8F5S
 
 | | human branched chain ketoacid dehydrogenase kinase in complex with inhibitors | | Descriptor: | (2M)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]benzoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Liu, S, Roth Flach, R, Bollinger, E, Filipski, K. | | Deposit date: | 2022-11-15 | | Release date: | 2023-07-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.793 Å) | | Cite: | Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Nat Commun, 14, 2023
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6Y7A
 | | X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a chloroalkane-tetramethylrhodamine fluorophore substrate | | Descriptor: | CHLORIDE ION, GLYCEROL, Haloalkane dehalogenase, ... | | Authors: | Tarnawski, M, Johnsson, K, Hiblot, J. | | Deposit date: | 2020-02-28 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Kinetic and Structural Characterization of the Self-Labeling Protein Tags HaloTag7, SNAP-tag, and CLIP-tag.
Biochemistry, 60, 2021
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6Y8P
 | | Crystal structure of SNAP-tag labeled with a benzyl-tetramethylrhodamine fluorophore | | Descriptor: | 1,2-ETHANEDIOL, O6-alkylguanine-DNA alkyltransferase mutant, ZINC ION, ... | | Authors: | Gotthard, G, Tanzer, T, Johnsson, K, Hiblot, J. | | Deposit date: | 2020-03-05 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Kinetic and Structural Characterization of the Self-Labeling Protein Tags HaloTag7, SNAP-tag, and CLIP-tag.
Biochemistry, 60, 2021
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6Y7B
 | | X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a chloroalkane-carbopyronine fluorophore substrate | | Descriptor: | 4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid, CHLORIDE ION, Haloalkane dehalogenase | | Authors: | Tarnawski, M, Johnsson, K, Hiblot, J. | | Deposit date: | 2020-02-28 | | Release date: | 2021-03-31 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Kinetic and Structural Characterization of the Self-Labeling Protein Tags HaloTag7, SNAP-tag, and CLIP-tag.
Biochemistry, 60, 2021
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6ZCC
 | | X-ray structure of the Haloalkane dehalogenase HOB (HaloTag7-based Oligonucleotide Binder) labeled with a chloroalkane-tetramethylrhodamine fluorophore substrate | | Descriptor: | ACETATE ION, CALCIUM ION, Haloalkane dehalogenase, ... | | Authors: | Tarnawski, M, Johnsson, K, Hiblot, J. | | Deposit date: | 2020-06-10 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Kinetic and Structural Characterization of the Self-Labeling Protein Tags HaloTag7, SNAP-tag, and CLIP-tag.
Biochemistry, 60, 2021
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8DBB
 | | Crystal structure of DDT with the selective inhibitor 2,5-Pyridinedicarboxylic Acid | | Descriptor: | CITRIC ACID, D-dopachrome decarboxylase, pyridine-2,5-dicarboxylic acid | | Authors: | Parkins, A, Banumathi, S, Pantouris, G. | | Deposit date: | 2022-06-14 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 2,5-Pyridinedicarboxylic acid is a bioactive and highly selective inhibitor of D-dopachrome tautomerase.
Structure, 31, 2023
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7M5Z
 | | Crystal Structure of the MerTK Kinase Domain in Complex with Inhibitor MIPS15692 | | Descriptor: | 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide, Tyrosine-protein kinase Mer | | Authors: | Hermans, S.J, Hancock, N.C, Baell, J.B, Parker, M.W. | | Deposit date: | 2021-03-25 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Development of [ 18 F]MIPS15692, a radiotracer with in vitro proof-of-concept for the imaging of MER tyrosine kinase (MERTK) in neuroinflammatory disease.
Eur.J.Med.Chem., 226, 2021
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8WE8
 | | Human L-type voltage-gated calcium channel Cav1.2 in the presence of calciseptine, amlodipine and pinaverium at 2.9 Angstrom resolution | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gao, S, Yao, X, Yan, N. | | Deposit date: | 2023-09-17 | | Release date: | 2023-12-06 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Cell, 186, 2023
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8WE7
 | | Human L-type voltage-gated calcium channel Cav1.2 in the presence of calciseptine at 3.2 Angstrom resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gao, S, Yao, X, Yan, N. | | Deposit date: | 2023-09-17 | | Release date: | 2023-12-06 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Cell, 186, 2023
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8WE6
 | | Human L-type voltage-gated calcium channel Cav1.2 at 2.9 Angstrom resolution | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gao, S, Yao, X, Yan, N. | | Deposit date: | 2023-09-17 | | Release date: | 2023-12-06 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Cell, 186, 2023
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8WE9
 | | Human L-type voltage-gated calcium channel Cav1.2 (Class I) in the presence of pinaverium at 3.0 Angstrom resolution | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gao, S, Yao, X, Fan, X, Yan, N. | | Deposit date: | 2023-09-17 | | Release date: | 2023-12-06 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Cell, 186, 2023
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8WEA
 | | Human L-type voltage-gated calcium channel Cav1.2 (Class II) in the presence of pinaverium at 3.2 Angstrom resolution | | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gao, S, Yao, X, Fan, X, Yan, N. | | Deposit date: | 2023-09-17 | | Release date: | 2023-12-06 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Cell, 186, 2023
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8Y33
 | | A near-infrared fluorescent protein of de novo backbone design | | Descriptor: | 3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid, near-infrared fluorescent protein | | Authors: | Hu, X, Xu, Y. | | Deposit date: | 2024-01-28 | | Release date: | 2024-02-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Using Protein Design and Directed Evolution to Monomerize a Bright Near-Infrared Fluorescent Protein.
