7THS
 
 | | Macrocyclic plasmin inhibitor | | Descriptor: | (2S)-butane-1,2-diol, (6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide, Plasminogen, ... | | Authors: | Guojie, W. | | Deposit date: | 2022-01-12 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors.
Chemmedchem, 18, 2023
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4GPJ
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a isoxazolylbenzimidazole ligand | | Descriptor: | (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Heightman, T.D, Brennan, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-08-21 | | Release date: | 2012-10-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The design and synthesis of 5- and 6-isoxazolylbenzimidazoles as selective inhibitors of the BET bromodomains.
Medchemcomm, 4, 2013
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4M9S
 | | crystal structure of CED-4 bound CED-3 fragment | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CED-3 fragment, Cell death protein 4, ... | | Authors: | Huang, W.J, Jinag, T.Y, Choi, W.Y, Wang, J.W, Shi, Y.G. | | Deposit date: | 2013-08-15 | | Release date: | 2013-10-23 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (3.207 Å) | | Cite: | Mechanistic insights into CED-4-mediated activation of CED-3.
Genes Dev., 27, 2013
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4M9R
 | | Crystal structure of CED-3 | | Descriptor: | Cell death protein 3 | | Authors: | Xu, Y, Jeffrey, P.D, Shi, Y.G. | | Deposit date: | 2013-08-15 | | Release date: | 2013-10-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.656 Å) | | Cite: | Mechanistic insights into CED-4-mediated activation of CED-3
Genes Dev., 27, 2013
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5LAR
 | | Crystal structure of p38 alpha MAPK14 in complex with VPC00628 | | Descriptor: | 5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Petersen, L.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-14 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Novel p38alpha MAP kinase inhibitors identified from yoctoReactor DNA-encoded small molecule library
Medchemcomm, 7, 2016
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6BR5
 | | N2 neuraminidase in complex with a novel antiviral compound | | Descriptor: | (1R)-4-acetamido-1,5-anhydro-3-carbamimidamido-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Li, L.H, Ve, T, Pascolutti, M, Hadhazi, A, Bailly, B, Thomson, R.J, Gao, G.F, von Itzstein, M. | | Deposit date: | 2017-11-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.0379076 Å) | | Cite: | A Sulfonozanamivir Analogue Has Potent Anti-influenza Virus Activity.
ChemMedChem, 13, 2018
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8GJV
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6BZ2
 | | Crystal structure of wild-type HIV-1 protease with a novel HIV-1 inhibitor GRL-14213A of 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2017-12-22 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Design of Highly Potent, Dual-Acting and Central-Nervous-System-Penetrating HIV-1 Protease Inhibitors with Excellent Potency against Multidrug-Resistant HIV-1 Variants.
ChemMedChem, 13, 2018
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7R60
 | | BTK in complex with 18A | | Descriptor: | 2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2021-06-22 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity.
Chemmedchem, 16, 2021
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7R61
 | | BTK in complex with 25A | | Descriptor: | 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2021-06-22 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity.
Chemmedchem, 16, 2021
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8BDL
 | | VCB in complex with compound 27 | | Descriptor: | (2~{S},4~{R})-~{N}-[(1~{S})-1-[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-19 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.295 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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8BDJ
 | | VCB in complex with compound 30 | | Descriptor: | (2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-19 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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6BR6
 | | N2 neuraminidase in complex with a novel antiviral compound | | Descriptor: | (1R)-4-acetamido-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Li, L.H, Ve, T, Pascolutti, M, Hadhazi, A, Bailly, B, Thomson, R.J, Gao, G.F, von Itzstein, M. | | Deposit date: | 2017-11-30 | | Release date: | 2018-03-07 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.03983879 Å) | | Cite: | A Sulfonozanamivir Analogue Has Potent Anti-influenza Virus Activity.
