem.Lett., 26, 2016
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7PSF
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9P4S
 | | HmuS heme dechelatase: disordered domain 1, heme free. | | Descriptor: | HmuS heme dechelatase, SODIUM ION | | Authors: | Gauvin, C.C, Nath, A.K, Rodrigues da Silva, R, Akpoto, E, Dubois, J.L, Lawrence, C.M. | | Deposit date: | 2025-06-17 | | Release date: | 2025-09-24 | | Method: | ELECTRON MICROSCOPY (2.55 Å) | | Cite: | HmuS Heme Dechelatase: Disordered Domain 1, Heme Free
To Be Published
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9Q4D
 | | A DARPin fused to the double trigger 1TEL variant crystallization chaperone via a direct helical fusion | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, POTASSIUM ION, ... | | Authors: | Averret, J.C, Bradford, M.J, Wilson, E.W, Averret, B.J, Anderson, E, Doukov, T, Moody, J.D. | | Deposit date: | 2025-08-20 | | Release date: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (1.302 Å) | | Cite: | Opening Doors in Protein Crystallization: TELSAM Fusions with Two pH Triggers
To Be Published
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6CY1
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8TS5
 | | Structure of the apo FabS1C_C1 | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | | Authors: | Singer, A.U, Bruce, H.A, Blazer, L.L, Adams, J.J, Sicheri, F, Sidhu, S.S. | | Deposit date: | 2023-08-10 | | Release date: | 2023-11-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Engineered antigen-binding fragments for enhanced crystallization of antibody:antigen complexes.
Protein Sci., 33, 2024
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7T8R
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5W5O
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8BL0
 | | Human Sirt6 in complex with the inhibitor S6023 and ADP-ribose | | Descriptor: | 3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | You, W, Steegborn, C. | | Deposit date: | 2022-11-09 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
To Be Published
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9FF7
 | | Structure of the BMOE-crosslinked transcription termination factor Rho in the presence of ppGpp; S84C/M405C double mutant | | Descriptor: | 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione), MAGNESIUM ION, Transcription termination factor Rho | | Authors: | Said, N, Hilal, T, Wahl, M.C. | | Deposit date: | 2024-05-22 | | Release date: | 2025-04-09 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Nucleotide-induced hyper-oligomerization inactivates transcription termination factor rho.
Nat Commun, 16, 2025
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6PI6
 | | The evolving story of AtzT, a periplasmic binding protein | | Descriptor: | 4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol, Atrazine periplasmic binding protein, DIMETHYL SULFOXIDE | | Authors: | Peat, T.S, Newman, J, Scott, C, Esquirol, L, Dennis, M, Nebl, T. | | Deposit date: | 2019-06-26 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The evolving story of AtzT, a periplasmic binding protein.
Acta Crystallogr D Struct Biol, 75, 2019
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8BL1
 | | Human Sirt6 in complex with the inhibitor S6039 and ADP-ribose | | Descriptor: | 2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | You, W, Steegborn, C. | | Deposit date: | 2022-11-09 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
To Be Published
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5IS5
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8BQ7
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7A50
 | | Crystal structure of the APH coiled-coil in complex with nanobody Nb26 | | Descriptor: | 1,2-ETHANEDIOL, Coiled-coil APH, Nanobody Nb26 | | Authors: | Hadzi, S. | | Deposit date: | 2020-08-20 | | Release date: | 2021-05-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | A nanobody toolbox targeting dimeric coiled-coil modules for functionalization of designed protein origami structures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6LWG
 | | Crystal structure of human NEIL1(P2G, E3Q, R242) bound to duplex DNA containing guanidinohydantoin (Gh) | | Descriptor: | DNA (5'-D(*CP*GP*TP*CP*CP*AP*(DGH)P*GP*TP*CP*TP*AP*C)-3'), DNA (5'-D(*TP*AP*GP*AP*CP*CP*TP*GP*GP*AP*CP*GP*G)-3'), Endonuclease 8-like 1, ... | | Authors: | Liu, M.H, Zhang, J, Zhu, C.X, Zhang, X.X, Gao, Y.Q, Yi, C.Q. | | Deposit date: | 2020-02-07 | | Release date: | 2021-06-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | DNA repair glycosylase hNEIL1 triages damaged bases via competing interaction modes.
Nat Commun, 12, 2021
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