5NC6
 
 | | Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with (E)-N-hydroxy-3-(naphthalen-1-yl)prop-2-enamide | | Descriptor: | 1,2-ETHANEDIOL, 3-naphthalen-1-yl-~{N}-oxidanyl-propanamide, ACETATE ION, ... | | Authors: | Giastas, P, Andreou, A, Balomenou, S, Bouriotis, V, Eliopoulos, E.E. | | Deposit date: | 2017-03-03 | | Release date: | 2018-02-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors.
Biochemistry, 57, 2018
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9FU9
 | | Wobbly CODH/ACS in the methylated state | | Descriptor: | CO-methylating acetyl-CoA synthase, Carbon monoxide dehydrogenase, Fe(3)-Ni(1)-S(4) cluster, ... | | Authors: | Ruickoldt, J, Wendler, P, Dobbek, H. | | Deposit date: | 2024-06-26 | | Release date: | 2025-07-09 | | Last modified: | 2025-09-17 | | Method: | ELECTRON MICROSCOPY (2.24 Å) | | Cite: | Ligand binding to a Ni-Fe cluster orchestrates conformational changes of the CO-dehydrogenase-acetyl-CoA synthase complex.
Nat Catal, 8, 2025
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9FU7
 | | Wobbly CODH/ACS in the reduced state | | Descriptor: | CO-methylating acetyl-CoA synthase, Carbon monoxide dehydrogenase, Fe(3)-Ni(1)-S(4) cluster, ... | | Authors: | Ruickoldt, J, Wendler, P, Dobbek, H. | | Deposit date: | 2024-06-26 | | Release date: | 2025-07-09 | | Last modified: | 2025-09-17 | | Method: | ELECTRON MICROSCOPY (2.04 Å) | | Cite: | Ligand binding to a Ni-Fe cluster orchestrates conformational changes of the CO-dehydrogenase-acetyl-CoA synthase complex.
Nat Catal, 8, 2025
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5FGC
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9FU4
 | | Wobbly CODH/ACS in the as isolated state | | Descriptor: | CO-methylating acetyl-CoA synthase, Carbon monoxide dehydrogenase, Fe(3)-Ni(1)-S(4) cluster, ... | | Authors: | Ruickoldt, J, Wendler, P, Dobbek, H. | | Deposit date: | 2024-06-26 | | Release date: | 2025-07-09 | | Last modified: | 2025-09-17 | | Method: | ELECTRON MICROSCOPY (1.9 Å) | | Cite: | Ligand binding to a Ni-Fe cluster orchestrates conformational changes of the CO-dehydrogenase-acetyl-CoA synthase complex.
Nat Catal, 8, 2025
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9FUB
 | | Wobbly CODH/ACS in the carbonylated state | | Descriptor: | CO-methylating acetyl-CoA synthase, Carbon monoxide dehydrogenase, Fe(3)-Ni(1)-S(4) cluster, ... | | Authors: | Ruickoldt, J, Wendler, P, Dobbek, H. | | Deposit date: | 2024-06-26 | | Release date: | 2025-07-09 | | Last modified: | 2025-09-17 | | Method: | ELECTRON MICROSCOPY (1.98 Å) | | Cite: | Ligand binding to a Ni-Fe cluster orchestrates conformational changes of the CO-dehydrogenase-acetyl-CoA synthase complex.
Nat Catal, 8, 2025
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8U0Q
 | | Co-crystal structure of optimized analog TDI-13537 provided new insights into the potency determinants of the sulfonamide inhibitor series | | Descriptor: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Dementiev, A.A, Michino, M, Vendome, J, Ginn, J, Bryk, R, Olland, A. | | Deposit date: | 2023-08-29 | | Release date: | 2024-01-03 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors.
