4I06
 
 | | Crystal structure of human Arginase-2 complexed with inhibitor 14 | | Descriptor: | Arginase-2, mitochondrial, BENZAMIDINE, ... | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | | Deposit date: | 2012-11-16 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury.
J.Med.Chem., 56, 2013
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4HXQ
 | | Crystal structure of human Arginase-1 complexed with inhibitor 14 | | Descriptor: | Arginase-1, MANGANESE (II) ION, [(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-) | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | | Deposit date: | 2012-11-12 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury.
J.Med.Chem., 56, 2013
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4HZE
 | | Crystal structure of human Arginase-2 complexed with inhibitor 9 | | Descriptor: | Arginase-2, mitochondrial, BENZAMIDINE, ... | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | | Deposit date: | 2012-11-15 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury.
J.Med.Chem., 56, 2013
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4UWJ
 | | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a capped pyrazole sulphonamide ligand | | Descriptor: | 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | Authors: | Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | Deposit date: | 2014-08-12 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
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4UWI
 | | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand | | Descriptor: | 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | Authors: | Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | Deposit date: | 2014-08-12 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
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6TCZ
 | | Leishmania tarentolae proteasome 20S subunit complexed with LXE408 | | Descriptor: | Proteasome endopeptidase complex, Proteasome subunit alpha type, Proteasome subunit beta, ... | | Authors: | Srinivas, H. | | Deposit date: | 2019-11-07 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
J.Med.Chem., 63, 2020
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6TD5
 | | Leishmania tarentolae proteasome 20S subunit complexed with LXE408 and bortezomib | | Descriptor: | N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE, Proteasome endopeptidase complex, Proteasome subunit alpha type, ... | | Authors: | Srinivas, H. | | Deposit date: | 2019-11-07 | | Release date: | 2020-08-26 | | Last modified: | 2020-10-21 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
J.Med.Chem., 63, 2020
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4WZ8
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8DQV
 | | The 1.52 angstrom CryoEM structure of the [NiFe]-hydrogenase Huc from Mycobacterium smegmatis - catalytic dimer (Huc2S2L) | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, FE3-S4 CLUSTER, Hydrogenase-2, ... | | Authors: | Grinter, R, Venugopal, H, Kropp, A, Greening, C. | | Deposit date: | 2022-07-20 | | Release date: | 2023-01-04 | | Last modified: | 2023-03-29 | | Method: | ELECTRON MICROSCOPY (1.52 Å) | | Cite: | Structural basis for bacterial energy extraction from atmospheric hydrogen.
Nature, 615, 2023
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8PFI
 | | Crystal structure of human TLR8 in complex with compound 34 | | Descriptor: | (3~{S})-~{N}-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]morpholine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ... | | Authors: | Faller, M, Zink, F. | | Deposit date: | 2023-06-16 | | Release date: | 2023-08-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.785 Å) | | Cite: | Discovery of the TLR7/8 Antagonist MHV370 for Treatment of Systemic Autoimmune Diseases.
Acs Med.Chem.Lett., 14, 2023
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4OT5
 | | Crystal structure of BTK kinase domain complexed with 4-tert-Butyl-N-(3-{8-[4-(4-methyl-piperazine-1-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide | | Descriptor: | 4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Kuglstatter, A, Wong, A. | | Deposit date: | 2014-02-13 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
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8D73
 | | Crystal Structure of EGFR LRTM with compound 7 | | Descriptor: | (3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | | Authors: | Kim, J.L. | | Deposit date: | 2022-06-07 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer.
J.Med.Chem., 65, 2022
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8D76
 | | Crystal Structure of EGFR LRTM with compound 24 | | Descriptor: | (3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | | Authors: | Kim, J.L. | | Deposit date: | 2022-06-07 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer.
