6M79
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5ZH4
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![BU of 5zh4 by Molmil](/molmil-images/mine/5zh4) | CRYSTAL STRUCTURE OF PfKRS WITH INHIBITOR CLADO-7 | Descriptor: | (3R)-6,8-dihydroxy-3-{[(2S,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one, CHLORIDE ION, LYSINE, ... | Authors: | Babbar, P, Malhotra, N, Sharma, M, Harlos, K, Reddy, D.S, Manickam, Y, Sharma, A. | Deposit date: | 2018-03-11 | Release date: | 2018-06-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite J. Med. Chem., 61, 2018
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7D9Q
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![BU of 7d9q by Molmil](/molmil-images/mine/7d9q) | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 7 | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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7D9P
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![BU of 7d9p by Molmil](/molmil-images/mine/7d9p) | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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7D9O
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![BU of 7d9o by Molmil](/molmil-images/mine/7d9o) | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 2 | Descriptor: | (2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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5ZH3
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![BU of 5zh3 by Molmil](/molmil-images/mine/5zh3) | CRYSTAL STRUCTURE OF PfKRS WITH INHIBITOR CLADO-6 | Descriptor: | (3S)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one, LYSINE, Lysine-tRNA ligase | Authors: | Babbar, P, Malhotra, N, Sharma, M, Harlos, K, Reddy, D.S, Manickam, Y, Sharma, A. | Deposit date: | 2018-03-11 | Release date: | 2018-06-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite J. Med. Chem., 61, 2018
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1QK6
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![BU of 1qk6 by Molmil](/molmil-images/mine/1qk6) | Solution structure of huwentoxin-I by NMR | Descriptor: | HUWENTOXIN-I | Authors: | Qu, Y, Liang, S, Ding, J, Liu, X, Zhang, R, Gu, X. | Deposit date: | 1999-07-10 | Release date: | 1999-08-20 | Last modified: | 2019-01-16 | Method: | SOLUTION NMR | Cite: | Proton Nuclear Magnetic Resonance Studies on Huwentoxin-I from the Venom of the Spider Selenocosmia Huwena:2.Three-Dimensional Structure in Solution J.Protein Chem., 16, 1997
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8SD4
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![BU of 8sd4 by Molmil](/molmil-images/mine/8sd4) | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule fusion inhibitor compound 7 | Descriptor: | (S~1~S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-[(dimethylamino)methyl]azetidine-1-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, ... | Authors: | Kadam, R.U, Zhu, X, Wilson, I.A. | Deposit date: | 2023-04-06 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry. Proc.Natl.Acad.Sci.USA, 121, 2024
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8SD2
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![BU of 8sd2 by Molmil](/molmil-images/mine/8sd2) | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule fusion inhibitor compound 4 | Descriptor: | (S~6~S)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-5,7-dihydro-6H-pyrrolo[3,4-b]pyridine-6-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kadam, R.U, Zhu, X.Y, Wilson, I.A. | Deposit date: | 2023-04-06 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry. Proc.Natl.Acad.Sci.USA, 121, 2024
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2XK9
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![BU of 2xk9 by Molmil](/molmil-images/mine/2xk9) | Structural analysis of checkpoint kinase 2 (Chk2) in complex with inhibitor PV1533 | Descriptor: | CHECKPOINT KINASE 2, N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide | Authors: | Lountos, G.T, Jobson, A.G, Tropea, J.E, Self, C, Shoemaker, R.H, Pommier, Y, Waugh, D.S. | Deposit date: | 2010-07-07 | Release date: | 2011-07-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural Characterization of Inhibitor Complexes with Checkpoint Kinase 2 (Chk2), a Drug Target for Cancer Therapy. J.Struct.Biol., 176, 2011
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1VJ3
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![BU of 1vj3 by Molmil](/molmil-images/mine/1vj3) | STRUCTURAL STUDIES ON BIO-ACTIVE COMPOUNDS. CRYSTAL STRUCTURE AND MOLECULAR MODELING STUDIES ON THE PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE COFACTOR COMPLEX WITH TAB, A HIGHLY SELECTIVE ANTIFOLATE. | Descriptor: | ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER, DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cody, V, Galitsky, N, Rak, D, Luft, J.R, Queener, S.F, Laughton, C.A, Malcolm, F.G. | Deposit date: | 2004-01-13 | Release date: | 2004-01-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural studies on bioactive compounds. 30. Crystal structure and molecular modeling studies on the Pneumocystis carinii dihydrofolate reductase cofactor complex with TAB, a highly selective antifolate. Biochemistry, 39, 2000
