1F3X
 
 | | S402P MUTANT OF RABBIT MUSCLE PYRUVATE KINASE | | Descriptor: | MANGANESE (II) ION, POTASSIUM ION, PYRUVATE KINASE, ... | | Authors: | Wooll, J.O, Friesen, R.H.E, White, M.A, Watowich, S.J, Fox, R.O, Lee, J.C, Czerwinski, E.W. | | Deposit date: | 2000-06-06 | | Release date: | 2001-10-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural and functional linkages between subunit interfaces in mammalian pyruvate kinase.
J.Mol.Biol., 312, 2001
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7A4R
 | | Structure of DYRK1A in complex with compound 1 | | Descriptor: | 2-amino-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A52
 | | Structure of DYRK1A in complex with compound 6 | | Descriptor: | 3-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A55
 | | Structure of DYRK1A in complex with compound 8 | | Descriptor: | 3-(1-methylpyrazol-4-yl)-1~{H}-pyrazole-5-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7NM0
 | | Crystal structure of Mycobacterium tuberculosis ArgB in complex with 1-(2,6-dihydroxyphenyl)ethan-1-one. | | Descriptor: | 1,2-ETHANEDIOL, 1-[2,6-bis(oxidanyl)phenyl]ethanone, Acetylglutamate kinase, ... | | Authors: | Mendes, V, Thomas, S.E, Cory-Wright, J, Blundell, T.L. | | Deposit date: | 2021-02-23 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.281 Å) | | Cite: | A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
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7A5N
 | | Structure of DYRK1A in complex with compound 34 | | Descriptor: | 5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-21 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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5XJS
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7A4W
 | | Structure of DYRK1A in complex with compound 3 | | Descriptor: | 6-(4-methoxyphenyl)pyrimidine-2,4-diamine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7NLW
 | | Crystal structure of Mycobacterium tuberculosis ArgB in complex with 2-(5-methoxy-1H-indol-3-yl)acetonitrile | | Descriptor: | 2-(5-methoxy-1~{H}-indol-3-yl)ethanenitrile, Acetylglutamate kinase, SULFATE ION | | Authors: | Mendes, V, Thomas, S.E, Cory-Wright, J, Blundell, T.L. | | Deposit date: | 2021-02-22 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
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7A5B
 | | Structure of DYRK1A in complex with complex 10 | | Descriptor: | 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A5D
 | | Structure of DYRK1A in complex with compound 16 | | Descriptor: | 4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-21 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7NLF
 | | Crystal structure of Mycobacterium tuberculosis ArgB in apo form. | | Descriptor: | 1,2-ETHANEDIOL, Acetylglutamate kinase, SULFATE ION | | Authors: | Mendes, V, Thomas, S.E, Cory-Wright, J, Blundell, T.L. | | Deposit date: | 2021-02-22 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
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7NLU
 | | Crystal structure of Mycobacterium tuberculosis ArgB in complex with 1-(1H-indol-3-yl)ethan-1-one | | Descriptor: | 1-(1~{H}-indol-3-yl)ethanone, Acetylglutamate kinase, SULFATE ION | | Authors: | Mendes, V, Thomas, S.E, Cory-Wright, J, Blundell, T.L. | | Deposit date: | 2021-02-22 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.235 Å) | | Cite: | A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
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8P2Z
 | | Structure of human SIT1 bound to L-pipecolate (focussed map / refinement) | | Descriptor: | (2S)-piperidine-2-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Li, H.Z, Pike, A.C.W, Chi, G, Hansen, J.S, Lee, S.G, Rodstrom, K.E.J, Bushell, S.R, Speedman, D, Evans, A, Wang, D, He, D, Shrestha, L, Nasrallah, C, Chalk, R, Moreira, T, MacLean, E.M, Marsden, B, Bountra, C, Burgess-Brown, N.A, Dafforn, T.R, Carpenter, E.P, Sauer, D.B. | | Deposit date: | 2023-05-16 | | Release date: | 2024-06-12 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structure and function of the SIT1 proline transporter in complex with the COVID-19 receptor ACE2.