Acs Bio Med Chem Au, 3, 2023
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7N2X
 | | The crystal structure of an FMN-dependent NADH:quinone oxidoreductase, AzoR from Escherichia coli | | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-AMINO-ACRYLIC ACID, ... | | Authors: | Arcinas, A.J, Fedorov, E, Kelly, L, Almo, S.C, Ghosh, A. | | Deposit date: | 2021-05-30 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Uncovering a novel mechanism of enzyme activation in multimeric azoreductases
To Be Published
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9FUA
 | | Wobbly CODH/ACS in the acetlyated state | | Descriptor: | CO-methylating acetyl-CoA synthase, Carbon monoxide dehydrogenase, Fe(3)-Ni(1)-S(4) cluster, ... | | Authors: | Ruickoldt, J, Wendler, P, Dobbek, H. | | Deposit date: | 2024-06-26 | | Release date: | 2025-07-09 | | Last modified: | 2025-09-17 | | Method: | ELECTRON MICROSCOPY (2.04 Å) | | Cite: | Ligand binding to a Ni-Fe cluster orchestrates conformational changes of the CO-dehydrogenase-acetyl-CoA synthase complex.
Nat Catal, 8, 2025
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9FUC
 | | Wobbly CODH/ACS in the presence of CoA | | Descriptor: | CO-methylating acetyl-CoA synthase, Carbon monoxide dehydrogenase, Fe(3)-Ni(1)-S(4) cluster, ... | | Authors: | Ruickoldt, J, Wendler, P, Dobbek, H. | | Deposit date: | 2024-06-26 | | Release date: | 2025-07-09 | | Last modified: | 2025-09-17 | | Method: | ELECTRON MICROSCOPY (2.06 Å) | | Cite: | Ligand binding to a Ni-Fe cluster orchestrates conformational changes of the CO-dehydrogenase-acetyl-CoA synthase complex.
Nat Catal, 8, 2025
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8RTM
 | | Af Aio C65F-C80G bound to Sb oxyanion | | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Engrola, F, Romao, M.J, Correia, M, Santos-Silva, T. | | Deposit date: | 2024-01-26 | | Release date: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Alcaligenes faecalis arsenite oxidase C65G-C80G with antimony
To Be Published
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6WV1
 | | Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GB and HI-6 | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-05 | | Release date: | 2021-02-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.372 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
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9KRY
 | | Crystal structure Of MerTK kinase domain in complex With compound 1 | | Descriptor: | Tyrosine-protein kinase Mer, ~{N}-[4-[5-(3-aminophenyl)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxidanylidene-pyrazole-4-carboxamide | | Authors: | Peng, Y.H, Lee, L.C, Hsueh, C.C, Wu, S.Y. | | Deposit date: | 2024-11-29 | | Release date: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-Based Design of Potent and Selective MerTK Inhibitors by Modulating the Conformation of alpha C Helix.
J.Med.Chem., 68, 2025
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9KXP
 | | Crystal structure of the PIN1 and fragment 33 complex. | | Descriptor: | (2,4-dimethyl-1,3-thiazol-5-yl)methanol, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, ... | | Authors: | Xiao, Q.J, Wu, T.T, Shu, H.L, Qin, W.M. | | Deposit date: | 2024-12-07 | | Release date: | 2025-10-08 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Uncovering druggable hotspots on Pin1 via X-ray crystallographic fragment screening.
Eur.J.Med.Chem., 299, 2025
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9KX7
 | | Crystal structure of the PIN1 and fragment 34 complex. | | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, SULFATE ION, ... | | Authors: | Xiao, Q.J, Wu, T.T, Shu, H.L, Qin, W.M. | | Deposit date: | 2024-12-06 | | Release date: | 2025-10-08 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Uncovering druggable hotspots on Pin1 via X-ray crystallographic fragment screening.
Eur.J.Med.Chem., 299, 2025
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9KXO
 | | Crystal structure of the PIN1 and fragment 21 complex. | | Descriptor: | 2-[methyl(pyridin-2-yl)amino]ethan-1-ol, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, ... | | Authors: | Xiao, Q.J, Wu, T.T, Shu, H.L, Qin, W.M. | | Deposit date: | 2024-12-07 | | Release date: | 2025-10-08 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Uncovering druggable hotspots on Pin1 via X-ray crystallographic fragment screening.
