4TSZ
 
 | | Crystal structure of DNA polymerase sliding clamp from Pseudomonas aeruginosa with ligand | | Descriptor: | ACE-GLN-ALC-ASP-LEU-ZCL peptide, DNA polymerase III subunit beta | | Authors: | Olieric, V, Burnouf, D, Ennifar, E, Wolff, P. | | Deposit date: | 2014-06-19 | | Release date: | 2014-09-10 | | Last modified: | 2016-12-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Differential Modes of Peptide Binding onto Replicative Sliding Clamps from Various Bacterial Origins.
J.Med.Chem., 57, 2014
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7KXF
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4P8O
 | | S. aureus gyrase bound to an aminobenzimidazole urea inhibitor | | Descriptor: | 1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea, DNA gyrase subunit B | | Authors: | Jacobs, M.D. | | Deposit date: | 2014-03-31 | | Release date: | 2014-10-29 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Second-generation antibacterial benzimidazole ureas: discovery of a preclinical candidate with reduced metabolic liability.
J.Med.Chem., 57, 2014
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7YI7
 | | Crystal structure of Human HPSE1 in complex with inhibitor | | Descriptor: | (5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid, Heparanase 50 kDa subunit, Heparanase 8 kDa subunit | | Authors: | Mima, M, Fujimoto, N, Imai, Y. | | Deposit date: | 2022-07-15 | | Release date: | 2022-12-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Lead identification of novel tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid derivative as a potent heparanase-1 inhibitor.
Bioorg.Med.Chem.Lett., 79, 2022
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7YJC
 | | Crystal structure of Human HPSE1 in complex with inhibitor | | Descriptor: | (5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid, Heparanase 50 kDa subunit, Heparanase 8 kDa subunit | | Authors: | Mima, M, Fujimoto, N, Imai, Y. | | Deposit date: | 2022-07-19 | | Release date: | 2022-12-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Lead identification of novel tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid derivative as a potent heparanase-1 inhibitor.
Bioorg.Med.Chem.Lett., 79, 2022
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1PZI
 | | Heat-Labile Enterotoxin B-Pentamer Complexed With Nitrophenyl Galactoside 2a | | Descriptor: | Heat-labile Enterotoxin B subunit, N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NITRO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE | | Authors: | Mitchell, D.D, Pickens, J.C, Korotkov, K, Fan, E, Hol, W.G.J. | | Deposit date: | 2003-07-11 | | Release date: | 2004-03-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | 3,5-Substituted phenyl galactosides as leads in designing effective cholera toxin antagonists; synthesis and crystallographic studies
Bioorg.Med.Chem., 12, 2004
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4RW4
 | | Crystal Structure of HIV-1 Reverse Transcriptase (K103N,Y181C) variant in complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor | | Descriptor: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2014-12-01 | | Release date: | 2015-04-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.674 Å) | | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants.
J.Med.Chem., 58, 2015
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4TR7
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4RW8
 | | Crystal Structure of HIV-1 Reverse Transcriptase in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor' | | Descriptor: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2014-12-01 | | Release date: | 2015-04-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.878 Å) | | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants.
J.Med.Chem., 58, 2015
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4RW7
 | | Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) variant in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor | | Descriptor: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2014-12-01 | | Release date: | 2015-04-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.014 Å) | | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants.
