5TKS
 
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | | Descriptor: | ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, 1,2-ETHANEDIOL, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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5TKU
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | | Descriptor: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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8A7X
 | | NaK C-DI F92A mutant soaked in Cs+ | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CESIUM ION, POTASSIUM ION, ... | | Authors: | Minniberger, S, Plested, A.J.R. | | Deposit date: | 2022-06-21 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Asymmetry and Ion Selectivity Properties of Bacterial Channel NaK Mutants Derived from Ionotropic Glutamate Receptors.
J.Mol.Biol., 435, 2023
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8AYQ
 | | NaK C-DI mutant with Rb+ and Ca2+ | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Minniberger, S, Plested, A.J.R. | | Deposit date: | 2022-09-02 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel.
J.Chem.Inf.Model., 63, 2023
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8AYP
 | | NaK C-DI mutant with Rb+ and Ba2+ | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, BARIUM ION, Potassium channel protein, ... | | Authors: | Minniberger, S, Plested, A.J.R. | | Deposit date: | 2022-09-02 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel.
J.Chem.Inf.Model., 63, 2023
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8A35
 | | NaK C-DI mutant with Rb+ and Na+ | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Potassium channel protein, RUBIDIUM ION, ... | | Authors: | Minniberger, S, Plested, A.J.R. | | Deposit date: | 2022-06-07 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Asymmetry and Ion Selectivity Properties of Bacterial Channel NaK Mutants Derived from Ionotropic Glutamate Receptors.
J.Mol.Biol., 435, 2023
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6R5F
 | | Crystal structure of RIP1 kinase in complex with DHP77 | | Descriptor: | Receptor-interacting serine/threonine-protein kinase 1, [(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone | | Authors: | Thorpe, J.H, Campobasso, N, Harris, P.A. | | Deposit date: | 2019-03-25 | | Release date: | 2019-05-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase.
J.Med.Chem., 62, 2019
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8HF8
 | | Human PPAR delta ligand binding domain in complex with a synthetic agonist V1 | | Descriptor: | 2-[4-[[2,5-bis(oxidanylidene)-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid, Peroxisome proliferator-activated receptor delta, octyl beta-D-glucopyranoside | | Authors: | Dai, L, Sun, H.B, Yuan, H.L, Feng, Z.Q. | | Deposit date: | 2022-11-09 | | Release date: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of the First Subnanomolar PPAR alpha / delta Dual Agonist for the Treatment of Cholestatic Liver Diseases.
J.Med.Chem., 66, 2023
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4ZNQ
 | | Crystal structure of Dln1 complexed with Man(alpha1-2)Man | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Jia, N, Jiang, Y.L, Cheng, W, Wang, H.W, Zhou, C.Z, Chen, Y. | | Deposit date: | 2015-05-05 | | Release date: | 2016-01-20 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for receptor recognition and pore formation of a zebrafish aerolysin-like protein.
Embo Rep., 17, 2016
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4ZNO
 | | Crystal structure of Dln1 complexed with sucrose | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Natterin-like protein, ... | | Authors: | Jia, N, Jiang, Y.L, Cheng, W, Wang, H.W, Zhou, C.Z, Chen, Y. | | Deposit date: | 2015-05-05 | | Release date: | 2016-01-20 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structural basis for receptor recognition and pore formation of a zebrafish aerolysin-like protein.
Embo Rep., 17, 2016
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4ZNR
 | | Crystal structure of Dln1 complexed with Man(alpha1-3)Man | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Jia, N, Jiang, Y.L, Cheng, W, Wang, H.W, Zhou, C.Z, Chen, Y. | | Deposit date: | 2015-05-05 | | Release date: | 2016-01-20 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for receptor recognition and pore formation of a zebrafish aerolysin-like protein.
Embo Rep., 17, 2016
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3GMH
 | | Crystal Structure of the Mad2 Dimer | | Descriptor: | Mitotic spindle assembly checkpoint protein MAD2A, SULFATE ION | | Authors: | Ozkan, E, Luo, X, Machius, M, Yu, H, Deisenhofer, J. | | Deposit date: | 2009-03-13 | | Release date: | 2010-11-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.95 Å) | | Cite: | Structure of an intermediate conformer of the spindle checkpoint protein Mad2.
Proc.Natl.Acad.Sci.USA, 112, 2015
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8HBK
 | | The crystal structure of SARS-CoV-2 3CL protease in complex with Ensitrelvir | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Lin, M. | | Deposit date: | 2022-10-29 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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3F4M
 | | Crystal structure of TIPE2 | | Descriptor: | CHLORIDE ION, Tumor necrosis factor, alpha-induced protein 8-like protein 2 | | Authors: | Zhang, X, Wang, J, Shi, Y. | | Deposit date: | 2008-11-01 | | Release date: | 2009-03-17 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.696 Å) | | Cite: | Crystal structure of TIPE2 provides insights into immune homeostasis
Nat.Struct.Mol.Biol., 16, 2009
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8HOG
 | | Crystal structure of Bcl-2 in complex with sonrotoclax | | Descriptor: | Apoptosis regulator Bcl-2, ~{N}-[4-[(4-methyl-4-oxidanyl-cyclohexyl)methylamino]-3-nitro-phenyl]sulfonyl-4-[2-[(2~{S})-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide | | Authors: | Liu, J, Xu, M, Feng, Y, Hong, Y, Liu, Y. | | Deposit date: | 2022-12-10 | | Release date: | 2024-01-17 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Sonrotoclax overcomes BCL2 G101V mutation-induced venetoclax resistance in preclinical models of hematologic malignancy.