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6N4G
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1ABN
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6MC4
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7TV9
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![BU of 7tv9 by Molmil](/molmil-images/mine/7tv9) | HUMAN COMPLEMENT COMPONENT C3B IN COMPLEX WITH APL-1030 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, APL-1030 Nanofitin, Complement C3 beta chain, ... | Authors: | Fontano, E, Nadupalli, A, Lakshminarasimhan, D, White, A, Garlish, J, Cinier, M, Chevrel, A, Perrocheau, A, Eyerman, D, Orme, M, Kitten, O, Scheibler, L. | Deposit date: | 2022-02-04 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Discovery of APL-1030, a Novel, High-Affinity Nanofitin Inhibitor of C3-Mediated Complement Activation. Biomolecules, 12, 2022
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3EE1
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1NES
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![BU of 1nes by Molmil](/molmil-images/mine/1nes) | STRUCTURE OF THE PRODUCT COMPLEX OF ACETYL-ALA-PRO-ALA WITH PORCINE PANCREATIC ELASTASE AT 1.65 ANGSTROMS RESOLUTION | Descriptor: | ACETYL-ALA-PRO-ALA, CALCIUM ION, ELASTASE, ... | Authors: | Meyer Junior, E.F, Radhakrishnan, R, M Cole, G, Presta, L.G. | Deposit date: | 1995-07-31 | Release date: | 1996-01-29 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure of the product complex of acetyl-Ala-Pro-Ala with porcine pancreatic elastase at 1.65 A resolution. J.Mol.Biol., 189, 1986
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2MWS
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3CXD
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![BU of 3cxd by Molmil](/molmil-images/mine/3cxd) | Crystal structure of anti-osteopontin antibody 23C3 in complex with its epitope peptide | Descriptor: | Fab fragment of anti-osteopontin antibody 23C3, Heavy chain, Light chain, ... | Authors: | Du, J, Yang, H, Zhong, C, Ding, J. | Deposit date: | 2008-04-24 | Release date: | 2008-10-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Molecular basis of recognition of human osteopontin by 23C3, a potential therapeutic antibody for treatment of rheumatoid arthritis J.Mol.Biol., 382, 2008
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3IU3
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![BU of 3iu3 by Molmil](/molmil-images/mine/3iu3) | Crystal structure of the Fab fragment of therapeutic antibody Basiliximab in complex with IL-2Ra (CD25) ectodomain | Descriptor: | Heavy chain of Fab fragment of Basiliximab, Interleukin-2 receptor alpha chain, Light chain of Fab fragment of Basiliximab, ... | Authors: | Du, J, Yang, H, Wang, J, Ding, J. | Deposit date: | 2009-08-29 | Release date: | 2010-01-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural basis for the blockage of IL-2 signaling by therapeutic antibody basiliximab J.Immunol., 184, 2010
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7VRD
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7V67
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3WD5
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![BU of 3wd5 by Molmil](/molmil-images/mine/3wd5) | Crystal structure of TNFalpha in complex with Adalimumab Fab fragment | Descriptor: | Adalimumab Heavy Chain, Adalimumab Light Chain, Tumor necrosis factor | Authors: | Hu, S, Liang, S.Y, Guo, Y.J, Lou, Z.Y. | Deposit date: | 2013-06-06 | Release date: | 2013-08-14 | Last modified: | 2015-07-01 | Method: | X-RAY DIFFRACTION (3.101 Å) | Cite: | Comparison of the inhibition mechanisms of adalimumab and infliximab in treating tumor necrosis factor alpha-associated diseases from a molecular view J.Biol.Chem., 288, 2013
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4QHO
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![BU of 4qho by Molmil](/molmil-images/mine/4qho) | Crystal structure of the human fat mass and obesity associated protein (FTO) in complex with CCO10 | Descriptor: | Alpha-ketoglutarate-dependent dioxygenase FTO, N-{[3-hydroxy-6-(naphthalen-1-yl)pyridin-2-yl]carbonyl}glycine, ZINC ION | Authors: | Aik, W.S, Clunie-O'Connor, C, McDonough, M.A, Schofield, C.J. | Deposit date: | 2014-05-28 | Release date: | 2015-06-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors. J.Med.Chem., 64, 2021
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7ZGB
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![BU of 7zgb by Molmil](/molmil-images/mine/7zgb) | Structure of yeast Sec14p with NPPM112 | Descriptor: | 4-fluoranyl-~{N}-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide, SEC14 cytosolic factor | Authors: | Hong, Z, Johnen, P, Schaaf, G, Bono, F. | Deposit date: | 2022-04-03 | Release date: | 2023-01-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Mechanisms by which small molecules of diverse chemotypes arrest Sec14 lipid transfer activity. J.Biol.Chem., 299, 2023
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