7KWO
 
 | | rFVIIIFc-VWF-XTEN (BIVV001) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, COPPER (II) ION, ... | | Authors: | Fuller, J.R, Batchelor, J.D. | | Deposit date: | 2020-12-01 | | Release date: | 2021-03-03 | | Last modified: | 2021-06-09 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Molecular determinants of the factor VIII/von Willebrand factor complex revealed by BIVV001 cryo-electron microscopy.
Blood, 137, 2021
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3NXN
 | | X-ray structure of ester chemical analogue 'covalent dimer' [Ile50,O-Ile50']HIV-1 protease complexed with KVS-1 inhibitor | | Descriptor: | N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide, SULFATE ION, protease covalent dimer | | Authors: | Torbeev, V.Y, Kent, S.B.H. | | Deposit date: | 2010-07-14 | | Release date: | 2011-11-02 | | Last modified: | 2019-07-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Protein conformational dynamics in the mechanism of HIV-1 protease catalysis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3NYG
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7L11
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 5 | | Descriptor: | 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase | | Authors: | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-12-14 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
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4LF3
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6ETV
 | | Crystal structure of KDM4D with tetrazolhydrazide compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | | Deposit date: | 2017-10-27 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases.
Chemmedchem, 14, 2019
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4EHG
 | | B-Raf Kinase Domain in Complex with an Aminopyridimine-based Inhibitor | | Descriptor: | N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | | Authors: | Voegtli, W.C. | | Deposit date: | 2012-04-02 | | Release date: | 2013-04-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Potent and selective aminopyrimidine-based B-raf inhibitors with favorable physicochemical and pharmacokinetic properties.
J.Med.Chem., 55, 2012
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6EXO
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | Authors: | Dietzel, U, Kisker, C. | | Deposit date: | 2017-11-08 | | Release date: | 2018-04-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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3O9V
 | | Crystal Structure of Human DPP4 Bound to TAK-986 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid, ... | | Authors: | Yano, J.K, Aertgeerts, K. | | Deposit date: | 2010-08-04 | | Release date: | 2011-02-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of a 3-Pyridylacetic Acid Derivative (TAK-100) as a Potent, Selective and Orally Active Dipeptidyl Peptidase IV (DPP-4) Inhibitor.
J.Med.Chem., 53, 2011
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3NSO
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6B1Y
 | | Crystal structure KPC-2 beta-lactamase complexed with WCK 5153 by co-crystallization | | Descriptor: | (2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidine-3-carbonyl]piperidine-2-carbohydrazide, CHLORIDE ION, Carbapenem-hydrolyzing beta-lactamase KPC, ... | | Authors: | van den Akker, F, Nguyen, N.Q. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
J. Med. Chem., 61, 2018
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3NWB
 | | Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-07-09 | | Release date: | 2011-08-03 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
Acta Crystallogr.,Sect.D, 68, 2012
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6B33
 | | Structure of RORgt in complex with a novel inverse agonist 3 | | Descriptor: | (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide, Nuclear receptor ROR-gamma | | Authors: | Skene, R.J, Hoffman, I, Snell, G. | | Deposit date: | 2017-09-20 | | Release date: | 2018-11-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Design and Synthesis of Conformationally Constrained ROR gamma t Inverse Agonists.
Chemmedchem, 2019
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6F4R
 | | Human JMJD5 (N308C) in complex with Mn(II), NOG and RCCD1 (139-143) (complex-3) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, JmjC domain-containing protein 5, MANGANESE (II) ION, ... | | Authors: | Chowdhury, R, Islam, M.S, Schofield, C.J. | | Deposit date: | 2017-11-30 | | Release date: | 2018-04-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | JMJD5 is a human arginyl C-3 hydroxylase.
Nat Commun, 9, 2018
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4ERZ
 | | X-ray structure of WDR5-MLL4 Win motif peptide binary complex | | Descriptor: | Histone-lysine N-methyltransferase MLL4, WD repeat-containing protein 5 | | Authors: | Dharmarajan, V, Lee, J.-H, Patel, A, Skalnik, D.G, Cosgrove, M.S. | | Deposit date: | 2012-04-21 | | Release date: | 2012-05-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis for WDR5 interaction (Win) motif recognition in human SET1 family histone methyltransferases.
