8DXJ
 
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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5XMV
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS362 | | Descriptor: | (4~{S})-6-azanyl-4-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5- carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | | Deposit date: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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7RAN
 | | 5-HT2AR bound to a novel agonist in complex with a mini-Gq protein and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM) | | Descriptor: | (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium, 5-hydroxytryptamine receptor 2A, G protein subunit q (Gi2-mini-Gq chimera), ... | | Authors: | Barros-Alvarez, X, Kim, K, Panova, O, Roth, B.L, Skiniotis, G. | | Deposit date: | 2021-07-02 | | Release date: | 2022-07-06 | | Last modified: | 2022-11-02 | | Method: | ELECTRON MICROSCOPY (3.45 Å) | | Cite: | Bespoke library docking for 5-HT 2A receptor agonists with antidepressant activity.
Nature, 610, 2022
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6FEW
 | | DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.440A, P1211, Rfree=24.1% | | Descriptor: | 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide, Epithelial discoidin domain-containing receptor 1 | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-03 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FIO
 | | DDR1, 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.990A, P6522, Rfree=27.7% | | Descriptor: | 2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, Epithelial discoidin domain-containing receptor 1 | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FIL
 | | DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.730A, P212121, Rfree=24.5% | | Descriptor: | 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FEX
 | | DDR1, 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.291A, P212121, Rfree=17.4% | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[4-bromanyl-2-oxidanylidene-1'-(1~{H}-pyrazolo[4,3-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, CHLORIDE ION, ... | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-03 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.291 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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8JTJ
 | | Cryo-EM structure of GeoCas9-sgRNA-dsDNA ternary complex | | Descriptor: | CRISPR-associated endonuclease Cas9, DNA (29-MER), DNA (5'-D(P*GP*GP*GP*CP*GP*CP*GP*AP*A)-3'), ... | | Authors: | Shen, P.P, Liu, B.B, Li, X, Zhang, L.L, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2023-06-21 | | Release date: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.08 Å) | | Cite: | Cryo-EM structure of GeoCas9-sgRNA-DNA ternary complex
To Be Published
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6FIN
 | | DDR1, 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, 1.670A, P1211, Rfree=22.8% | | Descriptor: | 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, Epithelial discoidin domain-containing receptor 1, IODIDE ION | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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6FIQ
 | | DDR1, 1-(1H-indazole-5-carbonyl)-5'-methoxy-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, 1.790A, P212121, Rfree=23.8% | | Descriptor: | 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, CHLORIDE ION, Epithelial discoidin domain-containing receptor 1 | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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8PKE
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8PKG
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8IL2
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8PKF
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8IL6
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3TWL
 | | Crystal structure of Arabidopsis thaliana FPG | | Descriptor: | Formamidopyrimidine-DNA glycosylase 1, GLYCEROL | | Authors: | Duclos, S, Aller, P, Wallace, S.S, Doublie, S. | | Deposit date: | 2011-09-22 | | Release date: | 2012-07-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and biochemical studies of a plant formamidopyrimidine-DNA glycosylase reveal why eukaryotic Fpg glycosylases do not excise 8-oxoguanine.
Dna Repair, 11, 2012
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7SG4
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3KFC
 | | Complex Structure of LXR with an agonist | | Descriptor: | 4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoline, Oxysterols receptor LXR-beta | | Authors: | Olland, A, Bernotas, R.C, Unwalla, R. | | Deposit date: | 2009-10-27 | | Release date: | 2009-12-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 4-(3-Aryloxyaryl)quinoline sulfones are potent liver X receptor agonists.
Bioorg.Med.Chem.Lett., 20, 2010
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8OZI
 | | cryoEM structure of SPARTA complex pre-NAD cleavage | | Descriptor: | DNA (5'-D(*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*A)-3'), NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Piwi domain-containing protein, ... | | Authors: | Babatunde, E, Dong, C.N, Xu, H.L, Henning, S. | | Deposit date: | 2023-05-09 | | Release date: | 2023-08-16 | | Last modified: | 2023-08-23 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Activation mechanism of a short argonaute-TIR prokaryotic immune system.
Sci Adv, 9, 2023
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8OZE
 | | cryoEM structure of SPARTA complex dimer high resolution | | Descriptor: | DNA (5'-D(P*AP*TP*AP*CP*AP*AP*CP*CP*TP*AP*CP*TP*AP*CP*CP*TP*C)-3'), Piwi domain-containing protein, RNA (5'-R(P*UP*GP*AP*GP*GP*UP*AP*GP*UP*AP*GP*GP*UP*UP*GP*UP*AP*UP*AP*G)-3'), ... | | Authors: | Babatunde, E, Dong, C.N, Xu, H.L, Henning, S. | | Deposit date: | 2023-05-09 | | Release date: | 2023-08-16 | | Last modified: | 2023-08-23 | | Method: | ELECTRON MICROSCOPY (2.91 Å) | | Cite: | Activation mechanism of a short argonaute-TIR prokaryotic immune system.
Sci Adv, 9, 2023
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4ZJ7
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8OZ6
 | | cryoEM structure of SPARTA complex ligand-free | | Descriptor: | DNA (5'-D(*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*A)-3'), Piwi domain-containing protein, RNA (5'-R(P*UP*UP*UP*UP*UP*UP*UP*UP*UP*UP*UP*UP*UP*UP*UP*UP*UP*U)-3'), ... | | Authors: | Babatunde, E, Dong, C.N, Xu, H.L, Henning, S. | | Deposit date: | 2023-05-08 | | Release date: | 2023-08-16 | | Last modified: | 2023-08-23 | | Method: | ELECTRON MICROSCOPY (3.97 Å) | | Cite: | Activation mechanism of a short argonaute-TIR prokaryotic immune system.
Sci Adv, 9, 2023
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8OZG
 | | cryoEM structure of SPARTA complex Tetramer Post-NAD cleavage-1 | | Descriptor: | DNA (5'-D(*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*A)-3'), MAGNESIUM ION, Piwi domain-containing protein, ... | | Authors: | Babatunde, E, Dong, C.N, Xu, H.L, Henning, S. | | Deposit date: | 2023-05-09 | | Release date: | 2023-08-16 | | Last modified: | 2023-08-23 | | Method: | ELECTRON MICROSCOPY (3.37 Å) | | Cite: | Activation mechanism of a short argonaute-TIR prokaryotic immune system.
Sci Adv, 9, 2023
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3LHJ
 | | Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor. | | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide | | Authors: | Mohr, C, Jordan, S. | | Deposit date: | 2010-01-22 | | Release date: | 2010-04-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.31 Å) | | Cite: | Discovery and evaluation of 7-alkyl-1,5-bis-aryl-pyrazolopyridinones as highly potent, selective, and orally efficacious inhibitors of p38alpha mitogen-activated protein kinase.
J.Med.Chem., 53, 2010
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3TWK
 | | Crystal structure of arabidopsis thaliana FPG | | Descriptor: | Formamidopyrimidine-DNA glycosylase 1, GLYCEROL | | Authors: | Duclos, S, Aller, P, Wallace, S.S, Doublie, S. | | Deposit date: | 2011-09-22 | | Release date: | 2012-07-25 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and biochemical studies of a plant formamidopyrimidine-DNA glycosylase reveal why eukaryotic Fpg glycosylases do not excise 8-oxoguanine.
Dna Repair, 11, 2012
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