7U2U
 
 | | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID | | Descriptor: | (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid, Integrase, SULFATE ION | | Authors: | Khan, J.A, lewis, H, Kish, K. | | Deposit date: | 2022-02-24 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.839 Å) | | Cite: | Scaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors.
Bioorg.Med.Chem., 67, 2022
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7TRB
 | | CRYSTAL STRUCTURE OF FARNESOID X-ACTIVATED RECEPTOR COMPLEXED WITH COMPOUND-32 AKA (1S,3S)-N-({4-[5-(2-FLUOROPR OPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]BICYCLO[2.2.2]OCTAN-1-YL}M ETHYL)-3-HYDROXY-N-[4'-(2-HYDROXYPROPAN-2-YL)-[1,1'-BIPHEN YL]-3-YL]-3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXAMIDE | | Descriptor: | (1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide, Bile acid receptor, co-activator | | Authors: | Khan, J.A, Ruzanov, M. | | Deposit date: | 2022-01-28 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of BMS-986339, a Pharmacologically Differentiated Farnesoid X Receptor Agonist for the Treatment of Nonalcoholic Steatohepatitis.
J.Med.Chem., 65, 2022
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1Z71
 | | thrombin and P2 pyridine N-oxide inhibitor complex structure | | Descriptor: | Hirudin IIIB', L17, thrombin | | Authors: | Nantermet, P.G, Burgey, C.S, Robinson, K.A, Pellicore, J.M, Newton, C.L, Deng, J.Z, Lyle, T.A, Selnick, H.G, Lewis, S.D, Lucas, B.J, Krueger, J.A, Miller-Stein, C, White, R.B, Wong, B, McMasters, D.R, Wallace, A.A, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P. | | Deposit date: | 2005-03-23 | | Release date: | 2005-05-17 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | P(2) pyridine N-oxide thrombin inhibitors: a novel peptidomimetic scaffold
BIOORG.MED.CHEM.LETT., 15, 2005
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7ULW
 | | CryoEM structure of human LACTB filament | | Descriptor: | Serine beta-lactamase-like protein LACTB, mitochondrial | | Authors: | Bennett, J.A, Steward, L.R, Aydin, H. | | Deposit date: | 2022-04-05 | | Release date: | 2022-12-07 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | The structure of the human LACTB filament reveals the mechanisms of assembly and membrane binding.
Plos Biol., 20, 2022
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4DH2
 | | Crystal structure of Coh-OlpC(Cthe_0452)-Doc435(Cthe_0435) complex: A novel type I Cohesin-Dockerin complex from Clostridium thermocellum ATTC 27405 | | Descriptor: | CALCIUM ION, Cellulosome anchoring protein cohesin region, Dockerin type 1, ... | | Authors: | Alves, V.D, Carvalho, A.L, Najmudin, S.H, Bras, J, Prates, J.A.M, Fontes, C.M.G.A. | | Deposit date: | 2012-01-27 | | Release date: | 2012-11-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Novel Clostridium thermocellum Type I Cohesin-Dockerin Complexes Reveal a Single Binding Mode.
J.Biol.Chem., 287, 2012
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7UM3
 | | Crystal structure of a Fab in complex with a peptide derived from the LAG-3 D1 domain loop insertion | | Descriptor: | D1 domain loop peptide from Lymphocyte activation gene 3 protein, Fab heavy chain, Fab light chain | | Authors: | Zorn, J.A, Lee, P.S, Rajpal, A, Strop, P. | | Deposit date: | 2022-04-06 | | Release date: | 2022-09-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3983 Å) | | Cite: | Preclinical Characterization of Relatlimab, a Human LAG-3-Blocking Antibody, Alone or in Combination with Nivolumab.
Cancer Immunol Res, 10, 2022
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7UMV
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydropyrido[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one, ACETATE ION, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-04-07 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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7UN0
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-chloro-5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-04-08 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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7UL6
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7UN4
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-04-08 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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7UMU
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Dual specificity protein phosphatase 10 | | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | | Deposit date: | 2022-04-07 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
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7UC6
 | | Stat5a Core in complex with Compound 12 | | Descriptor: | N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-16 | | Release date: | 2023-02-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3.101 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
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7UBT
 | | Stat5a Core in complex with Compound 18 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1,3-benzothiazol-5-yl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-15 | | Release date: | 2023-02-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.352 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
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7UC7
 | | Stat5a Core in complex with Compound 17 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1-benzofuran-5-yl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-03-16 | | Release date: | 2023-02-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.102 Å) | | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
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5KZQ
 | | Metabotropic Glutamate Receptor in complex with antagonist (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid | | Descriptor: | (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 2 | | Authors: | Chappell, M.D, Li, R, Smith, S.C, Dressman, B.A, Tromiczak, E.G, Tripp, A.E, Blanco, M.-J, Vetman, T, Quimby, S.J, Matt, J, Britton, T, Fivush, A.M, Schkeryantz, J.M, Mayhugh, D, Erickson, J.A, Bures, M, Jaramillo, C, Carpintero, M, de Diego, J.E, Barberis, M, Garcia-Cerrada, S, Soriano, J.F, Antonysamy, S, Atwell, S, MacEwan, I, Condon, B, Bradley, C, Wang, J, Zhang, A, Conners, K, Groshong, C, Wasserman, S.R, Koss, J.W, Witkin, J.M, Li, X, Overshiner, C, Wafford, K.A, Seidel, W, Wang, X.-S, Heinz, B.A, Swanson, S, Catlow, J, Bedwell, D, Monn, J.A, Mitch, C.H, Ornstein, P. | | Deposit date: | 2016-07-25 | | Release date: | 2016-12-28 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity.
