4HYP
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![BU of 4hyp by Molmil](/molmil-images/mine/4hyp) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | DNA gyrase subunit B, MAGNESIUM ION, N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide | Authors: | Bensen, D.C, Creighton, C.J, Tari, L.W. | Deposit date: | 2012-11-13 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4HZ5
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![BU of 4hz5 by Molmil](/molmil-images/mine/4hz5) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity | Descriptor: | 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde, DNA topoisomerase IV, B subunit | Authors: | Bensen, D.C, Creighton, C.J, Tari, L.W. | Deposit date: | 2012-11-14 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4HY1
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![BU of 4hy1 by Molmil](/molmil-images/mine/4hy1) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | 6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-one, Topoisomerase IV, subunit B | Authors: | Bensen, D.C, Creighton, C.J, Kwan, B, Tari, L.W. | Deposit date: | 2012-11-12 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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6WJ5
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![BU of 6wj5 by Molmil](/molmil-images/mine/6wj5) | Structure of human TRPA1 in complex with inhibitor GDC-0334 | Descriptor: | (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide, Transient receptor potential cation channel subfamily A member 1 | Authors: | Rohou, A, Rouge, L, Arthur, C.P, Volgraf, M, Chen, H. | Deposit date: | 2020-04-11 | Release date: | 2021-02-17 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | A TRPA1 inhibitor suppresses neurogenic inflammation and airway contraction for asthma treatment. J.Exp.Med., 218, 2021
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2Z3D
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![BU of 2z3d by Molmil](/molmil-images/mine/2z3d) | |
2Z3E
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![BU of 2z3e by Molmil](/molmil-images/mine/2z3e) | |
2Z8O
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![BU of 2z8o by Molmil](/molmil-images/mine/2z8o) | Structural basis for the catalytic mechanism of phosphothreonine lyase | Descriptor: | 27.5 kDa virulence protein, L(+)-TARTARIC ACID | Authors: | Chen, L, Wang, H, Gu, L, Huang, N, Zhou, J.M, Chai, J. | Deposit date: | 2007-09-07 | Release date: | 2007-12-18 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis for the catalytic mechanism of phosphothreonine lyase. Nat.Struct.Mol.Biol., 15, 2008
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2Z8M
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![BU of 2z8m by Molmil](/molmil-images/mine/2z8m) | Structural basis for the catalytic mechanism of phosphothreonine lyase | Descriptor: | 27.5 kDa virulence protein | Authors: | Chen, L, Wang, H, Gu, L, Huang, N, Zhou, J.M, Chai, J. | Deposit date: | 2007-09-07 | Release date: | 2007-12-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for the catalytic mechanism of phosphothreonine lyase. Nat.Struct.Mol.Biol., 15, 2008
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6LRU
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![BU of 6lru by Molmil](/molmil-images/mine/6lru) | Marsupenaeus japonicus ferritin mutant (T158H) | Descriptor: | FE (III) ION, Ferritin, IMIDAZOLE, ... | Authors: | Zhao, G, Tan, X, Zhang, T. | Deposit date: | 2020-01-16 | Release date: | 2020-11-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Converting histidine-induced 3D protein arrays in crystals into their 3D analogues in solution by metal coordination cross-linking. Commun Chem, 2020
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6LRV
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2Z8P
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![BU of 2z8p by Molmil](/molmil-images/mine/2z8p) | Structural basis for the catalytic mechanism of phosphothreonine lyase | Descriptor: | (GLY)(GLU)(ALA)(TPO)(VAL)(PTR)(ALA), 27.5 kDa virulence protein | Authors: | Chen, L, Wang, H, Gu, L, Huang, N, Zhou, J.M, Chai, J. | Deposit date: | 2007-09-07 | Release date: | 2007-12-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis for the catalytic mechanism of phosphothreonine lyase. Nat.Struct.Mol.Biol., 15, 2008
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7KW1
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![BU of 7kw1 by Molmil](/molmil-images/mine/7kw1) | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-3 | Descriptor: | (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | Authors: | Skene, R. | Deposit date: | 2020-11-29 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route. J.Med.Chem., 64, 2021
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7KVX
