5QCL
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![BU of 5qcl by Molmil](/molmil-images/mine/5qcl) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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8SMI
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![BU of 8smi by Molmil](/molmil-images/mine/8smi) | Crystal structure of antibody WRAIR-2123 in complex with SARS-CoV-2 receptor binding domain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, WRAIR-2123 Fab heavy chain, ... | Authors: | Sankhala, R.S, Jensen, J.L, Joyce, M.G. | Deposit date: | 2023-04-26 | Release date: | 2023-12-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Antibody targeting of conserved sites of vulnerability on the SARS-CoV-2 spike receptor-binding domain. Structure, 32, 2024
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5QQP
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![BU of 5qqp by Molmil](/molmil-images/mine/5qqp) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-05-20 | Release date: | 2019-09-18 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability. Bioorg.Med.Chem.Lett., 29, 2019
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5QCN
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![BU of 5qcn by Molmil](/molmil-images/mine/5qcn) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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8ROX
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![BU of 8rox by Molmil](/molmil-images/mine/8rox) | Structure of the human DDB1-DDA1-DCAF15 E3 ubiquitin ligase bound to compound furan 12 | Descriptor: | 5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-~{N},~{N},3-trimethyl-furan-2-carboxamide;ethane, DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, ... | Authors: | Shilliday, F, Lucas, S.C.C, Richter, M, Michaelides, I.N, Fusani, L. | Deposit date: | 2024-01-12 | Release date: | 2024-04-03 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Optimization of Potent Ligands for the E3 Ligase DCAF15 and Evaluation of Their Use in Heterobifunctional Degraders. J.Med.Chem., 67, 2024
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8ROY
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![BU of 8roy by Molmil](/molmil-images/mine/8roy) | Structure of the human DDB1-DDA1-DCAF15 E3 ubiquitin ligase bound to compound furan 24 | Descriptor: | 1-[5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-3-methyl-furan-2-yl]carbonyl-~{N}-methyl-piperidine-4-carboxamide, DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, ... | Authors: | Shilliday, F, Lucas, S.C.C, Richter, M, Michaelides, I.N, Fusani, L. | Deposit date: | 2024-01-12 | Release date: | 2024-04-03 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Optimization of Potent Ligands for the E3 Ligase DCAF15 and Evaluation of Their Use in Heterobifunctional Degraders. J.Med.Chem., 67, 2024
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5NTI
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![BU of 5nti by Molmil](/molmil-images/mine/5nti) | |
5NTN
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![BU of 5ntn by Molmil](/molmil-images/mine/5ntn) | Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds | Descriptor: | (5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione, Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1 | Authors: | Kallen, J. | Deposit date: | 2017-04-28 | Release date: | 2017-06-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds. ChemMedChem, 12, 2017
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8SGU
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![BU of 8sgu by Molmil](/molmil-images/mine/8sgu) | Crystal structure of the SARS-CoV-2 receptor binding domain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Sankhala, R.S, Jensen, J.L, Joyce, M.G. | Deposit date: | 2023-04-13 | Release date: | 2023-12-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Antibody targeting of conserved sites of vulnerability on the SARS-CoV-2 spike receptor-binding domain. Structure, 32, 2024
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5QQO
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![BU of 5qqo by Molmil](/molmil-images/mine/5qqo) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | Authors: | Sheriff, S. | Deposit date: | 2019-05-20 | Release date: | 2019-09-18 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability. Bioorg.Med.Chem.Lett., 29, 2019
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5QTT
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![BU of 5qtt by Molmil](/molmil-images/mine/5qtt) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-10-16 | Release date: | 2019-12-25 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups. J.Med.Chem., 63, 2019
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5QTU
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![BU of 5qtu by Molmil](/molmil-images/mine/5qtu) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-10-16 | Release date: | 2019-12-25 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups. J.Med.Chem., 63, 2019
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5QTW
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![BU of 5qtw by Molmil](/molmil-images/mine/5qtw) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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5QTV
