8AX6
 
 | | Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0029882 | | Descriptor: | (1~{S},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione, Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, TETRAETHYLENE GLYCOL, ... | | Authors: | Southall, S.M, Watson, S.P. | | Deposit date: | 2022-08-30 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode.
Acs Med.Chem.Lett., 13, 2022
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8AX7
 | | Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0031448 | | Descriptor: | (1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione, ACETATE ION, Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, ... | | Authors: | Southall, S.M, Watson, S.P. | | Deposit date: | 2022-08-30 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode.
Acs Med.Chem.Lett., 13, 2022
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7UK2
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NN-390 | | Descriptor: | Hdac6 protein, N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide, POTASSIUM ION, ... | | Authors: | Erdogan, F, Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2022-03-31 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High Efficacy and Drug Synergy of HDAC6-Selective Inhibitor NN-429 in Natural Killer (NK)/T-Cell Lymphoma.
Pharmaceuticals, 15, 2022
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7ZHN
 | | Crystal structure of TTBK1 in complex with AMG28 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Axtman, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Sci Rep, 13, 2023
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7ZHQ
 | | Crystal structure of TTBK1 in complex with compound 10 (7-009) | | Descriptor: | (3~{S})-1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methyl-pent-1-yn-3-ol, 1,2-ETHANEDIOL, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Axtman, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Sci Rep, 13, 2023
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7ZHO
 | | Crystal structure of TTBK1 in complex with compound 3 (7-001) | | Descriptor: | 1,2-ETHANEDIOL, 4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Axtman, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Sci Rep, 13, 2023
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7ZHP
 | | Crystal structure of TTBK1 in complex with compound 9 (7-005) | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-ethyl-pent-1-yn-3-ol, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Axtman, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Sci Rep, 13, 2023
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1EAH
 | | PV2L COMPLEXED WITH ANTIVIRAL AGENT SCH48973 | | Descriptor: | 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-PHENYL-OXYMETHYL]-BENZENE, MYRISTIC ACID, POLIOVIRUS TYPE 2 COAT PROTEINS VP1 TO VP4 | | Authors: | Lentz, K, Arnold, E. | | Deposit date: | 1997-07-22 | | Release date: | 1998-09-16 | | Last modified: | 2023-04-19 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of poliovirus type 2 Lansing complexed with antiviral agent SCH48973: comparison of the structural and biological properties of three poliovirus serotypes.
Structure, 5, 1997
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8PG0
 | | Human OATP1B3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BICARBONATE ION, CHOLESTEROL, ... | | Authors: | Ciuta, A.-D, Nosol, K, Kowal, J, Mukherjee, S, Ramirez, A.S, Stieger, B, Kossiakoff, A.A, Locher, K.P. | | Deposit date: | 2023-06-17 | | Release date: | 2023-09-27 | | Method: | ELECTRON MICROSCOPY (2.97 Å) | | Cite: | Structure of human drug transporters OATP1B1 and OATP1B3.
Nat Commun, 14, 2023
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8PHW
 | | Human OATP1B1 | | Descriptor: | CHOLESTEROL HEMISUCCINATE, Fab18 (heavy chain, variable region), ... | | Authors: | Ciuta, A.-D, Nosol, K, Kowal, J, Mukherjee, S, Ramirez, A.S, Stieger, B, Kossiakoff, A.A, Locher, K.P. | | Deposit date: | 2023-06-20 | | Release date: | 2023-09-27 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structure of human drug transporters OATP1B1 and OATP1B3.
Nat Commun, 14, 2023
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8Q2G
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8P06
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Descriptor: | 7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Kraemer, A, Ong, H.W, Yang, X, Brown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-05-09 | | Release date: | 2023-06-21 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5- a ]pyrimidine Host CSNK2 Inhibitors for Combatting beta-Coronavirus Replication.
