3BYM
 
 | | X-ray co-crystal structure aminobenzimidazole triazine 1 bound to Lck | | Descriptor: | N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION | | Authors: | Huang, X. | | Deposit date: | 2008-01-16 | | Release date: | 2008-09-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity.
J.Med.Chem., 51, 2008
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5L0Q
 | | Crystal structure of the complex between ADAM10 D+C domain and a conformation specific mAb 8C7. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Disintegrin and metalloproteinase domain-containing protein 10, MAGNESIUM ION, ... | | Authors: | Xu, K, Saha, N, Nikolov, D.B. | | Deposit date: | 2016-07-28 | | Release date: | 2016-11-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.759 Å) | | Cite: | An activated form of ADAM10 is tumor selective and regulates cancer stem-like cells and tumor growth.
J.Exp.Med., 213, 2016
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5L30
 | | Factor VIIa in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione | | Descriptor: | (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | | Authors: | Wei, A. | | Deposit date: | 2016-08-02 | | Release date: | 2016-09-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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3QC4
 | | PDK1 in complex with DFG-OUT inhibitor xxx | | Descriptor: | 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1 | | Authors: | Arndt, J.W. | | Deposit date: | 2011-01-15 | | Release date: | 2011-04-20 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
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2FES
 | | Orally active thrombin inhibitors | | Descriptor: | Decapeptide Hirudin Analogue, N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMINO(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE, Thrombin heavy chain, ... | | Authors: | Hoeffken, H.W. | | Deposit date: | 2005-12-16 | | Release date: | 2006-05-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Orally active thrombin inhibitors. Part 1: optimization of the P1-moiety.
Bioorg.Med.Chem.Lett., 16, 2006
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2FEQ
 | | orally active thrombin inhibitors | | Descriptor: | Decapeptide Hirudin Analogue, N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE, Thrombin heavy chain, ... | | Authors: | Mack, H, Baucke, D, Hornberger, W, Lange, U.E.W, Hoeffken, H.W. | | Deposit date: | 2005-12-16 | | Release date: | 2006-08-08 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Orally active thrombin inhibitors. Part 1: optimization of the P1-moiety
Bioorg.Med.Chem.Lett., 16, 2006
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1T8C
 | | Structure of the C-type lectin domain of CD23 | | Descriptor: | Low affinity immunoglobulin epsilon Fc receptor | | Authors: | Hibbert, R.G, Teriete, P, Grundy, G.J, Sutton, B.J, Gould, H.J, McDonnell, J.M. | | Deposit date: | 2004-05-12 | | Release date: | 2005-07-26 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | The structure of human CD23 and its interactions with IgE and CD21
J.Exp.Med., 202, 2005
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4AWO
 | | Complex of HSP90 ATPase domain with tropane derived inhibitors | | Descriptor: | 5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methylbenzene-1,4-dicarboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Lougheed, J.C, Stout, T.J. | | Deposit date: | 2012-06-05 | | Release date: | 2012-08-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90.
Bioorg.Med.Chem.Lett., 22, 2012
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4AWQ
 | | Complex of HSP90 ATPase domain with tropane derived inhibitors | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide | | Authors: | Lougheed, J.C, Stout, T.J. | | Deposit date: | 2012-06-05 | | Release date: | 2012-08-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90.
Bioorg.Med.Chem.Lett., 22, 2012
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6DXH
 | | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 4-(4-tert-butylphenyl)-4-oxobutanoate | | Descriptor: | 4-(4-tert-butylphenyl)-4-oxobutanoic acid, UNKNOWN ATOM OR ION, Ubiquitin carboxyl-terminal hydrolase 5, ... | | Authors: | Harding, R.J, Mann, M.K, Ravichandran, M, Ferreira de Freitas, R, Franzoni, I, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Schapira, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-06-28 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Small Molecule Antagonists of the USP5 Zinc Finger Ubiquitin-Binding Domain.
J.Med.Chem., 62, 2019
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6DXT
 | | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoate | | Descriptor: | 1,2-ETHANEDIOL, 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid, UNKNOWN ATOM OR ION, ... | | Authors: | Mann, M.K, Harding, R.J, Ravichandran, M, Ferreira de Freitas, R, Franzoni, I, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Schapira, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-06-29 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of Small Molecule Antagonists of the USP5 Zinc Finger Ubiquitin-Binding Domain.