Acs Synth Biol, 13, 2024
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6VJM
 | | Human metabotropic GABA(B) receptor in its apo state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Shaye, H, Han, G.W, Gati, C, Cherezov, V. | | Deposit date: | 2020-01-16 | | Release date: | 2020-06-10 | | Last modified: | 2020-08-26 | | Method: | ELECTRON MICROSCOPY (3.97 Å) | | Cite: | Structural basis of the activation of a metabotropic GABA receptor.
Nature, 584, 2020
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8JEL
 | | Crystal structure of TIGIT in complexed with Ociperlimab, crystal form I | | Descriptor: | T-cell immunoreceptor with Ig and ITIM domains, antibody heavy chain, antibody light chain | | Authors: | Sun, J, Zhang, X.X, Song, J. | | Deposit date: | 2023-05-16 | | Release date: | 2024-02-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural insights into the unique pH-responsive characteristics of the anti-TIGIT therapeutic antibody Ociperlimab.
Structure, 32, 2024
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8JEO
 | | Crystal structure of TIGIT in complexed with Tiragolumab | | Descriptor: | T-cell immunoreceptor with Ig and ITIM domains, antibody heavy chain, antibody light chain | | Authors: | Sun, J, Zhang, X.X, Song, J. | | Deposit date: | 2023-05-16 | | Release date: | 2024-02-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Structural insights into the unique pH-responsive characteristics of the anti-TIGIT therapeutic antibody Ociperlimab.
Structure, 32, 2024
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8JEQ
 | | Crystal structure of Tiragolumab | | Descriptor: | antibody heavy chain, antibody light chain | | Authors: | Sun, J, Zhang, X.X, Song, J. | | Deposit date: | 2023-05-16 | | Release date: | 2024-02-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structural insights into the unique pH-responsive characteristics of the anti-TIGIT therapeutic antibody Ociperlimab.
Structure, 32, 2024
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8JEN
 | | Crystal structure of TIGIT in complexed with Ociperlimab, crystal form II | | Descriptor: | T-cell immunoreceptor with Ig and ITIM domains, antibody heavy chain, antibody light chain | | Authors: | Sun, J, Zhang, X.X, Song, J. | | Deposit date: | 2023-05-16 | | Release date: | 2024-02-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Structural insights into the unique pH-responsive characteristics of the anti-TIGIT therapeutic antibody Ociperlimab.
Structure, 32, 2024
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8JEP
 | | Crystal structure of Ociperlimab | | Descriptor: | antibody heavy chain, antibody light chain | | Authors: | Sun, J, Zhang, X.X, Song, J. | | Deposit date: | 2023-05-16 | | Release date: | 2024-02-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural insights into the unique pH-responsive characteristics of the anti-TIGIT therapeutic antibody Ociperlimab.
Structure, 32, 2024
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6UO8
 | | Human metabotropic GABA(B) receptor bound to agonist SKF97541 and positive allosteric modulator GS39783 | | Descriptor: | (R)-(3-aminopropyl)methylphosphinic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Shaye, H, Han, G.W, Gati, C, Cherezov, V. | | Deposit date: | 2019-10-14 | | Release date: | 2020-06-10 | | Last modified: | 2020-08-26 | | Method: | ELECTRON MICROSCOPY (3.63 Å) | | Cite: | Structural basis of the activation of a metabotropic GABA receptor.
Nature, 584, 2020
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6UO9
 | | Human metabotropic GABA(B) receptor bound to agonist SKF97541 in its intermediate state 2 | | Descriptor: | (R)-(3-aminopropyl)methylphosphinic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Shaye, H, Han, G.W, Gati, C, Cherezov, V. | | Deposit date: | 2019-10-14 | | Release date: | 2020-06-10 | | Last modified: | 2020-08-26 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | Structural basis of the activation of a metabotropic GABA receptor.
Nature, 584, 2020
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6UOA
 | | Human metabotropic GABA(B) receptor in its intermediate state 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Gamma-aminobutyric acid type B receptor subunit 1, ... | | Authors: | Shaye, H, Han, G.W, Gati, C, Cherezov, V. | | Deposit date: | 2019-10-14 | | Release date: | 2020-06-10 | | Last modified: | 2020-08-26 | | Method: | ELECTRON MICROSCOPY (6.3 Å) | | Cite: | Structural basis of the activation of a metabotropic GABA receptor.
Nature, 584, 2020
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7NWK
 | | Crystal structure of CDK9-Cyclin T1 bound by compound 6 | | Descriptor: | Cyclin-T1, Cyclin-dependent kinase 9, N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide | | Authors: | Collie, G.W, Ferguson, A.D. | | Deposit date: | 2021-03-16 | | Release date: | 2021-10-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Discovery of a Series of 7-Azaindoles as Potent and Highly Selective CDK9 Inhibitors for Transient Target Engagement.
J.Med.Chem., 64, 2021
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4P08
 | | Engineered thermostable dimeric cocaine esterase | | Descriptor: | Cocaine esterase | | Authors: | Rodgers, D.W, Chow, K.-M, Fang, L, Zhan, C.-G. | | Deposit date: | 2014-02-20 | | Release date: | 2014-07-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.341 Å) | | Cite: | Rational design, preparation, and characterization of a therapeutic enzyme mutant with improved stability and function for cocaine detoxification.
Acs Chem.Biol., 9, 2014
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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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