6W50
 
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2020-03-12 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species.
J.Med.Chem., 63, 2020
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7ZLY
 | | Crystal structure of human GPCR Niacin receptor (HCA2) expressed from Spodoptera frugiperda | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Hydroxycarboxylic acid receptor 2,Soluble cytochrome b562, OLEIC ACID | | Authors: | Yang, Y, Kang, H.J, Gao, R.G, Wang, J.J, FiBerto, J.F, Wu, L.J, Tong, J.H, Han, G.W, Qu, L, Wu, Y.R, Pileski, R, Li, X.M, Zhang, X.C, Zhao, S.W, Kenakin, T, Wang, Q, Stevens, R.C, Peng, W, Roth, B.L, Rao, Z.H, Liu, Z.J. | | Deposit date: | 2022-04-17 | | Release date: | 2023-04-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural insights into the human niacin receptor HCA2-G i signalling complex.
Nat Commun, 14, 2023
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7ZL9
 | | Crystal structure of human GPCR Niacin receptor (HCA2) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, DI(HYDROXYETHYL)ETHER, Hydroxycarboxylic acid receptor 2,Soluble cytochrome b562, ... | | Authors: | Yang, Y, Kang, H.J, Gao, R.G, Wang, J.J, Han, G.W, FiBerto, J.F, Wu, L.J, Tong, J.H, Qu, L, Wu, Y.R, Pileski, R, Li, X.M, Zhang, X.C, Zhao, S.W, Kenakin, T, Wang, Q, Stevens, R.C, Peng, W, Roth, B.L, Rao, Z.H, Liu, Z.J. | | Deposit date: | 2022-04-14 | | Release date: | 2023-04-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural insights into the human niacin receptor HCA2-G i signalling complex.
Nat Commun, 14, 2023
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7BPI
 | | The crystal structue of PDE10A complexed with 14 | | Descriptor: | 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Yang, Y, Zhang, S, Zhou, Q, Huang, Y.-Y, Guo, L, Luo, H.-B. | | Deposit date: | 2020-03-22 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4000864 Å) | | Cite: | Discovery of highly selective and orally available benzimidazole-based phosphodiesterase 10 inhibitors with improved solubility and pharmacokinetic properties for treatment of pulmonary arterial hypertension.
Acta Pharm Sin B, 10, 2020
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5Q0E
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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5Q0G
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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6P7G
 | | The co-crystal structure of BRAF(V600E) with PHI1 | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Agianian, B, Gavathiotis, E. | | Deposit date: | 2019-06-05 | | Release date: | 2020-09-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Inhibitors of BRAF dimers using an allosteric site.
Nat Commun, 11, 2020
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6P3D
 | | The co-crystal structure of BRAF(V600E) with ponatinib | | Descriptor: | 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, AMMONIUM ION, ... | | Authors: | Agianian, B, Gavathiotis, E. | | Deposit date: | 2019-05-23 | | Release date: | 2020-09-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Inhibitors of BRAF dimers using an allosteric site.
Nat Commun, 11, 2020
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1DJY
 | | PHOSPHOINOSITIDE-SPECIFIC PHOSPHOLIPASE C-DELTA1 FROM RAT COMPLEXED WITH INOSITOL-2,4,5-TRISPHOSPHATE | | Descriptor: | ACETATE ION, CALCIUM ION, D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE, ... | | Authors: | Essen, L.-O, Perisic, O, Williams, R.L. | | Deposit date: | 1996-08-24 | | Release date: | 1997-07-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural mapping of the catalytic mechanism for a mammalian phosphoinositide-specific phospholipase C.
Biochemistry, 36, 1997
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7SUS
 | | Crystal structure of Apelin receptor in complex with small molecule | | Descriptor: | (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Apelin receptor, ... | | Authors: | Xu, F, Yue, Y, Liu, L.E, Han, G.W, Hanson, M. | | Deposit date: | 2021-11-18 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural insight into apelin receptor-G protein stoichiometry.
Nat.Struct.Mol.Biol., 29, 2022
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6IJX
 | | Crystal Structure of AKR1C1 complexed with meclofenamic acid | | Descriptor: | 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, X, Zhao, Y, Zhang, L, Zhang, H, Chen, Y, Hu, X. | | Deposit date: | 2018-10-12 | | Release date: | 2019-10-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.
Bioorg.Med.Chem., 26, 2018
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7BUY
 | | The crystal structure of COVID-19 main protease in complex with carmofur | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, hexylcarbamic acid | | Authors: | Zhao, Y, Zhang, B, Jin, Z, Liu, X, Yang, H, Rao, Z. | | Deposit date: | 2020-04-08 | | Release date: | 2020-04-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur.