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![BU of 7kvx by Molmil](/molmil-images/mine/7kvx) | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN 1 | Descriptor: | (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | Authors: | Skene, R. | Deposit date: | 2020-11-29 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route. J.Med.Chem., 64, 2021
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7KVZ
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![BU of 7kvz by Molmil](/molmil-images/mine/7kvz) | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-2 | Descriptor: | (2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | Authors: | Skene, R.J. | Deposit date: | 2020-11-29 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route. J.Med.Chem., 64, 2021
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6LS2
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6LRW
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![BU of 6lrw by Molmil](/molmil-images/mine/6lrw) | |
2Z3C
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![BU of 2z3c by Molmil](/molmil-images/mine/2z3c) | |
2Z8N
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![BU of 2z8n by Molmil](/molmil-images/mine/2z8n) | Structural basis for the catalytic mechanism of phosphothreonine lyase | Descriptor: | 27.5 kDa virulence protein, SULFATE ION | Authors: | Chen, L, Wang, H, Gu, L, Huang, N, Zhou, J.M, Chai, J. | Deposit date: | 2007-09-07 | Release date: | 2007-12-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis for the catalytic mechanism of phosphothreonine lyase. Nat.Struct.Mol.Biol., 15, 2008
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4O1V
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![BU of 4o1v by Molmil](/molmil-images/mine/4o1v) | SPOP Promotes Tumorigenesis by Acting as a Key Regulatory Hub in Kidney Cancer | Descriptor: | Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN, Speckle-type POZ protein | Authors: | Calabrese, M.F, Watson, E.R, Schulman, B.A. | Deposit date: | 2013-12-16 | Release date: | 2014-04-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | SPOP Promotes Tumorigenesis by Acting as a Key Regulatory Hub in Kidney Cancer. Cancer Cell, 25, 2014
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7KTQ
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![BU of 7ktq by Molmil](/molmil-images/mine/7ktq) | Nucleosome from a dimeric PRC2 bound to a nucleosome | Descriptor: | 601 DNA (167-MER), Histone H2A, Histone H2B, ... | Authors: | Grau, D.J, Armache, K.J. | Deposit date: | 2020-11-24 | Release date: | 2021-02-03 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structures of monomeric and dimeric PRC2:EZH1 reveal flexible modules involved in chromatin compaction. Nat Commun, 12, 2021
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6XOG
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![BU of 6xog by Molmil](/molmil-images/mine/6xog) | Structure of SUMO1-ML786519 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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6XOH
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![BU of 6xoh by Molmil](/molmil-images/mine/6xoh) | Structure of SUMO1-ML00789344 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.226 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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6XOI
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![BU of 6xoi by Molmil](/molmil-images/mine/6xoi) | Structure of SUMO1-ML00752641 adduct bound to SAE | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | Authors: | Sintchak, M, Lane, W, Bump, N. | Deposit date: | 2020-07-07 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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5DAJ
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![BU of 5daj by Molmil](/molmil-images/mine/5daj) | Crystal structure of NalD, the secondary repressor of MexAB-OprM multidrug efflux pump in Pseudomonas aeruginosa | Descriptor: | NalD | Authors: | Chen, W.Z, Wang, D, Huang, S.Q, Hu, Q.Y, Liu, X.C, Gan, J.H, Chen, H. | Deposit date: | 2015-08-20 | Release date: | 2016-04-20 | Last modified: | 2023-04-12 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Novobiocin binding to NalD induces the expression of the MexAB-OprM pump in Pseudomonas aeruginosa Mol.Microbiol., 100, 2016
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8TQD
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![BU of 8tqd by Molmil](/molmil-images/mine/8tqd) | NF-Kappa-B1 Bound with a Covalent Inhibitor | Descriptor: | 1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(E)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide, Nuclear factor NF-kappa-B p105 subunit | Authors: | Hilbert, B.J. | Deposit date: | 2023-08-07 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | DrugMap: A quantitative pan-cancer analysis of cysteine ligandability. Cell, 187, 2024
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