Nat Commun, 15, 2024
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7RWF
 | | Crystal structure of CDK2 in complex with TW8672 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-08-19 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
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4XNN
 | | Crystal Structure of a GH7 Family Cellobiohydrolase from Daphnia pulex | | Descriptor: | Cellobiohydrolase CHBI, GLYCEROL | | Authors: | Ebrahim, A, Hobdey, S.E, Podkaminer, K, Taylor II, L.E, Beckham, G.T, Decker, S.R, Himmel, M.E, Cragg, S.M, McGeehan, J.E. | | Deposit date: | 2015-01-15 | | Release date: | 2016-01-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Characterization of a GH7 Family Cellobiohydrolase from Daphnia pulex
To Be Published
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6S4P
 | | The crystal structure of glycogen phosphorylase in complex with 13 | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2019-06-28 | | Release date: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design.
Bioorg.Med.Chem., 28, 2020
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6PB0
 | | Cryo-EM structure of Urocortin 1-bound Corticotropin-releasing factor 1 receptor in complex with Gs protein and Nb35 | | Descriptor: | CHOLESTEROL, Corticotropin-releasing factor receptor 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Ma, S, Shen, Q, Zhao, L.-H, Mao, C, Zhou, X.E, Shen, D.-D, de Waal, P.W, Bi, P, Li, C, Jiang, Y, Wang, M.-W, Sexton, P.M, Wootten, D, Melcher, K, Zhang, Y, Xu, H.E. | | Deposit date: | 2019-06-12 | | Release date: | 2020-02-12 | | Last modified: | 2020-02-19 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Molecular Basis for Hormone Recognition and Activation of Corticotropin-Releasing Factor Receptors.
Mol.Cell, 77, 2020
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7NIN
 | | X-ray crystal structure of LsAA9A - CinnamtanninB1 soak | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, Auxiliary activity 9, ... | | Authors: | Frandsen, K.E.H, Tokin, R, Skov, L, Johansen, K.S, Lo Leggio, L. | | Deposit date: | 2021-02-12 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Inhibition of lytic polysaccharide monooxygenase by natural plant extracts.
New Phytol., 232, 2021
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7NIM
 | | X-ray crystal structure of LsAA9A - cinnamon extract soak | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, Auxiliary activity 9, ... | | Authors: | Frandsen, K.E.H, Tokin, R, Skov, L, Johansen, K.S, Lo Leggio, L. | | Deposit date: | 2021-02-12 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Inhibition of lytic polysaccharide monooxygenase by natural plant extracts.
New Phytol., 232, 2021
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5MHQ
 | | CCT068127 in complex with CDK2 | | Descriptor: | (2~{R},3~{S})-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol, Cyclin-dependent kinase 2 | | Authors: | Whittaker, S.R, Barlow, C, Martin, M.P, Mancusi, C, Wagner, S, Barrie, E, te Poele, R, Sharp, S, Brown, N, Wilson, S, Clarke, P, Walton, M.I, MacDonald, E, Blagg, J, Noble, M.E.M, Garrett, M.D, Workman, P. | | Deposit date: | 2016-11-25 | | Release date: | 2017-12-20 | | Last modified: | 2018-03-14 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Molecular profiling and combinatorial activity of CCT068127: a potent CDK2 and CDK9 inhibitor.
Mol Oncol, 12, 2018
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6U08
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6PBF
 | | ZINC9155420-bound TRPV5 in nanodiscs | | Descriptor: | (1S)-1-(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl [(2S)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate, Transient receptor potential cation channel subfamily V member 5 | | Authors: | Hughes, T.E.T, Rosario, J.S.D, Kapoor, A, Yazici, A.T, Fluck, E.C, Filizola, M, Rohacs, T, Moiseenkova-Bell, V.Y. | | Deposit date: | 2019-06-13 | | Release date: | 2019-11-06 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Structure-based characterization of novel TRPV5 inhibitors.
Elife, 8, 2019
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7A03
 | | The Structure of CHT | | Descriptor: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Fernandes, G, Machado, E, Pereira, M, Brear, P, Lemos, E. | | Deposit date: | 2020-08-06 | | Release date: | 2021-08-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Exploring the genome of Chitinophaga (CB10) for metalocarboxipeptidase activity
To Be Published
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6PBE
 | | ZINC17988990-bound TRPV5 in nanodiscs | | Descriptor: | (4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate, Transient receptor potential cation channel subfamily V member 5 | | Authors: | Hughes, T.E.T, Rosario, J.S.D, Kapoor, A, Yazici, A.T, Fluck, E.C, Filizola, M, Rohacs, T, Moiseenkova-Bell, V.Y. | | Deposit date: | 2019-06-13 | | Release date: | 2019-11-06 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.78 Å) | | Cite: | Structure-based characterization of novel TRPV5 inhibitors.
Elife, 8, 2019
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