J.Biol.Chem., 287, 2012
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3O0J
 | | PDE4B In complex with ligand an2898 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile, MAGNESIUM ION, ... | | Authors: | Alley, M.R.K, Zhou, Y. | | Deposit date: | 2010-07-19 | | Release date: | 2011-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Boron-based phosphodiesterase inhibitors show novel binding of boron to PDE4 bimetal center.
Febs Lett., 586, 2012
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6F3I
 | | IRAK4 IN COMPLEX WITH inhibitor | | Descriptor: | (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | | Deposit date: | 2017-11-28 | | Release date: | 2018-05-23 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Bioorg. Med. Chem., 26, 2018
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6B5E
 | | Mycobacterium tuberculosis RmlA in complex with dTDP-glucose | | Descriptor: | 1,2-ETHANEDIOL, 2'DEOXY-THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE, CHLORIDE ION, ... | | Authors: | Brown, H.A, Holden, H.M. | | Deposit date: | 2017-09-29 | | Release date: | 2018-02-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The structure of glucose-1-phosphate thymidylyltransferase from Mycobacterium tuberculosis reveals the location of an essential magnesium ion in the RmlA-type enzymes.
Protein Sci., 27, 2018
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6ETU
 | | Crystal structure of KDM4D with tetrazolhydrazide compound 7 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... | | Authors: | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | | Deposit date: | 2017-10-27 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases.
Chemmedchem, 14, 2019
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4LEO
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4LIQ
 | | Structure of the extracellular domain of human CSF-1 receptor in complex with the Fab fragment of RG7155 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab fragment RG7155 heavy chain, Fab fragment RG7155 light chain, ... | | Authors: | Benz, J, Gorr, I.H, Hertenberger, H, Ries, C.H. | | Deposit date: | 2013-07-03 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Targeting tumor-associated macrophages with anti-CSF-1R antibody reveals a strategy for cancer therapy
Cancer Cell, 25, 2014
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3P8O
 | | Crystal structure of HCV NS3/NS4A protease complexed with des-bromine analogue of BI 201335 | | Descriptor: | HCV non-structural protein 4A, HCV serine protease NS3, N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-prolinamide, ... | | Authors: | Lemke, C.T. | | Deposit date: | 2010-10-14 | | Release date: | 2011-01-26 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Combined X-ray, NMR, and kinetic analyses reveal uncommon binding characteristics of the hepatitis C virus NS3-NS4A protease inhibitor BI 201335.
J.Biol.Chem., 286, 2011
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6ESM
 | | Crystal structure of MMP9 in complex with inhibitor BE4. | | Descriptor: | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid, CALCIUM ION, Matrix metalloproteinase-9,Matrix metalloproteinase-9, ... | | Authors: | Ciccone, L, Tepshi, L, Nuti, E, Rossello, A, Stura, E.A. | | Deposit date: | 2017-10-23 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.104 Å) | | Cite: | Development of Thioaryl-Based Matrix Metalloproteinase-12 Inhibitors with Alternative Zinc-Binding Groups: Synthesis, Potentiometric, NMR, and Crystallographic Studies.
J. Med. Chem., 61, 2018
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6ETW
 | | Crystal structure of KDM4D with tetrazolhydrazide compound 3 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | | Deposit date: | 2017-10-27 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases.
Chemmedchem, 14, 2019
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6F4O
 | | Human JMJD5 in complex with Mn(II) and Succinate. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, JmjC domain-containing protein 5, MANGANESE (II) ION, ... | | Authors: | Chowdhury, R, Islam, M.S, Schofield, C.J. | | Deposit date: | 2017-11-29 | | Release date: | 2018-04-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | JMJD5 is a human arginyl C-3 hydroxylase.
Nat Commun, 9, 2018
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