ChemMedChem, 13, 2018
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8BDO
 | | VCB in complex with compound 21 | | Descriptor: | (2~{S},4~{R})-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{N}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-19 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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8BEB
 | | Ternary complex between VCB, BRD4-BD1 and PROTAC 49 | | Descriptor: | (2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-21 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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8BDX
 | | Ternary complex between VCB, BRD4-BD2 and PROTAC 48 | | Descriptor: | (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-20 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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4A16
 | | Structure of mouse Acetylcholinesterase complex with Huprine derivative | | Descriptor: | (1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-TRIAZOL-4-YL)METHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Carletti, E, Colletier, J.P, Nachon, F, Weik, M, Ronco, C, Jean, L, Renard, P.Y. | | Deposit date: | 2011-09-14 | | Release date: | 2012-03-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Huprine Derivatives as Sub-Nanomolar Human Acetylcholinesterase Inhibitors: From Rational Design to Validation by X-Ray Crystallography.
Chemmedchem, 7, 2012
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5XK0
 | | Structure of 8-mer DNA2 | | Descriptor: | DNA (5'-D(*GP*CP*CP*CP*GP*AP*GP*C)-3') | | Authors: | Liu, H.H, Gan, J.H. | | Deposit date: | 2017-05-04 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.451 Å) | | Cite: | A DNA Structure Containing AgI -Mediated G:G and C:C Base Pairs
Angew. Chem. Int. Ed. Engl., 56, 2017
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5XK1
 | | Structure of 8-mer DNA3 | | Descriptor: | DNA (5'-D(*GP*GP*AP*GP*CP*CP*CP*C)-3') | | Authors: | Liu, H.H, Gan, J.H. | | Deposit date: | 2017-05-04 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | A DNA Structure Containing AgI -Mediated G:G and C:C Base Pairs.
Angew. Chem. Int. Ed. Engl., 56, 2017
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8Q19
 | | The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide | | Descriptor: | 2-but-2-ynyl-1,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-sulfonamide, Carbonic anhydrase 9, GLYCEROL, ... | | Authors: | Leitans, J, Tars, K. | | Deposit date: | 2023-07-31 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Structural Basis of Saccharin Derivative Inhibition of Carbonic Anhydrase IX.
Chemmedchem, 18, 2023
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8Q18
 | | The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide | | Descriptor: | 1,1,3-tris(oxidanylidene)-2-(2-phenylethyl)-1,2-benzothiazole-6-sulfonamide, Carbonic anhydrase 9, GLYCEROL, ... | | Authors: | Leitans, J, Tars, K. | | Deposit date: | 2023-07-31 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Structural Basis of Saccharin Derivative Inhibition of Carbonic Anhydrase IX.
Chemmedchem, 18, 2023
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8Q1A
 | | The Crystal Structure of Human Carbonic Anhydrase IX in Complex with inhibitor | | Descriptor: | 1,1,3-tris(oxidanylidene)-2-pentyl-1,2-benzothiazole-6-sulfonamide, Carbonic anhydrase 9, GLYCEROL, ... | | Authors: | Leitans, J, Tars, K. | | Deposit date: | 2023-07-31 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural Basis of Saccharin Derivative Inhibition of Carbonic Anhydrase IX.
Chemmedchem, 18, 2023
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6YT2
 | | Crystal Structure of human monoamine oxidase B in complex with Diphenylene iodonium (DPI) | | Descriptor: | Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Iacovino, L.G, Reis, J, Mai, A, Mattevi, A, Binda, C. | | Deposit date: | 2020-04-23 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Diphenylene Iodonium Is a Noncovalent MAO Inhibitor: A Biochemical and Structural Analysis.
Chemmedchem, 15, 2020
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5XJZ
 | | Structure of DNA1-Ag complex | | Descriptor: | DNA (5'-D(*GP*CP*AP*CP*GP*CP*GP*C)-3'), SILVER ION, SPERMINE | | Authors: | Liu, H.H, Gan, J.H. | | Deposit date: | 2017-05-04 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | A DNA Structure Containing AgI -Mediated G:G and C:C Base Pairs
Angew. Chem. Int. Ed. Engl., 56, 2017
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6ZBO
 | | HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with 1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol (Molidustat) | | Descriptor: | 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol, CHLORIDE ION, Egl nine homolog 1, ... | | Authors: | Figg Jr, W.D, McDonough, M.A, Nakashima, Y, Holt-Martyn, J.P, Schofield, C.J. | | Deposit date: | 2020-06-08 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat.
Chemmedchem, 16, 2021
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