J.Med.Chem., 62, 2019
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3UIC
 | | Crystal Structure of FabI, an Enoyl Reductase from F. tularensis, in complex with a Novel and Potent Inhibitor | | Descriptor: | 1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Mehboob, S, Santarsiero, B.D, Truong, K, Johnson, M.E. | | Deposit date: | 2011-11-04 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and enzymatic analyses reveal the binding mode of a novel series of Francisella tularensis enoyl reductase (FabI) inhibitors.
J.Med.Chem., 55, 2012
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3V8W
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3IEO
 | | The coumarin-binding site in carbonic anhydrase: the antiepileptic lacosamide as an example | | Descriptor: | BENZOIC ACID, Carbonic anhydrase 2, MERCURY (II) ION, ... | | Authors: | Temperini, C, Innocenti, A, Scozzafava, A, Parkkila, S, Supuran, C.T. | | Deposit date: | 2009-07-23 | | Release date: | 2010-01-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The coumarin-binding site in carbonic anhydrase accommodates structurally diverse inhibitors: the antiepileptic lacosamide as an example and lead molecule for novel classes of carbonic anhydrase inhibitors
J.Med.Chem., 53, 2010
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3F81
 | | Interaction of VHR with SA3 | | Descriptor: | 2-[(5~{E})-5-[[3-[4-(2-fluoranylphenoxy)phenyl]-1-phenyl-pyrazol-4-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid, Dual specificity protein phosphatase 3 | | Authors: | Wu, S, Mutelin, T, Tautz, L. | | Deposit date: | 2008-11-11 | | Release date: | 2009-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Multidentate small-molecule inhibitors of vaccinia H1-related (VHR) phosphatase decrease proliferation of cervix cancer cells.
J.Med.Chem., 52, 2009
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6RNU
 | | BCL-XL in a complex with a covalent small molecule inhibitor | | Descriptor: | 4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid, BROMIDE ION, Bcl-2-like protein 1 | | Authors: | Hargreaves, D. | | Deposit date: | 2019-05-09 | | Release date: | 2019-10-02 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery and optimization of covalent Bcl-xL antagonists.
Bioorg.Med.Chem.Lett., 29, 2019
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4I10
 | | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | | Descriptor: | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one, Beta-secretase 1, ZINC ION | | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | | Deposit date: | 2012-11-19 | | Release date: | 2013-03-06 | | Last modified: | 2013-04-24 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
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3O3R
 | | Crystal Structure of AKR1B14 in complex with NADP | | Descriptor: | Aldo-keto reductase family 1, member B7, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Sundaram, K, Dhagat, U, El-Kabbani, O. | | Deposit date: | 2010-07-26 | | Release date: | 2011-01-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure of rat aldose reductase-like protein AKR1B14 holoenzyme: Probing the role of His269 in coenzyme binding by site-directed mutagenesis
Bioorg.Med.Chem.Lett., 21, 2011
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6EU5
 | | Leishmania major N-myristoyltransferase with bound myristoyl-CoA and inhibitor | | Descriptor: | 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA | | Authors: | Brenk, R, Kehrein, J, Kersten, C. | | Deposit date: | 2017-10-27 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.496083 Å) | | Cite: | How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System.
J.Med.Chem., 2019
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6EWF
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3ZPD
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6FFF
 | | Human BRD2 C-terminal bromodomain with (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide | | Descriptor: | (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Chung, C. | | Deposit date: | 2018-01-07 | | Release date: | 2019-01-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery of Tetrahydroquinoxalines as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the Second Bromodomain.
J.Med.Chem., 61, 2018
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2VW5
 | | Structure Of The Hsp90 Inhibitor 7-O-carbamoylpremacbecin Bound To The N- Terminus Of Yeast Hsp90 | | Descriptor: | (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, SULFATE ION | | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | | Deposit date: | 2008-06-16 | | Release date: | 2008-09-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimizing Natural Products by Biosynthetic Engineering: Discovery of Nonquinone Hsp90 Inhibitors.
J.Med.Chem., 51, 2008
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8QIJ
 | | Crystallographic Structure of a Salicylate Synthase from M. abscessus (Mab-SaS) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Cassetta, A, Covaceuszach, S, Tomaiuolo, M, Meneghetti, F, Villa, S, Mori, M, Chiarelli, L.R, Mangiatordi, G.F. | | Deposit date: | 2023-09-12 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.073 Å) | | Cite: | Structural basis for specific inhibition of salicylate synthase from Mycobacterium abscessus.
Eur.J.Med.Chem., 265, 2024
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6FFE
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