Nat.Struct.Mol.Biol., 27, 2020
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8J8G
 | | Monkeypox virus DNA replication holoenzyme F8, A22 and E4 in complex with a DNA duplex and cidofovir diphosphate | | Descriptor: | CALCIUM ION, DNA (5'-D(P*AP*GP*CP*TP*GP*CP*TP*AP*TP*GP*AP*GP*AP*TP*TP*AP*AP*GP*TP*TP*AP*T)-3'), DNA (5'-D(P*GP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*GP*AP*TP*AP*AP*CP*TP*TP*AP*AP*TP*CP*TP*CP*AP*CP*AP*TP*AP*GP*CP*AP*GP*CP*T)-3'), ... | | Authors: | Xu, Y, Wu, Y, Wu, X, Zhang, Y, Yang, Y, Li, D, Yang, B, Gao, K, Zhang, Z, Dong, C. | | Deposit date: | 2023-05-01 | | Release date: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.79 Å) | | Cite: | Structural basis of human monkeypox viral DNA replication inhibition by brincidofovir and cidofovir
To Be Published
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8J86
 | | Monkeypox virus DNA replication holoenzyme F8, A22 and E4 complex in a DNA binding form | | Descriptor: | CALCIUM ION, DNA (5'-D(P*AP*GP*CP*TP*GP*CP*TP*AP*TP*GP*TP*GP*AP*GP*AP*TP*TP*AP*AP*GP*TP*TP*AP*T)-3'), DNA (5'-D(P*GP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*GP*AP*TP*AP*AP*CP*TP*TP*AP*AP*TP*CP*TP*CP*AP*CP*AP*TP*AP*GP*CP*AP*GP*CP*TP*)-3'), ... | | Authors: | Xu, Y, Wu, Y, Wu, X, Zhang, Y, Yang, Y, Li, D, Yang, B, Gao, K, Zhang, Z, Dong, C. | | Deposit date: | 2023-04-30 | | Release date: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Structure of DNA replication machinery from human monkeypox virus in complex with a DNA duplex
To Be Published
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8J8F
 | | Monkeypox virus DNA replication holoenzyme F8, A22 and E4 in complex with a DNA duplex and dCTP | | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(P*AP*GP*CP*TP*GP*CP*TP*AP*TP*GP*AP*GP*AP*TP*TP*AP*AP*GP*TP*TP*AP*T)-3'), ... | | Authors: | Xu, Y, Wu, Y, Wu, X, Zhang, Y, Yang, Y, Li, D, Yang, B, Gao, K, Zhang, Z, Dong, C. | | Deposit date: | 2023-05-01 | | Release date: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.98 Å) | | Cite: | Structural basis of human monkeypox viral DNA replication inhibition by brincidofovir and cidofovir
To Be Published
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7C00
 | | Crystal structure of the SRCR domain of human SCARA5. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Scavenger receptor class A member 5 | | Authors: | Yu, B, He, Y. | | Deposit date: | 2020-04-29 | | Release date: | 2020-09-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interactions of ferritin with scavenger receptor class A members.
J.Biol.Chem., 295, 2020
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7BZZ
 | | Crystal structure of the SRCR domain of mouse SCARA5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Scavenger receptor class A member 5 | | Authors: | Yu, B, He, Y. | | Deposit date: | 2020-04-29 | | Release date: | 2020-09-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Interactions of ferritin with scavenger receptor class A members.
J.Biol.Chem., 295, 2020
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4WV1
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7BRP
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7BRO
 | | Crystal structure of the 2019-nCoV main protease | | Descriptor: | 3C-like proteinase | | Authors: | Fu, L.F. | | Deposit date: | 2020-03-29 | | Release date: | 2020-05-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease.
Nat Commun, 11, 2020
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6ZOQ
 | | Oestrogen receptor ligand binding domain in complex with compound 16 | | Descriptor: | Estrogen receptor, ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine | | Authors: | Breed, J. | | Deposit date: | 2020-07-07 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
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6ZOR
 | | Oestrogen receptor ligand binding domain in complex with compound 28 | | Descriptor: | 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2020-07-07 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
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6ZOS
 | | Oestrogen receptor ligand binding domain in complex with compound 18 | | Descriptor: | 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2020-07-07 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
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7KDO
 | | Crystal structure of Escherichia coli HPPK in complex with bisubstrate inhibitor HP-73 | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine | | Authors: | Shaw, G.X, Shi, G, Ji, X. | | Deposit date: | 2020-10-09 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Bisubstrate inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: Transition state analogs for high affinity binding.
Bioorg.Med.Chem., 29, 2021
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7KDR
 | | Crystal structure of Escherichia coli HPPK in complex with bisubstrate inhibitor HP-75 | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-{[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]sulfonyl}-5'-deoxyadenosine, ... | | Authors: | Shaw, G.X, Shi, G, Ji, X. | | Deposit date: | 2020-10-09 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.488 Å) | | Cite: | Bisubstrate inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: Transition state analogs for high affinity binding.
Bioorg.Med.Chem., 29, 2021
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