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6AHZ
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BU of 6ahz by Molmil
The NMR Structure of the Polysialyltranseferase Domain (PSTD) in Polysialyltransferase ST8siaIV
Descriptor: CMP-N-acetylneuraminate-poly-alpha-2,8-sialyltransferase
Authors:Liu, X.H, Lu, B, Peng, L.X, Liao, S.M, Zhou, F, Chen, D, Lu, Z.L, Zhou, G.P, Huang, R.B.
Deposit date:2018-08-21
Release date:2018-10-24
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:The Inhibition of Polysialyltranseferase ST8SiaIV Through Heparin Binding to Polysialyltransferase Domain (PSTD).
Med Chem, 15, 2019
8OJP
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BU of 8ojp by Molmil
Human galectin 1 in complex with inhibitor
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-[3,5-bis(chloranyl)-4-fluoranyl-phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol, GLYCEROL, Galectin-1
Authors:Hakansson, M, Diehl, C, Nilsson, U.J, Zetterberg, F.R, Peterson, K.
Deposit date:2023-03-24
Release date:2024-06-12
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Discovery of Selective and Orally Available Galectin-1 Inhibitors.
J.Med.Chem., 66, 2023
4W63
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BU of 4w63 by Molmil
TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-BENZOFURAN HYBRID INHIBITOR
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ...
Authors:Pesaresi, A, Samez, S, Lamba, D.
Deposit date:2014-08-20
Release date:2015-09-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Novel Tacrine-Benzofuran Hybrids as Potent Multitarget-Directed Ligands for the Treatment of Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and X-ray Crystallography.
J.Med.Chem., 59, 2016
4UVS
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BU of 4uvs by Molmil
Crystal structure of human tankyrase 2 in complex with 5-amino-3- pentyl-1,2-dihydroisoquinolin-1-one
Descriptor: 5-amino-3-pentylisoquinolin-1(2H)-one, SULFATE ION, TANKYRASE-2, ...
Authors:Narwal, M, Haikarainen, T, Lehtio, L.
Deposit date:2014-08-08
Release date:2015-07-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
4UWL
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BU of 4uwl by Molmil
Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors
Descriptor: (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SULFATE ION
Authors:Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B.
Deposit date:2014-08-12
Release date:2014-11-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
1MQ0
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Crystal Structure of Human Cytidine Deaminase
Descriptor: 1-BETA-RIBOFURANOSYL-1,3-DIAZEPINONE, Cytidine Deaminase, ZINC ION
Authors:Chung, S.J, Fromme, J.C, Verdine, G.L.
Deposit date:2002-09-13
Release date:2003-11-04
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of human cytidine deaminase bound to a potent inhibitor
J.Med.Chem., 48, 2005
1MS6
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BU of 1ms6 by Molmil
Dipeptide Nitrile Inhibitor Bound to Cathepsin S.
Descriptor: Cathepsin S, MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE
Authors:Ward, Y.D, Thomson, D.S, Frye, L.L, Cywin, C.L, Morwick, T, Emmanuel, M.J, Zindell, R, McNeil, D, Bekkali, Y, Giradot, M, Hrapchak, M, DeTuri, M, Crane, K, White, D, Pav, S, Wang, Y, Hao, M.H, Grygon, C.A, Labadia, M.E, Freeman, D.M, Davidson, W, Hopkins, J.L, Brown, M.L, Spero, D.M.
Deposit date:2002-09-19
Release date:2003-04-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design and synthesis of dipeptide nitriles as reversible and potent Cathepsin S inhibitors
J.Med.Chem., 45, 2002
1N2V
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BU of 1n2v by Molmil
Crystal Structure of TGT in complex with 2-Butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione
Descriptor: 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Brenk, R, Naerum, L, Graedler, U, Gerber, H.-D, Garcia, G.A, Reuter, K, Stubbs, M.T, Klebe, G.
Deposit date:2002-10-24
Release date:2003-04-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Virtual screening for submicromolar leads of tRNA-guanine transglycosylase based on a new unexpected binding mode detected by crystal structure analysis
J.Med.Chem., 46, 2003
1MZC
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BU of 1mzc by Molmil
Co-Crystal Structure Of Human Farnesyltransferase With Farnesyldiphosphate and Inhibitor Compound 33a
Descriptor: 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRILE, FARNESYL DIPHOSPHATE, Protein Farnesyltransferase alpha Subunit, ...