Eur.J.Med.Chem., 299, 2025
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9KXD
 | | Crystal structure of the PIN1 and fragment 37 complex. | | Descriptor: | 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, CHLORIDE ION, ... | | Authors: | Xiao, Q.J, Wu, T.T, Shu, H.L, Qin, W.M. | | Deposit date: | 2024-12-06 | | Release date: | 2025-10-08 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Uncovering druggable hotspots on Pin1 via X-ray crystallographic fragment screening.
Eur.J.Med.Chem., 299, 2025
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7RGO
 | | DfrA5 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228) | | Descriptor: | 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide, Dihydrofolate reductase type 5, GLYCEROL, ... | | Authors: | Lombardo, M.N, Wright, D.L. | | Deposit date: | 2021-07-15 | | Release date: | 2022-05-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
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8OTN
 | | structure of InhA from mycobacterium tuberculosis in complex with inhibitor 7-((1-(3-Hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methoxy)-4-methyl-2H-chromen-2-one | | Descriptor: | 4-methyl-7-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methoxy]chromen-2-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Chebaiki, M, Maveyraud, L, Tamhaev, R, Lherbet, C, Mourey, L. | | Deposit date: | 2023-04-21 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA.
Eur.J.Med.Chem., 259, 2023
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6H2Y
 | | human Fab 1E6 bound to fHbp variant 3 from Neisseria meningitidis serogroup B | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Veggi, D, Bianchi, F, Cozzi, R, Malito, E, Bottomley, M.J. | | Deposit date: | 2018-07-17 | | Release date: | 2019-08-14 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Cocrystal structure of meningococcal factor H binding protein variant 3 reveals a new crossprotective epitope recognized by human mAb 1E6.
Faseb J., 33, 2019
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6B8W
 | | 1.9 Angstrom Resolution Crystal Structure of Cupin_2 Domain (pfam 07883) of XRE Family Transcriptional Regulator from Enterobacter cloacae. | | Descriptor: | MANGANESE (II) ION, THIOCYANATE ION, XRE family transcriptional regulator | | Authors: | Minasov, G, Wawrzak, Z, Skarina, T, McChesney, C, Grimshaw, S, Sandoval, J, Satchell, K.J.F, Savchenko, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-10-09 | | Release date: | 2017-10-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1.9 Angstrom Resolution Crystal Structure of Cupin_2 Domain (pfam 07883) of XRE Family Transcriptional Regulator from Enterobacter cloacae.
To Be Published
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5NK3
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1l | | Descriptor: | 1,2-ETHANEDIOL, Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide | | Authors: | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | Deposit date: | 2017-03-31 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.586 Å) | | Cite: | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
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5HYT
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8PEJ
 | | CjGH35 with a Galactosidase Activity-Based Probe | | Descriptor: | (1~{S},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, ACETATE ION, Beta-galactosidase, ... | | Authors: | Offen, W.A, Davies, G.J. | | Deposit date: | 2023-06-14 | | Release date: | 2023-10-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The development of a broad-spectrum retaining beta-exo-galactosidase activity-based probe.
Org.Biomol.Chem., 21, 2023
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6HOK
 | | Structure of Beclin1 LIR (S96E) motif bound to GABARAP | | Descriptor: | 1,2-ETHANEDIOL, Beclin-1,Gamma-aminobutyric acid receptor-associated protein | | Authors: | Mouilleron, S, Birgisdottir, A.B, Bhujbal, Z, Wirth, M, Sjottem, E, Evjen, G, Zhang, W, Lee, R, O'Reilly, N, Tooze, S, Lamark, T, Johansen, T. | | Deposit date: | 2018-09-17 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Members of the autophagy class III phosphatidylinositol 3-kinase complex I interact with GABARAP and GABARAPL1 via LIR motifs.
Autophagy, 15, 2019
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