9D7A
 
 | | OXA-58-NA-1-157 5 min complex | | Descriptor: | (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase | | Authors: | Smith, C.A, Maggiolo, A.O, Toth, M, Vakulenko, S.B. | | Deposit date: | 2024-08-16 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Decarboxylation of the Catalytic Lysine Residue by the C5 alpha-Methyl-Substituted Carbapenem NA-1-157 Leads to Potent Inhibition of the OXA-58 Carbapenemase.
Acs Infect Dis., 10, 2024
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8BB3
 | | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #1) | | Descriptor: | 1,2-ETHANEDIOL, Elongin-B, Elongin-C, ... | | Authors: | Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-10-12 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #1)
To Be Published
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6T8X
 | | Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide | | Descriptor: | (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide, CHLORIDE ION, ... | | Authors: | Beaumont, E.J, Barker, J. | | Deposit date: | 2019-10-25 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide
To Be Published
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6NNT
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8GXQ
 | | PIC-Mediator in complex with +1 nucleosome (T40N) in MH-binding state | | Descriptor: | CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7, ... | | Authors: | Chen, X, Wang, X, Liu, W, Ren, Y, Qu, X, Li, J, Yin, X, Xu, Y. | | Deposit date: | 2022-09-21 | | Release date: | 2022-11-02 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (5.04 Å) | | Cite: | Structures of +1 nucleosome-bound PIC-Mediator complex.
Science, 378, 2022
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8GXS
 | | PIC-Mediator in complex with +1 nucleosome (T40N) in H-binding state | | Descriptor: | CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7, ... | | Authors: | Chen, X, Wang, X, Liu, W, Ren, Y, Qu, X, Li, J, Yin, X. | | Deposit date: | 2022-09-21 | | Release date: | 2022-11-02 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (4.16 Å) | | Cite: | Structures of +1 nucleosome-bound PIC-Mediator complex.
Science, 378, 2022
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6SVP
 | | Crystal structure of human GFAT-1 in complex with Glucose-6-Phosphate, L-Glu, and UDP-GlcNAc | | Descriptor: | GLUCOSE-6-PHOSPHATE, GLUTAMIC ACID, Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1, ... | | Authors: | Ruegenberg, S, Horn, M, Pichlo, C, Allmeroth, K, Baumann, U, Denzel, M.S. | | Deposit date: | 2019-09-18 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.531 Å) | | Cite: | Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis.
Nat Commun, 11, 2020
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8R1T
 | | Pim1 in complex with 4-(4-aminophenethyl)benzoic acid and Pimtide | | Descriptor: | 4-(4-aminophenethyl)benzoic acid, GLYCEROL, Pimtide, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2023-11-02 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | What doesn't fit is made to fit: Pim-1 kinase adapts to the configuration of stilbene-based inhibitors.
Arch Pharm, 357, 2024
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8EET
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8R18
 | | Pim1 in complex with (E)-4-(4-hydroxystyryl)benzoic acid and Pimtide | | Descriptor: | (E)-4-(4-hydroxystyryl)benzoic acid, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2023-11-01 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | What doesn't fit is made to fit: Pim-1 kinase adapts to the configuration of stilbene-based inhibitors.
Arch Pharm, 357, 2024
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8E80
 | | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14 | | Descriptor: | 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2022-08-25 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease.
J.Med.Chem., 65, 2022
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8EEP
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9EGO
 | | Cannabinoid receptor 1-Gi complex with novel ligand | | Descriptor: | Cannabinoid receptor 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Tummino, T.A, Iliopoulos-Tsoutsouvas, C, Braz, J.M, O'Brien, E.S, Krishna Kumar, K, Makriyannis, M, Basbaum, A.I, Shoichet, B.K. | | Deposit date: | 2024-11-21 | | Release date: | 2025-04-30 | | Last modified: | 2025-09-10 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Virtual library docking for cannabinoid-1 receptor agonists with reduced side effects.
Nat Commun, 16, 2025
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6ZPU
 | | Crystal structure of Angiotensin-1 converting enzyme C-domain with inserted symmetry molecule C-terminus. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Cozier, G.E, Acharya, K.R. | | Deposit date: | 2020-07-09 | | Release date: | 2020-10-28 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Angiotensin-converting enzyme open for business: structural insights into the subdomain dynamics.
Febs J., 288, 2021
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5HHW
 | | Crystal structure of insulin receptor kinase domain in complex with cis-(R)-7-(3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-((tetrahydro-2H-pyran-2-yl)methoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine. | | Descriptor: | 1,2-ETHANEDIOL, 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine, Insulin receptor | | Authors: | Scheufler, C, Izaac, A, Stauffer, F. | | Deposit date: | 2016-01-11 | | Release date: | 2016-04-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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3P02
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9XIA
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8X62
 | | crystal structure of human Mcl-1 kinase domain in complex with RM1 | | Descriptor: | 1-[7-[1,5-dimethyl-3-(phenoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indol-2-yl]-2,2-bis(oxidanyl)ethanone, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Zhang, Z.M, Wang, L. | | Deposit date: | 2023-11-20 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (2.80339456 Å) | | Cite: | crystal structure of human Mcl-1 kinase domain in complex with RM1
To Be Published
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5VT1
 | | Crystal Structure of the Human CAMKK2B bound to a thiadiazinone benzamide inhibitor | | Descriptor: | 4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide, Calcium/calmodulin-dependent protein kinase kinase 2, MAGNESIUM ION | | Authors: | Counago, R.M, Asquith, C.R.M, Arruda, P, Edwards, A.M, Gileadi, O, Kalogirou, A.S, Koutentis, P.A, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-05-15 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1,2,6-Thiadiazinones as Novel Narrow Spectrum Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CaMKK2) Inhibitors.
Molecules, 23, 2018
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6X9S
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6VLF
 | | Crystal structure of mouse alpha 1,6-fucosyltransferase, FUT8 in its Apo-form | | Descriptor: | 1,2-ETHANEDIOL, Alpha-(1,6)-fucosyltransferase, SULFATE ION | | Authors: | Jarva, M.A, Dramicanin, M, Lingford, J.P, Mao, R, John, A, Goddard-Borger, E. | | Deposit date: | 2020-01-23 | | Release date: | 2020-02-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of substrate recognition and catalysis by fucosyltransferase 8.
J.Biol.Chem., 295, 2020
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9D2A
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8JM6
 | | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A/S333V/P340L from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (catalytic conformation) | | Descriptor: | (R)-mandelonitrile lyase, 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zheng, Y.-C, Li, F.-L, Yu, H.-L, Xu, J.-H. | | Deposit date: | 2023-06-04 | | Release date: | 2024-06-05 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A/S333V/P340L from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (catalytic conformation)
To Be Published
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6X9R
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8G3Y
 | | MBP-Mcl1 in complex with ligand 34 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Miller, B.R, Shaffer, P. | | Deposit date: | 2023-02-08 | | Release date: | 2023-05-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies.
J.Med.Chem., 66, 2023
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