Authors:deSolms, S.J, Ciccarone, T.M, MacTough, S.C, Shaw, A.W, Buser, C.A, Ellis-Hutchings, M, Fernandes, C, Hamilton, K.A, Huber, H.E, Kohl, N.E, Lobell, R.B, Robinson, R.G, Tsou, N.N, Walsh, E.S, Graham, S.L, Beese, L.S, Taylor, J.S.
Deposit date:2002-10-07
Release date:2003-07-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Dual Protein Farnesyltransferase-Geranylgeranyltransferase-I Inhibitors as Potential Cancer Chemotherapeutic Agents.
J.Med.Chem., 46, 2003
1F0S
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BU of 1f0s by Molmil
Crystal Structure of Human Coagulation Factor XA Complexed with RPR208707
Descriptor: CALCIUM ION, COAGULATION FACTOR XA, THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE
Authors:Maignan, S, Guilloteau, J.P, Pouzieux, S, Choi-Sledeski, Y.M, Becker, M.R, Klein, S.I, Ewing, W.R, Pauls, H.W, Spada, A.P, Mikol, V.
Deposit date:2000-05-17
Release date:2000-09-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of human factor Xa complexed with potent inhibitors.
J.Med.Chem., 43, 2000
1F0U
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BU of 1f0u by Molmil
BOVINE TRYPSIN COMPLEXED WITH RPR128515
Descriptor: 3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CARBAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER, CALCIUM ION, SULFATE ION, ...
Authors:Maignan, S, Guilloteau, J.P, Pouzieux, S, Choi-Sledeski, Y.M, Becker, M.R, Klein, S.I, Ewing, W.R, Pauls, H.W, Spada, A.P, Mikol, V.
Deposit date:2000-05-17
Release date:2000-09-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of human factor Xa complexed with potent inhibitors.
J.Med.Chem., 43, 2000
1FAV
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BU of 1fav by Molmil
THE STRUCTURE OF AN HIV-1 SPECIFIC CELL ENTRY INHIBITOR IN COMPLEX WITH THE HIV-1 GP41 TRIMERIC CORE
Descriptor: HIV-1 ENVELOPE PROTEIN CHIMERA, PROTEIN (TRANSMEMBRANE GLYCOPROTEIN)
Authors:Zhou, G, Ferrer, M, Chopra, R, Strassmaier, T, Weissenhorn, W, Skehel, J.J, Oprian, D, Schreiber, S.L, Harrison, S.C, Wiley, D.C.
Deposit date:2000-07-13
Release date:2000-08-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3 Å)
Cite:The structure of an HIV-1 specific cell entry inhibitor in complex with the HIV-1 gp41 trimeric core.
Bioorg.Med.Chem., 8, 2000
1FTD
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BU of 1ftd by Molmil
5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'-SYMMETRIC BIS-BENZIMIDAZOLE COMPLEX
Descriptor: DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION, [3-(4-{2'-[4-(3-DIMETHYLAMINO-PROPOXY)-PHENYL]-3H,3'H-[5,5']BIBENZOIMIDAZOLYL-2-YL}-PHENOXY)-PROPYL]-DIMETHYL-AMINE
Authors:Mann, J, Baron, A, Opoku-Boahen, Y, Johansson, E, Parkinson, G, Kelland, L.R, Neidle, S.
Deposit date:2000-09-12
Release date:2001-02-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:A new class of symmetric bisbenzimidazole-based DNA minor groove-binding agents showing antitumor activity.
J.Med.Chem., 44, 2001
5X9O
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BU of 5x9o by Molmil
Crystal structure of the BCL6 BTB domain in complex with Compound 1a
Descriptor: 1,2-ETHANEDIOL, 5-[(2-chloranyl-4-nitro-phenyl)amino]-1,3-dihydrobenzimidazol-2-one, B-cell lymphoma 6 protein, ...
Authors:Sogabe, S, Ida, K, Lane, W, Snell, G.
Deposit date:2017-03-08
Release date:2017-08-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design
Bioorg. Med. Chem., 25, 2017
5X60
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BU of 5x60 by Molmil
Crystal structure of LSD1-CoREST in complex with peptide 9
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ...
