6MKZ
 
 | | Crystal structure of murine 4-1BB/4-1BBL complex | | Descriptor: | Tumor necrosis factor ligand superfamily member 9, Tumor necrosis factor receptor superfamily member 9, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Bitra, A, Zajonc, D.M, Doukov, T. | | Deposit date: | 2018-09-26 | | Release date: | 2018-12-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal structure of the m4-1BB/4-1BBL complex reveals an unusual dimeric ligand that undergoes structural changes upon 4-1BB receptor binding.
J. Biol. Chem., 294, 2019
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7P2J
 | | Dimethylated fusion protein of RSL and trimeric coiled coil (4dzn) in complex with cucurbit[7]uril, H3 sheet assembly | | Descriptor: | Fucose-binding lectin protein, SODIUM ION, beta-D-mannopyranose, ... | | Authors: | Ramberg, K, Engilberge, S, Crowley, P.B. | | Deposit date: | 2021-07-06 | | Release date: | 2021-09-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Segregated Protein-Cucurbit[7]uril Crystalline Architectures via Modulatory Peptide Tectons.
Chemistry, 27, 2021
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7ONS
 | | PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) | | Descriptor: | 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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6AYK
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7WEU
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6MMC
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6PFL
 | | Crystal structure of Human HUWE1 WWE domain in complex with ADPR | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, E3 ubiquitin-protein ligase HUWE1, UNKNOWN ATOM OR ION | | Authors: | Halabelian, L, Zeng, H, Dong, A, Loppnau, P, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-06-21 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of Human HUWE1 WWE domain in complex with ADPR
to be published
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8PO3
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7U9C
 | | Crystal Structure of the wild type Escherichia coli Pyridoxal 5'-phosphate homeostasis protein (YGGS) | | Descriptor: | PHOSPHATE ION, PYRIDOXAL-5'-PHOSPHATE, Pyridoxal phosphate homeostasis protein | | Authors: | Donkor, A.K, Ghatge, M.S, Safo, M.K, Musayev, F.N. | | Deposit date: | 2022-03-10 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Characterization of the Escherichia coli pyridoxal 5'-phosphate homeostasis protein (YggS): Role of lysine residues in PLP binding and protein stability.
Protein Sci., 31, 2022
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8D9C
 | | Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with fluorinated inhibitor 10 | | Descriptor: | 2,3,4,5,6-pentafluoro-N-hydroxybenzamide, Hdac6 protein, POTASSIUM ION, ... | | Authors: | Watson, P.R, Christianson, D.W. | | Deposit date: | 2022-06-09 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Aromatic Ring Fluorination Patterns Modulate Inhibitory Potency of Fluorophenylhydroxamates Complexed with Histone Deacetylase 6.
Biochemistry, 61, 2022
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6B1S
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5ACB
 | | Crystal Structure of the Human Cdk12-Cyclink Complex | | Descriptor: | CYCLIN-DEPENDENT KINASE 12, CYCLIN-K, N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide | | Authors: | Dixon Clarke, S.E, Elkins, J.M, Pike, A.C.W, Mackenzie, A, Goubin, S, Strain-Damerell, C, Mahajan, P, Tallant, C, Chalk, R, Wiggers, H, Kopec, J, Fitzpatrick, F, Burgess-Brown, N, Carpenter, E.P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2015-08-14 | | Release date: | 2016-06-15 | | Last modified: | 2016-10-05 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Covalent Targeting of Remote Cysteine Residues to Develop Cdk12 and Cdk13 Inhibitors.
Nat.Chem.Biol., 12, 2016
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6B1U
 | | Structure of full-length human AMPK (a2b1g1) in complex with a small molecule activator SC4 | | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-2, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ... | | Authors: | Ngoei, K.R.W, Langendorf, C.G, Ling, N.X.Y, Hoque, A, Johnson, S, Camerino, M.C, Walker, S.R, Bozikis, Y.E, Dite, T.A, Ovens, A.J, Smiles, W.J, Jacobs, R, Huang, H, Parker, M.W, Scott, J.W, Rider, M.H, Kemp, B.E, Foitzik, R.C, Baell, J.B, Oakhill, J.S. | | Deposit date: | 2017-09-19 | | Release date: | 2018-04-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Structural Determinants for Small-Molecule Activation of Skeletal Muscle AMPK alpha 2 beta 2 gamma 1 by the Glucose Importagog SC4.