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![BU of 5qtv by Molmil](/molmil-images/mine/5qtv) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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5QTX
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![BU of 5qtx by Molmil](/molmil-images/mine/5qtx) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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5QTY
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![BU of 5qty by Molmil](/molmil-images/mine/5qty) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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4EQQ
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![BU of 4eqq by Molmil](/molmil-images/mine/4eqq) | Structure of Ltp, a superinfection exclusion protein from the Streptococcus thermophilus temperate phage TP-J34 | Descriptor: | PHOSPHATE ION, Putative host cell surface-exposed lipoprotein, SULFATE ION | Authors: | Bebeacua, C, Lorenzo, C, Blangy, S, Spinelli, S, Heller, K, Cambillau, C. | Deposit date: | 2012-04-19 | Release date: | 2013-06-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | X-ray structure of a superinfection exclusion lipoprotein from phage TP-J34 and identification of the tape measure protein as its target. Mol.Microbiol., 89, 2013
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7MEQ
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![BU of 7meq by Molmil](/molmil-images/mine/7meq) | Crystal structure of human TMPRSS2 in complex with Nafamostat | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, Transmembrane protease serine 2, ... | Authors: | Fraser, B, Beldar, S, Hutchinson, A, Li, Y, Seitova, A, Edwards, A.M, Benard, F, Arrowsmith, C.H, Halabelian, L, Structural Genomics Consortium (SGC) | Deposit date: | 2021-04-07 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure and activity of human TMPRSS2 protease implicated in SARS-CoV-2 activation. Nat.Chem.Biol., 18, 2022
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5O0W
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![BU of 5o0w by Molmil](/molmil-images/mine/5o0w) | Crystal structure of the complex between Nb474 and Trypanosoma congolense fructose-1,6-bisphosphate aldolase | Descriptor: | Fructose-bisphosphate aldolase, GLYCEROL, Nb474 | Authors: | Pinto, J, Magez, S, Sterckx, Y. | Deposit date: | 2017-05-17 | Release date: | 2017-09-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Structural basis for the high specificity of a Trypanosoma congolense immunoassay targeting glycosomal aldolase. PLoS Negl Trop Dis, 11, 2017
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6FPG
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![BU of 6fpg by Molmil](/molmil-images/mine/6fpg) | Structure of the Ustilago maydis chorismate mutase 1 in complex with a Zea mays kiwellin | Descriptor: | CITRIC ACID, Chromosome 16, whole genome shotgun sequence, ... | Authors: | Altegoer, F, Steinchen, W, Bange, G. | Deposit date: | 2018-02-09 | Release date: | 2019-01-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A kiwellin disarms the metabolic activity of a secreted fungal virulence factor. Nature, 565, 2019
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5E2P
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![BU of 5e2p by Molmil](/molmil-images/mine/5e2p) | |
4CT1
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![BU of 4ct1 by Molmil](/molmil-images/mine/4ct1) | Human PDK1-PKCzeta Kinase Chimera in Complex with Allosteric Compound PS315 Bound to the PIF-Pocket | Descriptor: | (2Z)-3-(biphenyl-4-yl)-5-(4-chlorophenyl)pent-2-enoic acid, 3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Schulze, J.O, Zhang, H, Lopez-Garcia, L.A, Biondi, R.M. | Deposit date: | 2014-03-11 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Molecular Mechanism of Regulation of the Atypical Protein Kinase C by N-Terminal Domains and an Allosteric Small Compound. Chem.Biol., 21, 2014
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5HH4
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![BU of 5hh4 by Molmil](/molmil-images/mine/5hh4) | |
7KID
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![BU of 7kid by Molmil](/molmil-images/mine/7kid) | PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 72 | Descriptor: | (1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol, 1,2-ETHANEDIOL, Methylosome protein 50, ... | Authors: | Palte, R.L. | Deposit date: | 2020-10-23 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The Discovery of Two Novel Classes of 5,5-Bicyclic Nucleoside-Derived PRMT5 Inhibitors for the Treatment of Cancer. J.Med.Chem., 64, 2021
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7KIC
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![BU of 7kic by Molmil](/molmil-images/mine/7kic) | PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 34 | Descriptor: | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol, 1,2-ETHANEDIOL, Methylosome protein 50, ... | Authors: | Palte, R.L. | Deposit date: | 2020-10-23 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | The Discovery of Two Novel Classes of 5,5-Bicyclic Nucleoside-Derived PRMT5 Inhibitors for the Treatment of Cancer. J.Med.Chem., 64, 2021
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