6BKE
 
 | | BTK complex with compound 10 | | Descriptor: | N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L, Wang, G.X. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6BIK
 | | BTK complex with compound 7 | | Descriptor: | 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide, GLYCEROL, SULFATE ION, ... | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | Deposit date: | 2017-11-02 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6BKH
 | | BTK complex with compound 11 | | Descriptor: | N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.792 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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7ZG3
 | | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH011228 | | Descriptor: | N-glycosylase/DNA lyase, NICKEL (II) ION, ~{N}-[(1~{S})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide | | Authors: | Davies, J.R, Scaletti, E, Stenmark, P. | | Deposit date: | 2022-04-01 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH011228
To Be Published
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5NS9
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8A4F
 | | Human Interleukin-4 mutant - C3T-IL4 | | Descriptor: | Interleukin-4 | | Authors: | Vaz, D.C, Rodrigues, J.R, Mueller, T.D, Sebald, W, Redfield, C, Brito, R.M.M. | | Deposit date: | 2022-06-11 | | Release date: | 2023-10-18 | | Last modified: | 2024-01-17 | | Method: | SOLUTION NMR | | Cite: | Lessons on protein structure from interleukin-4: All disulfides are not created equal.
Proteins, 92, 2024
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7RFP
 | | Mouse GITR (mGITR) with DTA-1 Fab fragment | | Descriptor: | DTA-1 (heavy chain), DTA-1 (light chain), Tumor necrosis factor receptor superfamily member 18,Enhanced green fluorescent protein | | Authors: | Meyerson, J.R, He, C. | | Deposit date: | 2021-07-14 | | Release date: | 2022-03-09 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Therapeutic antibody activation of the glucocorticoid-induced TNF receptor by a clustering mechanism.
Sci Adv, 8, 2022
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1OS7
 | | Crystal structure of TauD with iron, alpha-ketoglutarate and Taurine bound at pH 7.5 | | Descriptor: | 2-AMINOETHANESULFONIC ACID, 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent taurine dioxygenase, ... | | Authors: | O'Brien, J.R, Schuller, D.J, Yang, V.S, Dillard, B.D, Lanzilotta, W.N. | | Deposit date: | 2003-03-18 | | Release date: | 2003-09-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Substrate-Induced Conformational Changes in Escherichia coli Taurine/alpha-Ketoglutarate Dioxygenase and Insight Into the Oligomeric Structure
Biochemistry, 42, 2003
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5O97
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1P57
 | | Extracellular domain of human hepsin | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE, Serine protease hepsin | | Authors: | Somoza, J.R, Ho, J.D, Luong, C, Sprengeler, P.A, Mortara, K, Shrader, W.D, Sperandio, D, Chan, H, McGrath, M.E, Katz, B.A. | | Deposit date: | 2003-04-25 | | Release date: | 2004-01-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The Structure of the Extracellular Region of Human Hepsin Reveals a Serine Protease Domain and a Novel Scavenger Receptor Cysteine-Rich (SRCR) Domain
Structure, 11, 2003
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7ZVI
 | | Non-canonical Staphylococcus aureus pathogenicity island repression | | Descriptor: | Orf22, Sri | | Authors: | Miguel-Romero, L, Alqasmi, M, Bacarizo, J, Marina, A, Penades, J.R. | | Deposit date: | 2022-05-16 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.973 Å) | | Cite: | Non-canonical Staphylococcus aureus pathogenicity island repression.
Nucleic Acids Res., 50, 2022
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1OTJ
 | | Crystal structure of APO (iron-free) TauD | | Descriptor: | 2-AMINOETHANESULFONIC ACID, Alpha-Ketoglutarate-Dependent Taurine Dioxygenase, CHLORIDE ION | | Authors: | O'Brien, J.R, Schuller, D.J, Yang, V.S, Dillard, B.D, Lanzilotta, W.N. | | Deposit date: | 2003-03-21 | | Release date: | 2003-09-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Substrate-induced conformational changes in Escherichia coli taurine/alpha-ketoglutarate dioxygenase and insight into the oligomeric structure
Biochemistry, 42, 2003
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5N93
 | | TTK kinase domain in complex with TC-Mps1-12 | | Descriptor: | 4-[[4-azanyl-6-(~{tert}-butylamino)-5-cyano-pyridin-2-yl]amino]benzamide, Dual specificity protein kinase TTK | | Authors: | Uitdehaag, J, Willemsen-Seegers, N, de Man, J, Buijsman, R.C, Zaman, G.J.R. | | Deposit date: | 2017-02-24 | | Release date: | 2017-05-31 | | Last modified: | 2017-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
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6BLW
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6BKW
 | | BTK complex with compound 12 | | Descriptor: | GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ... | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | Deposit date: | 2017-11-09 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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5N8Y
 | | KaiCBA circadian clock backbone model based on a Cryo-EM density | | Descriptor: | Circadian clock protein KaiA, Circadian clock protein KaiB, Circadian clock protein kinase KaiC | | Authors: | Schuller, J.M, Snijder, J, Loessl, P, Heck, A.J.R, Foerster, F. | | Deposit date: | 2017-02-24 | | Release date: | 2017-03-29 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Structures of the cyanobacterial circadian oscillator frozen in a fully assembled state.