Cell Chem Biol, 25, 2018
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6PG5
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5A7V
 | | The GH130 family of mannoside phosphorylases contains glycoside hydrolases that target beta-1,2 mannosidic linkages in Candida mannan | | Descriptor: | PUTATIVE GLYCOSIDASE PH117-RELATED, SULFATE ION, alpha-D-mannopyranose, ... | | Authors: | Cuskin, F, Basle, A, Day, A.M, Ladeveze, S, Potocki-Veronese, G, Davies, G.J, Gilbert, H.J, Lowe, E. | | Deposit date: | 2015-07-10 | | Release date: | 2015-08-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | The Gh130 Family of Mannoside Phosphorylases Contains Glycoside Hydrolases that Target Beta-1,2 Mannosidic Linkages in Candida Mannan
J.Biol.Chem., 290, 2015
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6B2A
 | | Crystal structure of fluoride channel Fluc Ec2 F80M Mutant | | Descriptor: | DECYL-BETA-D-MALTOPYRANOSIDE, FLUORIDE ION, Fluoride ion transporter CrcB, ... | | Authors: | Last, N.B, Sun, S, Pham, M.C, Miller, C. | | Deposit date: | 2017-09-19 | | Release date: | 2017-10-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Molecular determinants of permeation in a fluoride-specific ion channel.
Elife, 6, 2017
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7OLS
 | | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group | | Descriptor: | 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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7WDE
 | | Crystal structure of the P450 BM3 heme domain mutant F87L in complex with N-imidazolyl-hexanoyl-L-phenylalanine, styrene and hydroxylamine | | Descriptor: | (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... | | Authors: | Jiang, Y, Dong, S, Feng, Y, Cong, Z. | | Deposit date: | 2021-12-21 | | Release date: | 2022-12-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine
To Be Published
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8DGL
 | | Crystal Structure of the RdfS Excisionase | | Descriptor: | CHLORIDE ION, GLYCEROL, Recombination Directionality Factor RdfS | | Authors: | Verdonk, C.J, Ramsay, J.P, Marshall, A.C, Bond, C.S. | | Deposit date: | 2022-06-24 | | Release date: | 2022-10-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystallographic and X-ray scattering study of RdfS, a recombination directionality factor from an integrative and conjugative element.
Acta Crystallogr D Struct Biol, 78, 2022
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6PGB
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6B2M
 | | LarE, a sulfur transferase involved in synthesis of the cofactor for lactate racemase in complex with coenzyme A | | Descriptor: | ATP-utilizing enzyme of the PP-loopsuperfamily, COENZYME A, PHOSPHATE ION | | Authors: | Fellner, M, Hausinger, R.P, Hu, J. | | Deposit date: | 2017-09-20 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.088 Å) | | Cite: | Analysis of the Active Site Cysteine Residue of the Sacrificial Sulfur Insertase LarE from Lactobacillus plantarum.
Biochemistry, 57, 2018
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7U9H
 | | Crystal Structure of Escherichia coli apo Pyridoxal 5'-phosphate homeostasis protein (YGGS) | | Descriptor: | Pyridoxal phosphate homeostasis protein, SULFATE ION | | Authors: | Donkor, A.K, Ghatge, M.S, Musayev, F.N, Safo, M.K. | | Deposit date: | 2022-03-10 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Characterization of the Escherichia coli pyridoxal 5'-phosphate homeostasis protein (YggS): Role of lysine residues in PLP binding and protein stability.
Protein Sci., 31, 2022
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8PO1
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6P82
 | | Structure of P. aeruginosa ATCC27853 CdnD, Apo form 1 | | Descriptor: | Nucleotidyltransferase, SULFATE ION | | Authors: | Ye, Q, Corbett, K.D. | | Deposit date: | 2019-06-06 | | Release date: | 2019-12-25 | | Last modified: | 2020-03-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | HORMA Domain Proteins and a Trip13-like ATPase Regulate Bacterial cGAS-like Enzymes to Mediate Bacteriophage Immunity.
Mol.Cell, 77, 2020
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7OLV
 | | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group | | Descriptor: | 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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