J.Med.Chem., 65, 2022
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2HHF
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4OTR
 | | Crystal structure of BTK kinase domain complexed with 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridyl]amino]-1-methyl-6-oxo-3-pyridyl]-2-(hydroxymethyl)phenyl]-8-fluoro-isoquinolin-1-one | | Descriptor: | 6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Kuglstatter, A, Wong, A. | | Deposit date: | 2014-02-14 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
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4OT6
 | | Crystal structure of BTK kinase domain complexed with 4-Methanesulfonyl-N-(3-{8-[4-(morpholine-4-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide | | Descriptor: | 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide, Tyrosine-protein kinase BTK | | Authors: | Kuglstatter, A, Wong, A. | | Deposit date: | 2014-02-13 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
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4OTQ
 | | Crystal structure of BTK kinase domain complexed with 1-[5-[3-(7-tert-butyl-4-oxo-quinazolin-3-yl)-2-methyl-phenyl]-1-methyl-2-oxo-3-pyridyl]-3-methyl-urea | | Descriptor: | 1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Kuglstatter, A, Wong, A. | | Deposit date: | 2014-02-14 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
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8I0C
 | | Crystal structure of Aldo-keto reductase 1C3 complexed with compound S0703 | | Descriptor: | 1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Jiang, J, He, S, Liu, Y, Fang, P, Sun, H. | | Deposit date: | 2023-01-10 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors for Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment.
J.Med.Chem., 66, 2023
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8E5R
 | | Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0150610 Complex | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase oxamniquine resistance protein, [4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)-3-nitrophenyl]methanol | | Authors: | Taylor, A.B, Alwan, S.N. | | Deposit date: | 2022-08-22 | | Release date: | 2023-07-26 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Oxamniquine derivatives overcome Praziquantel treatment limitations for Schistosomiasis.
Plos Pathog., 19, 2023
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8E5Q
 | | Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0150303 Complex | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase oxamniquine resistance protein, [2-(dihydroxyamino)-4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)phenyl]methanol | | Authors: | Taylor, A.B, Alwan, S.N. | | Deposit date: | 2022-08-22 | | Release date: | 2023-07-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Oxamniquine derivatives overcome Praziquantel treatment limitations for Schistosomiasis.
Plos Pathog., 19, 2023
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7SA4
 | | Damaged 70S ribosome with PrfH bound | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Tian, Y, Zeng, F, Raybarman, A, Carruthers, A, Li, Q, Fatma, S, Huang, R.H. | | Deposit date: | 2021-09-22 | | Release date: | 2022-08-03 | | Method: | ELECTRON MICROSCOPY (2.55 Å) | | Cite: | Sequential rescue and repair of stalled and damaged ribosome by bacterial PrfH and RtcB.
Proc.Natl.Acad.Sci.USA, 119, 2022
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4WR3
 | | Y274F alanine racemase from E. coli | | Descriptor: | Alanine racemase, biosynthetic, GLYCEROL, ... | | Authors: | Squire, C.J, Yosaatmadja, Y, Patrick, W.M. | | Deposit date: | 2014-10-23 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mechanistic and Evolutionary Insights from the Reciprocal Promiscuity of Two Pyridoxal Phosphate-dependent Enzymes.
J.Biol.Chem., 291, 2016
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4WRG
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1Y2M
 | | Crystal structure of phenylalanine ammonia-lyase from yeast Rhododporidium toruloides | | Descriptor: | Phenylalanine ammonia-lyase | | Authors: | Wang, L, Gamez, A, Sarkissian, C.N, Straub, M, Patch, M.G, Han, G.W, Scriver, C.R, Stevens, R.C. | | Deposit date: | 2004-11-22 | | Release date: | 2005-11-01 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-based chemical modification strategy for enzyme replacement treatment of phenylketonuria.
Mol.Genet.Metab., 86, 2005
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6WJ5
 | | Structure of human TRPA1 in complex with inhibitor GDC-0334 | | Descriptor: | (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide, Transient receptor potential cation channel subfamily A member 1 | | Authors: | Rohou, A, Rouge, L, Arthur, C.P, Volgraf, M, Chen, H. | | Deposit date: | 2020-04-11 | | Release date: | 2021-02-17 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | A TRPA1 inhibitor suppresses neurogenic inflammation and airway contraction for asthma treatment.
J.Exp.Med., 218, 2021
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