6Y4N
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![BU of 6y4n by Molmil](/molmil-images/mine/6y4n) | Structure of Tubulin Tyrosine Ligase in Complex with Tb116 | Descriptor: | (2~{R})-1-methylpiperidine-2-carboxylic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Gavrilyuk, J, Nocek, B, Rigol, S, Nicolaou, K.C, Stoll, V. | Deposit date: | 2020-02-21 | Release date: | 2021-03-31 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.852 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Tubulysin Analogues, Linker-Drugs, and Antibody-Drug Conjugates, Insights into Structure-Activity Relationships, and Tubulysin-Tubulin Binding Derived from X-ray Crystallographic Analysis. J.Org.Chem., 86, 2021
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9RSA
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6OSY
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6OT1
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8BN6
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![BU of 8bn6 by Molmil](/molmil-images/mine/8bn6) | Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL3021 | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-morpholin-4-yl-1,3-benzothiazole-6-carboxylic acid, CALCIUM ION, DNA gyrase subunit B | Authors: | Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | Deposit date: | 2022-11-12 | Release date: | 2023-03-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | New Dual Inhibitors of Bacterial Topoisomerases with Broad-Spectrum Antibacterial Activity and In Vivo Efficacy against Vancomycin-Intermediate Staphylococcus aureus . J.Med.Chem., 66, 2023
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4K6A
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![BU of 4k6a by Molmil](/molmil-images/mine/4k6a) | Revised Crystal Structure of apo-form of Triosephosphate Isomerase (tpiA) from Escherichia coli at 1.8 Angstrom Resolution. | Descriptor: | SODIUM ION, Triosephosphate isomerase | Authors: | Minasov, G, Kuhn, M, Halavaty, A, Shuvalova, L, Dubrovska, I, Winsor, J, Grimshaw, S, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2013-04-15 | Release date: | 2013-05-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural, kinetic and proteomic characterization of acetyl phosphate-dependent bacterial protein acetylation. PLoS ONE, 9, 2014
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4K60
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![BU of 4k60 by Molmil](/molmil-images/mine/4k60) | Crystal Structure of Human Chymase in Complex with Fragment 6-bromo-1,3-dihydro-2H-indol-2-one | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-bromo-1,3-dihydro-2H-indol-2-one, Chymase, ... | Authors: | Collins, B.K, Padyana, A.K. | Deposit date: | 2013-04-15 | Release date: | 2013-05-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies. J.Med.Chem., 56, 2013
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4K2Y
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![BU of 4k2y by Molmil](/molmil-images/mine/4k2y) | Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-chloro-1,3-dihydro-2H-indol-2-one | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-1,3-dihydro-2H-indol-2-one, Chymase, ... | Authors: | Collins, B.K, Padyana, A.K. | Deposit date: | 2013-04-09 | Release date: | 2013-05-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies. J.Med.Chem., 56, 2013
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4K5Z
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![BU of 4k5z by Molmil](/molmil-images/mine/4k5z) | Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-chloro-2,3-dihydro-1H-isoindol-1-one | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-2,3-dihydro-1H-isoindol-1-one, Chymase, ... | Authors: | Collins, B.K, Padyana, A.K. | Deposit date: | 2013-04-15 | Release date: | 2013-05-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies. J.Med.Chem., 56, 2013
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7P2W
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![BU of 7p2w by Molmil](/molmil-images/mine/7p2w) | E.coli GyrB24 with inhibitor LMD92 (EBL2682) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, ... | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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7P2M
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![BU of 7p2m by Molmil](/molmil-images/mine/7p2m) | E.coli GyrB24 with inhibitor LMD43 (EBL2560) | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem., 66, 2023
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5XVA
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![BU of 5xva by Molmil](/molmil-images/mine/5xva) | Crystal Structure of PAK4 in complex with inhibitor CZH216 | Descriptor: | ETHANOL, Serine/threonine-protein kinase PAK 4, [6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone | Authors: | Zhao, F, Li, H. | Deposit date: | 2017-06-27 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.847 Å) | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem., 61, 2018
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5XVG