J.Med.Chem., 58, 2015
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3BM6
 | | AmpC beta-lactamase in complex with a p.carboxyphenylboronic acid | | Descriptor: | 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid, Beta-lactamase | | Authors: | Tondi, D. | | Deposit date: | 2007-12-12 | | Release date: | 2009-02-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural study of phenyl boronic acid derivatives as AmpC beta-lactamase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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1PZK
 | | Cholera Toxin B-Pentamer Complexed With N-Acyl Phenyl Galactoside 9h | | Descriptor: | Cholera Toxin B Subunit, N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE | | Authors: | Mitchell, D.D, Pickens, J.C, Korotkov, K, Fan, E, Hol, W.G.J. | | Deposit date: | 2003-07-11 | | Release date: | 2004-03-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | 3,5-Substituted phenyl galactosides as leads in designing effective cholera toxin antagonists; synthesis and crystallographic studies
Bioorg.Med.Chem., 12, 2004
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4CQ0
 | | Cyclic secondary sulfonamides: unusually good inhibitors of cancer- related carbonic anhydrase enzymes | | Descriptor: | 6-amino-1,2-benzothiazol-3(2H)-one 1,1-dioxide, CARBONIC ANHYDRASE 2, FORMIC ACID, ... | | Authors: | Moeker, J, Peat, T.S, Bornaghi, L.F, Vullo, D, Supuran, C.T, Poulsen, S. | | Deposit date: | 2014-02-10 | | Release date: | 2014-04-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Cyclic Secondary Sulfonamides: Unusually Good Inhibitors of Cancer-Related Carbonic Anhydrase Enzymes.
J.Med.Chem., 57, 2014
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3F2A
 | | Crystal structure of human Pim-1 in complex with DAPPA | | Descriptor: | (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid, MAGNESIUM ION, Proto-oncogene serine/threonine-protein kinase Pim-1 | | Authors: | Qian, K. | | Deposit date: | 2008-10-29 | | Release date: | 2009-03-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Hit to lead account of the discovery of a new class of inhibitors of Pim kinases and crystallographic studies revealing an unusual kinase binding mode.
J.Med.Chem., 52, 2009
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2HXL
 | | crystal structure of Chek1 in complex with inhibitor 1 | | Descriptor: | 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE, Serine/threonine-protein kinase Chk1 | | Authors: | Yan, Y. | | Deposit date: | 2006-08-03 | | Release date: | 2007-06-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of 6-substituted indolylquinolinones as potent Chek1 kinase inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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3V8S
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6KK5
 | | Crystal structure of Zika NS2B-NS3 protease with compound 15 | | Descriptor: | 1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, NS3 protease, Serine protease subunit NS2B | | Authors: | Quek, J.P. | | Deposit date: | 2019-07-23 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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7DT8
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7DT3
 | | Crystal structure of human transthyretin in complex with 4-chloro-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid | | Descriptor: | 4-chloranyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid, CALCIUM ION, Transthyretin | | Authors: | Kitakami, R, Yokoyama, T, Mizuguchi, M. | | Deposit date: | 2021-01-04 | | Release date: | 2021-10-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.198 Å) | | Cite: | Inhibitory activities of anthraquinone and xanthone derivatives against transthyretin amyloidogenesis.
Bioorg.Med.Chem., 44, 2021
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7DT5
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7DT6
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6KK4
 | | Crystal structure of Zika NS2B-NS3 protease with compound 9 | | Descriptor: | 1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine, GLYCEROL, NS3 protease, ... | | Authors: | Quek, J.P. | | Deposit date: | 2019-07-23 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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6KK2
 | | Crystal structure of Zika NS2B-NS3 protease with compound 2 | | Descriptor: | 1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine, NS3 protease, Serine protease subunit NS2B | | Authors: | Quek, J.P. | | Deposit date: | 2019-07-23 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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3VF5
 | | Crystal Structure of HIV-1 Protease Mutant I47V with novel P1'-Ligands GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
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2BQW
 | | CRYSTAL STRUCTURE OF FACTOR XA IN COMPLEX WITH COMPOUND 45 | | Descriptor: | 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE, CALCIUM ION, COAGULATION FACTOR X, ... | | Authors: | Nazare, M, Will, D.W, Matter, H, Schreuder, H, Ritter, K, Urmann, M, Essrich, M, Bauer, A, Wagner, M, Czech, J, Laux, V, Wehner, V. | | Deposit date: | 2005-04-28 | | Release date: | 2006-04-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Probing the Subpockets of Factor Xa Reveals Two Binding Modes for Inhibitors Based on a 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-Ray Crystallography.
J.Med.Chem., 48, 2005
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