Authors:Kikuchi, M, Amano, Y, Sato, S, Yokoyama, S, Umezawa, N, Higuchi, T, Umehara, T.
Deposit date:2017-02-20
Release date:2017-04-12
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Development and crystallographic evaluation of histone H3 peptide with N-terminal serine substitution as a potent inhibitor of lysine-specific demethylase 1.
Bioorg. Med. Chem., 25, 2017
5X4N
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BU of 5x4n by Molmil
Crystal structure of the BCL6 BTB domain in complex with Compound 4
Descriptor: 1,2-ETHANEDIOL, 5-chloro-N4-phenylpyrimidine-2,4-diamine, B-cell lymphoma 6 protein
Authors:Sogabe, S, Ida, K, Lane, W, Snell, G.
Deposit date:2017-02-13
Release date:2017-05-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
5X74
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The crystal Structure PDE delta in complex with compound (R, R)-1g
Descriptor: (2R)-2-(2-fluorophenyl)-3-[2-[4-[(2R)-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one, Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta
Authors:Jiang, Y, Zhuang, C, Chen, L, Wang, R, Wang, F, Sheng, C.
Deposit date:2017-02-23
Release date:2017-10-04
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural Biology-Inspired Discovery of Novel KRAS-PDE delta Inhibitors
J. Med. Chem., 60, 2017
5X4O
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Crystal structure of the BCL6 BTB domain in complex with Compound 5
Descriptor: B-cell lymphoma 6 protein, N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide
Authors:Sogabe, S, Ida, K, Lane, W, Snell, G.
Deposit date:2017-02-13
Release date:2017-05-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
5XAF
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BU of 5xaf by Molmil
Crystal structure of tubulin-stathmin-TTL-Compound Z1 complex
Descriptor: (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Zhang, H, Luo, C, Wang, Y.
Deposit date:2017-03-12
Release date:2017-12-20
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.551 Å)
Cite:Design, synthesis, biological evaluation and cocrystal structures with tubulin of chiral beta-lactam bridged combretastatin A-4 analogues as potent antitumor agents
Eur J Med Chem, 144, 2017
5XQW
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BU of 5xqw by Molmil
Catalytic antibody 7B9
Descriptor: Fab fragment of catalytic antibody 7B9, heavy chain, light chain, ...
Authors:Ito, N, Fujii, I, Tsumuraya, T.
Deposit date:2017-06-07
Release date:2018-04-18
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural basis of the broad substrate tolerance of the antibody 7B9-catalyzed hydrolysis of p-nitrobenzyl esters.
Bioorg. Med. Chem., 26, 2018
5X73
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The crystal Structure PDE delta in complex with R-p9
Descriptor: (2R)-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one, Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta
Authors:Jiang, Y, Zhuang, C, Chen, L, Wang, R, Wang, F, Sheng, C.
Deposit date:2017-02-23
Release date:2017-10-04
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural Biology-Inspired Discovery of Novel KRAS-PDE delta Inhibitors
J. Med. Chem., 60, 2017
5XVA
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BU of 5xva by Molmil
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
5XVG
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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
5X8I
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Crystal structure of human CLK1 in complex with compound 25
Descriptor: 5-[1-[(1S)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole, Dual specificity protein kinase CLK1
Authors:Sun, Q.Z, Lin, G.F, Li, L.L, Jin, X.T, Huang, L.Y, Zhang, G, Wei, Y.Q, Lu, G.W, Yang, S.Y.
Deposit date:2017-03-02
Release date:2017-08-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.902 Å)
Cite:Discovery of Potent and Selective Inhibitors of Cdc2-Like Kinase 1 (CLK1) as a New Class of Autophagy Inducers
J. Med. Chem., 60, 2017
1W1V
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Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(L-Arg-L-Pro) at 1.85 A resolution
Descriptor: CHITINASE B, CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR, GLYCEROL, ...
Authors:Houston, D.R, Synstad, B, Eijsink, V.G.H, Eggleston, I, Van Aalten, D.M.F.
Deposit date:2004-06-24
Release date:2005-01-10
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure-Based Exploration of Cyclic Dipeptide Chitinase Inhibitors
J.Med.Chem., 47, 2004

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