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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5EXN
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![BU of 5exn by Molmil](/molmil-images/mine/5exn) | FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | Authors: | Sheriff, S. | Deposit date: | 2015-11-23 | Release date: | 2016-04-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group Bioorg.Med.Chem., 24, 2016
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5EXL
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![BU of 5exl by Molmil](/molmil-images/mine/5exl) | |
5EXM
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![BU of 5exm by Molmil](/molmil-images/mine/5exm) | |
4R6R
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![BU of 4r6r by Molmil](/molmil-images/mine/4r6r) | Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity. | Descriptor: | 1,2-ETHANEDIOL, 4-nitrophenyl beta-D-galactopyranoside, Agglutinin alpha chain, ... | Authors: | Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M. | Deposit date: | 2014-08-26 | Release date: | 2015-02-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity. Acta Crystallogr.,Sect.D, 71, 2015
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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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3LMG
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![BU of 3lmg by Molmil](/molmil-images/mine/3lmg) | Crystal structure of the ERBB3 kinase domain in complex with AMP-PNP | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Receptor tyrosine-protein kinase erbB-3 | Authors: | Shi, F, Lemmon, M.A. | Deposit date: | 2010-01-30 | Release date: | 2010-04-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | ErbB3/HER3 intracellular domain is competent to bind ATP and catalyze autophosphorylation. Proc.Natl.Acad.Sci.USA, 107, 2010
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8QW7
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![BU of 8qw7 by Molmil](/molmil-images/mine/8qw7) | Crystal Structure of compound 4 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB | Descriptor: | (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Zollman, D, Farnaby, W, Ciulli, A. | Deposit date: | 2023-10-18 | Release date: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Targeting cancer with small molecule pan-KRAS degraders Biorxiv, 2023
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8QU8
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![BU of 8qu8 by Molmil](/molmil-images/mine/8qu8) | PROTAC-mediated complex of KRAS with VHL/Elongin-B/Elongin-C/Cullin-2/Rbx1 | Descriptor: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | Authors: | Fischer, G, Peter, D, Arce-Solano, S. | Deposit date: | 2023-10-14 | Release date: | 2023-12-06 | Last modified: | 2024-01-24 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Targeting cancer with small molecule pan-KRAS degraders Biorxiv, 2023
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8QVU
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![BU of 8qvu by Molmil](/molmil-images/mine/8qvu) | Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex | Descriptor: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Wijaya, A.J, Zollman, D, Farnaby, W, Ciulli, A. | Deposit date: | 2023-10-18 | Release date: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Targeting cancer with small molecule pan-KRAS degraders Biorxiv, 2023
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8QUG
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![BU of 8qug by Molmil](/molmil-images/mine/8qug) | KRAS-G12C in Complex with Compound 1 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Fischer, G, Kratochvil, B. | Deposit date: | 2023-10-16 | Release date: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Targeting cancer with small molecule pan-KRAS degraders Biorxiv, 2023
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8QW6
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![BU of 8qw6 by Molmil](/molmil-images/mine/8qw6) | Crystal Structure of compound 3 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB | Descriptor: | (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Zollman, D, Farnaby, W, Ciulli, A. | Deposit date: | 2023-10-18 | Release date: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Targeting cancer with small molecule pan-KRAS degraders Biorxiv, 2023
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6SBA
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![BU of 6sba by Molmil](/molmil-images/mine/6sba) | Crystal Structure of mTEAD with a VGL4 Tertiary Structure Mimetic | Descriptor: | ACETYL GROUP, GLYCEROL, Transcriptional enhancer factor TEF-3, ... | Authors: | Adihou, H, Grossmann, T.N, Waldmann, H, Gasper, R. | Deposit date: | 2019-07-19 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | A protein tertiary structure mimetic modulator of the Hippo signalling pathway. Nat Commun, 11, 2020