J.Med.Chem., 67, 2024
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8RIW
 | | T2R-TTL-1-L01 complex | | Descriptor: | (2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Prota, A.E.P, Boiarska, Z, Homer, J.A, Steinmetz, M.O, Moses, J.E. | | Deposit date: | 2023-12-19 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Modular synthesis of functional libraries by accelerated SuFEx click chemistry.
Chem Sci, 15, 2024
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8RIV
 | | T2R-TTL-1-K08 complex | | Descriptor: | (4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Boiarska, Z, Homer, J.A, Steinmetz, M.O, Moses, J.E, Prota, A.E.P. | | Deposit date: | 2023-12-19 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Modular synthesis of functional libraries by accelerated SuFEx click chemistry.
Chem Sci, 15, 2024
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8RPO
 | | BFL1 in complex with a reversible covalent ligand | | Descriptor: | (~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide, Bcl-2-related protein A1 | | Authors: | Hargreaves, D. | | Deposit date: | 2024-01-16 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.791 Å) | | Cite: | Identification and Evaluation of Reversible Covalent Binders to Cys55 of Bfl-1 from a DNA-Encoded Chemical Library Screen.
Acs Med.Chem.Lett., 15, 2024
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8R8D
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8Q4L
 | | GBP1 bound by 14-3-3sigma | | Descriptor: | 14-3-3 protein sigma, Guanylate-binding protein 1 | | Authors: | Pfleiderer, M.M, Liu, X, Fisch, D, Anastasakou, E, Frickel, E.M, Galej, W.P. | | Deposit date: | 2023-08-07 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-18 | | Method: | ELECTRON MICROSCOPY (5.12 Å) | | Cite: | PIM1 controls GBP1 activity to limit self-damage and to guard against pathogen infection.
Science, 382, 2023
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1HCG
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8QPH
 | | Crystal structure of Lymantria dispar CPV14 polyhedra 14 crystals | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Polyhedrin | | Authors: | Trincao, J, Warren, A, Crawshaw, A, Sutton, G, Stuart, D, Evans, G. | | Deposit date: | 2023-10-02 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | VMXm - sub-micron microfocus beamline for macromolecular crystallography at Diamond Light Source
To Be Published
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8QQC
 | | Crystal structure of Lymantria dispar CPV14 polyhedra single crystal | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Polyhedrin | | Authors: | Trincao, J, Warren, A, Crawshaw, A, Sutton, G, Stuart, D, Evans, G. | | Deposit date: | 2023-10-04 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | VMXm - sub-micron microfocus beamline for macromolecular crystallography at Diamond Light Source
To Be Published
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1HEI
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8SHJ
 | | Crystal structure of the WD-repeat domain of human WDR91 in complex with MR45279 | | Descriptor: | N-[3-(4-chlorophenyl)oxetan-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide, WD repeat-containing protein 91 | | Authors: | Ahmad, H, Zeng, H, Dong, A, Li, Y, Hutchinson, A, Seitova, A, Xu, J, Feng, J.W, Brown, P.J, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-04-14 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning.
J.Med.Chem., 66, 2023
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8SXR
 | | Crystal structure of SARS-CoV-2 Mpro with C5a | | Descriptor: | 3C-like proteinase nsp5, N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide | | Authors: | Worrall, L.J, Kenward, C, Lee, J, Strynadka, N.C.J. | | Deposit date: | 2023-05-23 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.114 Å) | | Cite: | A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants.
Emerg Microbes Infect, 12, 2023
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2M4Z
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2MUQ
 | | Solution Structure of the Human FAAP20 UBZ | | Descriptor: | Fanconi anemia-associated protein of 20 kDa, ZINC ION | | Authors: | Wojtaszek, J.L, Wang, S, Zhou, P. | | Deposit date: | 2014-09-16 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Ubiquitin recognition by FAAP20 expands the complex interface beyond the canonical UBZ domain.
Nucleic Acids Res., 42, 2014
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