8T9V
| RTA-RUNT-59 complex structure | Descriptor: | (9aP)-7-fluoro-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid, NONAETHYLENE GLYCOL, Ricin | Authors: | Rudolph, M.J, Tumer, N. | Deposit date: | 2023-06-26 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.945 Å) | Cite: | Structure-based design and optimization of a new class of small molecule inhibitors targeting the P-stalk binding pocket of ricin. Bioorg.Med.Chem., 100, 2024
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8TAB
| RTA-PD00589 | Descriptor: | 1,2-ETHANEDIOL, 4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid, CHLORIDE ION, ... | Authors: | Rudolph, M.J, Tumer, N. | Deposit date: | 2023-06-27 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Structure-based design and optimization of a new class of small molecule inhibitors targeting the P-stalk binding pocket of ricin. Bioorg.Med.Chem., 100, 2024
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6KIK
| Crystal structure of a thermostable aldo-keto reductase Tm1743 in complex with inhibitor tolrestat | Descriptor: | Oxidoreductase, aldo/keto reductase family, TOLRESTAT | Authors: | Zhang, C.Y, Liu, X.M, Wang, C, Tang, W.R. | Deposit date: | 2019-07-18 | Release date: | 2019-09-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima. Febs Lett., 594, 2020
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6KIY
| Crystal structure of a thermostable aldo-keto reductase Tm1743 in complex with inhibitor Epalrestat | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Oxidoreductase, aldo/keto reductase family, ... | Authors: | Zhang, C.Y, Liu, X.M, Wang, C, Min, Z.Z, Xu, X.L. | Deposit date: | 2019-07-20 | Release date: | 2019-09-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima. Febs Lett., 594, 2020
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8HPB
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3NER
| Structure of Human Type B Cytochrome b5 | Descriptor: | Cytochrome b5 type B, MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Terzyan, S, Zhang, C, Rivera, M, Benson, D.B. | Deposit date: | 2010-06-09 | Release date: | 2011-05-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Accommodating a Non-Conservative Internal Mutation by Water-Mediated Hydrogen-Bonding Between beta-Sheet Strands: A Comparison of Human and Rat Type B (Mitochondrial) Cytochrome b5 Biochemistry, 50, 2011
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8HQB
| NMR Structure of OsCIE1-Ubox | Descriptor: | U-box domain-containing protein 12 | Authors: | Zhang, Y, Yu, C.Z, Lan, W.X. | Deposit date: | 2022-12-13 | Release date: | 2023-12-20 | Last modified: | 2024-06-12 | Method: | SOLUTION NMR | Cite: | Release of a ubiquitin brake activates OsCERK1-triggered immunity in rice. Nature, 629, 2024
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3D4L
| Human dipeptidyl peptidase IV/CD26 in complex with a novel inhibitor | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G. | Deposit date: | 2008-05-14 | Release date: | 2008-07-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of new binding elements in DPP-4 inhibition and their applications in novel DPP-4 inhibitor design. Bioorg.Med.Chem.Lett., 18, 2008
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4RF2
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5LBS
| structural basis of Zika and Dengue virus potent antibody cross-neutralization | Descriptor: | 1,2-ETHANEDIOL, BROADLY NEUTRALIZING HUMAN ANTIBODY EDE1 C8, SULFATE ION, ... | Authors: | Vaney, M.C, Rouvinski, A, Barba-Spaeth, G, Rey, F.A. | Deposit date: | 2016-06-17 | Release date: | 2016-07-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Structural basis of potent Zika-dengue virus antibody cross-neutralization. Nature, 536, 2016
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5L2Y
| Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,20-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl] cyclobutane-1-carboxylic acid | Descriptor: | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | Authors: | Wei, A. | Deposit date: | 2016-08-02 | Release date: | 2016-09-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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5UJ4
| Crystal structure of the KPC-2 beta-lactamase complexed with hydrolyzed faropenem | Descriptor: | (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2017-01-16 | Release date: | 2017-04-26 | Last modified: | 2019-12-11 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Molecular Basis of Substrate Recognition and Product Release by the Klebsiella pneumoniae Carbapenemase (KPC-2). J. Med. Chem., 60, 2017
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5L2Z
| Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid | Descriptor: | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | Authors: | Wei, A. | Deposit date: | 2016-08-02 | Release date: | 2016-09-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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6KY6
| Crystal structure of a thermostable aldo-keto reductase Tm1743 in complexs with inhibitor epalrestat in space group P3221cc | Descriptor: | 2,5-diketo-D-gluconic acid reductase, CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Zhang, C.Y, Min, Z.Z, Liu, X.M, Wang, C, Tang, W.R. | Deposit date: | 2019-09-16 | Release date: | 2019-10-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima. Febs Lett., 594, 2020
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4RF4
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8U8F
| GPR3 Orphan G-coupled Protein Receptor in complex with Dominant Negative Gs. | Descriptor: | G-protein coupled receptor 3, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Russell, I.C, Belousoff, M.J, Sexton, P. | Deposit date: | 2023-09-17 | Release date: | 2024-03-06 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.49 Å) | Cite: | Lipid-Dependent Activation of the Orphan G Protein-Coupled Receptor, GPR3. Biochemistry, 63, 2024
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5BQX
| Crystal structure of human STING in complex with 3'2'-cGAMP | Descriptor: | 3'2'-cGAMP, Stimulator of interferon genes protein | Authors: | Wu, J, Zhang, X, Chen, Z.J, Chen, C. | Deposit date: | 2015-05-29 | Release date: | 2015-06-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular basis for the specific recognition of the metazoan cyclic GMP-AMP by the innate immune adaptor protein STING. Proc.Natl.Acad.Sci.USA, 112, 2015
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4RPA
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6MDU
| Crystal structure of NDM-1 with compound 7 | Descriptor: | 1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide, GLYCEROL, Metallo-beta-lactamase type 2, ... | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-09-05 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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5LYY
| Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | Descriptor: | 3-[2-(4-fluoranylphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione, Platelet-activating factor acetylhydrolase | Authors: | Woolford, A, Day, P. | Deposit date: | 2016-09-29 | Release date: | 2016-12-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
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5LZ9
| Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | Descriptor: | 2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase, ... | Authors: | Woolford, A, Day, P. | Deposit date: | 2016-09-29 | Release date: | 2016-12-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
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8WGV
| BA.2(S375) Spike (S6P)/hACE2 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | Authors: | Wei, X, Zhang, Z. | Deposit date: | 2023-09-22 | Release date: | 2024-02-28 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (2.92 Å) | Cite: | The receptor binding domain of SARS-CoV-2 Omicron subvariants targets Siglec-9 to decrease its immunogenicity by preventing macrophage phagocytosis. Nat.Immunol., 25, 2024
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8WGW
| Local refinement of RBD-ACE2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | Authors: | Wei, X, Zhang, Z. | Deposit date: | 2023-09-22 | Release date: | 2024-02-28 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | The receptor binding domain of SARS-CoV-2 Omicron subvariants targets Siglec-9 to decrease its immunogenicity by preventing macrophage phagocytosis. Nat.Immunol., 25, 2024
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5LZ5
| Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | Descriptor: | 2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase | Authors: | Woolford, A.J.A, Day, P.J. | Deposit date: | 2016-09-29 | Release date: | 2016-12-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
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8JLP
| Ralmitaront(RO-6889450)-bound hTAAR1-Gs protein complex | Descriptor: | 5-ethyl-4-methyl-~{N}-[4-[(2~{S})-morpholin-2-yl]phenyl]-1~{H}-pyrazole-3-carboxamide, Gs, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.23 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
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