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![BU of 5xvg by Molmil](/molmil-images/mine/5xvg) | Crystal Structure of PAK4 in complex with inhibitor CZH226 | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, Serine/threonine-protein kinase PAK 4, ... | Authors: | Zhao, F, Li, H. | Deposit date: | 2017-06-27 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem., 61, 2018
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5XVF
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![BU of 5xvf by Molmil](/molmil-images/mine/5xvf) | Crystal Structure of PAK4 in complex with inhibitor CZH062 | Descriptor: | 2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimidazol-4-yl)quinazolin-4-amine, Serine/threonine-protein kinase PAK 4 | Authors: | Zhao, F, Li, H. | Deposit date: | 2017-06-27 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.655 Å) | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem., 61, 2018
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4AV7
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![BU of 4av7 by Molmil](/molmil-images/mine/4av7) | Structure determination of the double mutant S233Y F250G from the sec- alkyl sulfatase PisA1 | Descriptor: | SEC-ALKYLSULFATASE, SULFATE ION, ZINC ION | Authors: | Knaus, T, Schober, M, Faber, K, Macharaux, P, Wagner, U. | Deposit date: | 2012-05-24 | Release date: | 2012-12-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure and Mechanism of an Inverting Alkylsulfatase from Pseudomonas Sp. Dsm6611 Specific for Secondary Alkylsulfates. FEBS J., 279, 2012
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5DFP
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![BU of 5dfp by Molmil](/molmil-images/mine/5dfp) | Crystal structure of PAK1 in complex with an inhibitor compound FRAX1036 | Descriptor: | 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, DIMETHYL SULFOXIDE, Serine/threonine-protein kinase PAK 1 | Authors: | Maksimoska, J, Marmorstein, R, Wang, W. | Deposit date: | 2015-08-27 | Release date: | 2016-01-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety. Acs Med.Chem.Lett., 6, 2015
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5DEY
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![BU of 5dey by Molmil](/molmil-images/mine/5dey) | Crystal structure of PAK1 in complex with an inhibitor compound G-5555 | Descriptor: | 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1 | Authors: | Oh, A, Tam, C, Wang, W. | Deposit date: | 2015-08-26 | Release date: | 2016-01-27 | Last modified: | 2016-06-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety. Acs Med.Chem.Lett., 6, 2015
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6LCY
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![BU of 6lcy by Molmil](/molmil-images/mine/6lcy) | Crystal structure of Synaptotagmin-7 C2B in complex with IP6 | Descriptor: | INOSITOL HEXAKISPHOSPHATE, Synaptotagmin-7 | Authors: | Zhang, Y, Zhang, X, Rao, F, Wang, C. | Deposit date: | 2019-11-20 | Release date: | 2021-03-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | 5-IP 7 is a GPCR messenger mediating neural control of synaptotagmin-dependent insulin exocytosis and glucose homeostasis. Nat Metab, 3, 2021
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6MQC
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6MPH
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![BU of 6mph by Molmil](/molmil-images/mine/6mph) | Cryo-EM structure at 3.8 A resolution of HIV-1 fusion peptide-directed antibody, DF1W-a.01, elicited by vaccination of Rhesus macaques, in complex with stabilized HIV-1 Env BG505 DS-SOSIP, which was also bound to antibodies VRC03 and PGT122 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DF1W-a.01 Light chain, ... | Authors: | Acharya, P, Xu, K, Kwong, P.D. | Deposit date: | 2018-10-06 | Release date: | 2019-07-24 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Antibody Lineages with Vaccine-Induced Antigen-Binding Hotspots Develop Broad HIV Neutralization. Cell, 178, 2019
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6MPG
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![BU of 6mpg by Molmil](/molmil-images/mine/6mpg) | Cryo-EM structure at 3.2 A resolution of HIV-1 fusion peptide-directed antibody, A12V163-b.01, elicited by vaccination of Rhesus macaques, in complex with stabilized HIV-1 Env BG505 DS-SOSIP, which was also bound to antibodies VRC03 and PGT122 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, A12V163-b.01 Heavy Chain, ... | Authors: | Acharya, P, Kwong, P.D. | Deposit date: | 2018-10-06 | Release date: | 2019-07-24 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Antibody Lineages with Vaccine-Induced Antigen-Binding Hotspots Develop Broad HIV Neutralization. Cell, 178, 2019
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6MQE
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6MQS
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6MQM
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6N1W
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![BU of 6n1w by Molmil](/molmil-images/mine/6n1w) | |