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3CVF
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![BU of 3cvf by Molmil](/molmil-images/mine/3cvf) | Crystal Structure of the carboxy terminus of Homer3 | Descriptor: | Homer protein homolog 3 | Authors: | Hayashi, M.K, Stearns, M.H, Giannini, V, Xu, R.-M, Sala, C, Hayashi, Y. | Deposit date: | 2008-04-18 | Release date: | 2009-03-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | The postsynaptic density proteins Homer and Shank form a polymeric network structure. Cell(Cambridge,Mass.), 137, 2009
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3CKV
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![BU of 3ckv by Molmil](/molmil-images/mine/3ckv) | Crystal Structure of a Mycobacterial Protein | Descriptor: | GLYCEROL, Putative uncharacterized protein, SULFATE ION, ... | Authors: | Marland, Z, Rossjohn, J. | Deposit date: | 2008-03-17 | Release date: | 2008-07-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of a UDP-glucose-specific glycosyltransferase from a Mycobacterium species. J.Biol.Chem., 283, 2008
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3CKQ
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![BU of 3ckq by Molmil](/molmil-images/mine/3ckq) | Crystal Structure of a Mycobacterial Protein | Descriptor: | MANGANESE (II) ION, Putative uncharacterized protein, SULFATE ION, ... | Authors: | Marland, Z, Rossjohn, J. | Deposit date: | 2008-03-16 | Release date: | 2008-07-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structure of a UDP-glucose-specific glycosyltransferase from a Mycobacterium species. J.Biol.Chem., 283, 2008
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3CVE
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![BU of 3cve by Molmil](/molmil-images/mine/3cve) | Crystal Structure of the carboxy terminus of Homer1 | Descriptor: | Homer protein homolog 1 | Authors: | Hayashi, M.K, Stearns, M.H, Giannini, V, Xu, R.-M, Sala, C, Hayashi, Y. | Deposit date: | 2008-04-18 | Release date: | 2009-03-31 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | The postsynaptic density proteins Homer and Shank form a polymeric network structure. Cell(Cambridge,Mass.), 137, 2009
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3CKO
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![BU of 3cko by Molmil](/molmil-images/mine/3cko) | Crystal Structure of a Mycobacterial Protein | Descriptor: | GLYCEROL, Putative uncharacterized protein, SULFATE ION, ... | Authors: | Marland, Z, Rossjohn, J. | Deposit date: | 2008-03-16 | Release date: | 2008-07-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of a UDP-glucose-specific glycosyltransferase from a Mycobacterium species. J.Biol.Chem., 283, 2008
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3D6N
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![BU of 3d6n by Molmil](/molmil-images/mine/3d6n) | Crystal Structure of Aquifex Dihydroorotase Activated by Aspartate Transcarbamoylase | Descriptor: | Aspartate carbamoyltransferase, CITRATE ANION, Dihydroorotase, ... | Authors: | Edwards, B.F.P. | Deposit date: | 2008-05-20 | Release date: | 2009-01-20 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Dihydroorotase from the hyperthermophile Aquifiex aeolicus is activated by stoichiometric association with aspartate transcarbamoylase and forms a one-pot reactor for pyrimidine biosynthesis. Biochemistry, 48, 2009
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3CKN
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![BU of 3ckn by Molmil](/molmil-images/mine/3ckn) | Crystal Structure of a Mycobacterial Protein | Descriptor: | MANGANESE (II) ION, Putative uncharacterized protein, SULFATE ION, ... | Authors: | Marland, Z, Rossjohn, J. | Deposit date: | 2008-03-16 | Release date: | 2008-07-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of a UDP-glucose-specific glycosyltransferase from a Mycobacterium species. J.Biol.Chem., 283, 2008
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3CKJ
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![BU of 3ckj by Molmil](/molmil-images/mine/3ckj) | Crystal Structure of a Mycobacterial Protein | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, CITRIC ACID, PHOSPHATE ION, ... | Authors: | Marland, Z, Rossjohn, J. | Deposit date: | 2008-03-15 | Release date: | 2008-07-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of a UDP-glucose-specific glycosyltransferase from a Mycobacterium species. J.Biol.Chem., 283, 2008
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