J. Med. Chem., 59, 2016
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3BVD
 | | Structure of Surface-engineered Cytochrome ba3 Oxidase from Thermus thermophilus under Xenon Pressure, 100psi 5min | | Descriptor: | COPPER (II) ION, Cytochrome c oxidase polypeptide 2A, Cytochrome c oxidase subunit 1, ... | | Authors: | Luna, V.M, Chen, Y, Fee, J.A, Stout, C.D. | | Deposit date: | 2008-01-07 | | Release date: | 2008-05-20 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.37 Å) | | Cite: | Crystallographic Studies of Xe and Kr Binding within the Large Internal Cavity of Cytochrome ba3 from Thermus thermophilus: Structural Analysis and Role of Oxygen Transport Channels in the Heme-Cu Oxidases.
Biochemistry, 47, 2008
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6ZU8
 | | Crystal structure of human Brachyury G177D variant in complex with Afatinib | | Descriptor: | Brachyury protein, N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide, ZINC ION | | Authors: | Newman, J.A, Gavard, A.E, Shrestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-07-21 | | Release date: | 2020-08-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of human Brachyury G177D variant in complex with Afatinib
To Be Published
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6H76
 | | SiaP in complex with Neu5Ac (RT) | | Descriptor: | CESIUM ION, CHLORIDE ION, N-acetyl-beta-neuraminic acid, ... | | Authors: | Fischer, M, Darby, J.F, Brannigan, J.A, Turkenburg, J, Hubbard, R.E. | | Deposit date: | 2018-07-30 | | Release date: | 2019-08-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Water Networks Can Determine the Affinity of Ligand Binding to Proteins.
J.Am.Chem.Soc., 141, 2019
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6HX4
 | | Fab fragment of a native monomer-selective antibody in complex with alpha-1-antitrypsin | | Descriptor: | Alpha-1-antitrypsin, Fab 1D9 heavy chain, Fab 1D9 light chain | | Authors: | Elliston, E.L.K, Miranda, E, Perez, J, Jagger, A.M, Lomas, D.A, Irving, J.A. | | Deposit date: | 2018-10-15 | | Release date: | 2019-10-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Characterisation of a monoclonal antibody conformationally-selective for native alpha-1-antitrypsin
To Be Published
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6HWJ
 | | Glucosamine kinase (crystal form A) | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Manso, J.A, Pereira, P.J.B. | | Deposit date: | 2018-10-12 | | Release date: | 2019-05-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.979 Å) | | Cite: | Molecular Fingerprints for a Novel Enzyme Family in Actinobacteria with Glucosamine Kinase Activity.
Mbio, 10, 2019
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6HMM
 | | POLYADPRIBOSYL GLYCOHYDROLASE IN COMPLEX WITH PDD00013907 | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Poly(ADP-ribose) glycohydrolase, ... | | Authors: | Tucker, J.A, Brassington, C, Hassall, G. | | Deposit date: | 2018-09-12 | | Release date: | 2018-11-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides.
J.Med.Chem., 61, 2018
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6HN1
 | | Complex of Caprine Serum Albumin with diclofenac | | Descriptor: | 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, Albumin, CHLORIDE ION | | Authors: | Talaj, J.A, Bujacz, A, Bujacz, G. | | Deposit date: | 2018-09-13 | | Release date: | 2019-10-09 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural Investigation of Diclofenac Binding to Ovine, Caprine, and Leporine Serum Albumins.
Int J Mol Sci, 24, 2023
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6HWK
 | | Glucosamine kinase (crystal form B) | | Descriptor: | CHLORIDE ION, Glucosamine kinase, MAGNESIUM ION | | Authors: | Manso, J.A, Pereira, P.J.B. | | Deposit date: | 2018-10-12 | | Release date: | 2019-05-01 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.688 Å) | | Cite: | Molecular Fingerprints for a Novel Enzyme Family in Actinobacteria with Glucosamine Kinase Activity.
Mbio, 10, 2019
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6HMN
 | | POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00014909 | | Descriptor: | 3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Tucker, J.A, Brassington, C, Hassall, G. | | Deposit date: | 2018-09-12 | | Release date: | 2018-11-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides.
J.Med.Chem., 61, 2018
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6HQ9
 | | Crystal structure of the Tudor domain of human ERCC6-L2 | | Descriptor: | DNA excision repair protein ERCC-6-like 2 | | Authors: | Newman, J.A, Gavard, A.E, Nathan, W.J, Pinkas, D.M, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2018-09-24 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.982 Å) | | Cite: | Crystal structure of the Tudor domain of human ERCC6-L2
To Be Published
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