Science, 355, 2017
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5N84
 | | TTK kinase domain in complex with Mps-BAY2b | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, Dual specificity protein kinase TTK, SODIUM ION, ... | | Authors: | Uitdehaag, J, Willemsen-Seegers, N, de Man, J, Buijsman, R.C, Zaman, G.J.R. | | Deposit date: | 2017-02-22 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
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7S0F
 | | Isoproterenol bound beta1 adrenergic receptor in complex with heterotrimeric Gi protein | | Descriptor: | Beta1-Adrenergic Receptor, 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: | Paknejad, N, Alegre, K.O, Su, M, Lou, J.S, Huang, J, Jordan, K.D, Eng, E.T, Meyerson, J.R, Hite, R.K, Huang, X.Y. | | Deposit date: | 2021-08-30 | | Release date: | 2021-11-17 | | Last modified: | 2021-12-01 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | Structural basis and mechanism of activation of two different families of G proteins by the same GPCR.
Nat.Struct.Mol.Biol., 28, 2021
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7S0G
 | | Isoproterenol bound beta1 adrenergic receptor in complex with heterotrimeric Gi/s chimera protein | | Descriptor: | Beta1-Adrenergic Receptor, 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: | Paknejad, N, Alegre, K.O, Su, M, Lou, J.S, Huang, J, Jordan, K.D, Eng, E.T, Meyerson, J.R, Hite, R.K, Huang, X.Y. | | Deposit date: | 2021-08-30 | | Release date: | 2021-11-17 | | Last modified: | 2021-12-01 | | Method: | ELECTRON MICROSCOPY (3.86 Å) | | Cite: | Structural basis and mechanism of activation of two different families of G proteins by the same GPCR.
Nat.Struct.Mol.Biol., 28, 2021
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1LV3
 | | Solution NMR Structure of Zinc Finger Protein yacG from Escherichia coli. Northeast Structural Genomics Consortium Target ET92. | | Descriptor: | HYPOTHETICAL PROTEIN YacG, ZINC ION | | Authors: | Ramelot, T.A, Cort, J.R, Yee, A.A, Semesi, A, Edwards, A.M, Arrowsmith, C.H, Kennedy, M.A, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2002-05-24 | | Release date: | 2002-09-11 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | NMR structure of the Escherichia coli protein YacG: a novel sequence motif in the zinc-finger family of proteins.
Proteins, 49, 2002
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7SEG
 | | Crystal structure of the complex of CD16A bound by an anti-CD16A Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Kiefer, J.R, Wallweber, H.A, Polson, A.G. | | Deposit date: | 2021-09-30 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.156 Å) | | Cite: | A BCMA/CD16A bispecific innate cell engager for the treatment of multiple myeloma.
Leukemia, 36, 2022
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7Z5R
 | | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH012035 | | Descriptor: | (7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide, N-glycosylase/DNA lyase, NICKEL (II) ION | | Authors: | Davies, J.R, Scaletti, E, Stenmark, P. | | Deposit date: | 2022-03-09 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH012035
To Be Published
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7R7P
 | | Immature HIV-1 CACTD-SP1 lattice with Bevirimat (BVM) and Inositol hexakisphosphate (IP6) | | Descriptor: | 3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid, Gag polyprotein, INOSITOL HEXAKISPHOSPHATE | | Authors: | Sarkar, S, Zadrozny, K.K, Zadorozhnyi, R, Russell, R.W, Quinn, C.M, Kleinpeter, A, Ablan, S, Meshkin, H, Perilla, J.R, Ganser-Pornillos, B.K, Pornillos, O, Freed, E.O, Gronenborn, A.M, Polenova, T. | | Deposit date: | 2021-06-25 | | Release date: | 2023-02-15 | | Last modified: | 2024-05-15 | | Method: | SOLID-STATE NMR | | Cite: | Structural basis of HIV-1 maturation inhibitor binding and activity.
Nat Commun, 14, 2023
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7R7Q
 | | Immature HIV-1 CACTD-SP1 lattice with Inositol hexakisphosphate (IP6) | | Descriptor: | Gag polyprotein, INOSITOL HEXAKISPHOSPHATE | | Authors: | Sarkar, S, Zadrozny, K.K, Zadorozhnyi, R, Russell, R.W, Quinn, C.M, Kleinpeter, A, Ablan, S, Meshkin, H, Perilla, J.R, Ganser-Pornillos, B.K, Pornillos, O, Freed, E.O, Gronenborn, A.M, Polenova, T. | | Deposit date: | 2021-06-25 | | Release date: | 2023-02-15 | | Last modified: | 2024-05-15 | | Method: | SOLID-STATE NMR | | Cite: | Structural basis of HIV-1 maturation inhibitor binding and activity.
Nat Commun, 14, 2023
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7ZCJ
 | | Crystal structure of Pizza6-TNH-TSH with Silicotungstic Acid (STA) polyoxometalate | | Descriptor: | Keggin (STA), Pizza6-TNH-TSH | | Authors: | Wouters, S.M.L, Kamata, K, Takahashi, K, Vandebroek, L, Parac-Vogt, T.N, Tame, J.R.H, Voet, A.R.D. | | Deposit date: | 2022-03-28 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Mutational study of a symmetry matched protein-polyoxometalate interface
To be published
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