Blood, 143, 2024
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8HOH
 | | Crystal structure of Bcl-2 G101V in complex with sonrotoclax | | Descriptor: | Apoptosis regulator Bcl-2, ~{N}-[4-[(4-methyl-4-oxidanyl-cyclohexyl)methylamino]-3-nitro-phenyl]sulfonyl-4-[2-[(2~{S})-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide | | Authors: | Liu, J, Xu, M, Feng, Y, Hong, Y, Liu, Y. | | Deposit date: | 2022-12-10 | | Release date: | 2024-01-17 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Sonrotoclax overcomes BCL2 G101V mutation-induced venetoclax resistance in preclinical models of hematologic malignancy.
Blood, 143, 2024
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8HOI
 | | Crystal structure of Bcl-2 D103Y in complex with sonrotoclax | | Descriptor: | Apoptosis regulator Bcl-2, FORMIC ACID, ~{N}-[4-[(4-methyl-4-oxidanyl-cyclohexyl)methylamino]-3-nitro-phenyl]sulfonyl-4-[2-[(2~{S})-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide | | Authors: | Liu, J, Xu, M, Feng, Y, Hong, Y, Liu, Y. | | Deposit date: | 2022-12-10 | | Release date: | 2024-01-17 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Sonrotoclax overcomes BCL2 G101V mutation-induced venetoclax resistance in preclinical models of hematologic malignancy.
Blood, 143, 2024
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7K41
 | | Bacterial O-GlcNAcase (OGA) with compound | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine, ACETATE ION, ... | | Authors: | Lane, W, Tjhen, R, Snell, G, Sang, B. | | Deposit date: | 2020-09-14 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization.
J.Med.Chem., 64, 2021
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6KKN
 | | Crystal structure of RuBisCO accumulation factor Raf1 from Anabaena sp. PCC 7120 | | Descriptor: | All5250 protein | | Authors: | Xia, L.Y, Jiang, Y.L, Kong, W.W, Chen, Y, Zhou, C.Z. | | Deposit date: | 2019-07-26 | | Release date: | 2020-05-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Molecular basis for the assembly of RuBisCO assisted by the chaperone Raf1.
Nat.Plants, 6, 2020
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6KKM
 | | Crystal structure of RbcL-Raf1 complex from Anabaena sp. PCC 7120 | | Descriptor: | All5250 protein, Ribulose bisphosphate carboxylase large chain | | Authors: | Xia, L.Y, Jiang, Y.L, Kong, W.W, Chen, Y, Zhou, C.Z. | | Deposit date: | 2019-07-26 | | Release date: | 2020-05-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Molecular basis for the assembly of RuBisCO assisted by the chaperone Raf1.
Nat.Plants, 6, 2020
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1BU3
 | | REFINED CRYSTAL STRUCTURE OF CALCIUM-BOUND SILVER HAKE (PI 4.2) PARVALBUMIN AT 1.65 A. | | Descriptor: | CALCIUM ION, CALCIUM-BINDING PROTEIN | | Authors: | Richardson, R.C, Nelson, D.J, Royer, W.E, Harrington, D.J. | | Deposit date: | 1998-08-30 | | Release date: | 1999-08-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | X-Ray crystal structure and molecular dynamics simulations of silver hake parvalbumin (Isoform B).
Protein Sci., 9, 2000
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5E2O
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8Y87
 | | Structure of HCoV-HKU1C spike in the functionally anchored-1up conformation with 1TMPRSS2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Lu, Y.C, Zhang, X, Wang, H.F, Liu, X.C, Sun, L, Yang, H.T. | | Deposit date: | 2024-02-06 | | Release date: | 2024-07-17 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | TMPRSS2 and glycan receptors synergistically facilitate coronavirus entry.
Cell, 187, 2024
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5E2P
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8Y89
 | | Structure of HCoV-HKU1C spike in the functionally anchored-3up conformation with 2TMPRSS2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Lu, Y.C, Wang, H.F, Zhang, X, Liu, X.C, Sun, L, Yang, H.T. | | Deposit date: | 2024-02-06 | | Release date: | 2024-07-17 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.32 Å) | | Cite: | TMPRSS2 and glycan receptors synergistically facilitate coronavirus entry.
Cell, 187, 2024
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