5L8N
 
 | | crystal structure of human FABP6 protein with fragment 1 | | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 5,6-dimethyl-1~{H}-benzimidazol-2-amine, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Hendrick, A, Mueller, I, Leonard, P.M, Davenport, R, Mitchell, P. | | Deposit date: | 2016-06-08 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6).
J.Med.Chem., 59, 2016
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8T71
 | | Crystal Structure of WT KRAS4a with bound GDP and Mg ion | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Tran, T.H, Whitley, M.J, Dharmaiah, S, Simanshu, D.K. | | Deposit date: | 2023-06-19 | | Release date: | 2024-02-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Comparative analysis of KRAS4a and KRAS4b splice variants reveals distinctive structural and functional properties.
Sci Adv, 10, 2024
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8T72
 | | Crystal structure of WT KRAS4a with bound GMPPNP and Mg ion | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Tran, T.H, Whitley, M.J, Dharmaiah, S, Simanshu, D.K. | | Deposit date: | 2023-06-19 | | Release date: | 2024-02-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Comparative analysis of KRAS4a and KRAS4b splice variants reveals distinctive structural and functional properties.
Sci Adv, 10, 2024
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8T73
 | | Crystal structure of KRAS4a-R151G with bound GDP and Mg ion | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Tran, T.H, Whitley, M.J, Dharmaiah, S, Simanshu, D.K. | | Deposit date: | 2023-06-19 | | Release date: | 2024-02-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Comparative analysis of KRAS4a and KRAS4b splice variants reveals distinctive structural and functional properties.
Sci Adv, 10, 2024
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8T75
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8T74
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5W2Q
 | | Crystal structure of Mycobacterium tuberculosis KasA in complex with 6U5 | | Descriptor: | 3,3',3''-phosphanetriyltripropanoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 1, GLYCEROL, ... | | Authors: | Capodagli, G.C, Neiditch, M.B. | | Deposit date: | 2017-06-06 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synergistic Lethality of a Binary Inhibitor of Mycobacterium tuberculosis KasA.
MBio, 9, 2018
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7D5L
 | | Discovery of BMS-986144, a Third Generation, Pan Genotype NS3/4A Protease Inhibitor for the Treatment of Hepatitis C Virus Infection | | Descriptor: | NS3/4A Protease, ZINC ION, [1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate | | Authors: | Ghosh, K, Anumula, R, Kumar, A. | | Deposit date: | 2020-09-26 | | Release date: | 2020-12-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of BMS-986144, a Third-Generation, Pan-Genotype NS3/4A Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
J.Med.Chem., 63, 2020
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5W2O
 | | Crystal structure of Mycobacterium tuberculosis KasA | | Descriptor: | 3,3',3''-phosphanetriyltripropanoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 1, CHLORIDE ION, ... | | Authors: | Capodagli, G.C, Neiditch, M.B. | | Deposit date: | 2017-06-06 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synergistic Lethality of a Binary Inhibitor of Mycobacterium tuberculosis KasA.
MBio, 9, 2018
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5W2S
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6Z7G
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4NWK
 | | Crystal structure of hepatis c virus protease (ns3) complexed with bms-605339 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-n-((1r,2s)-1-((cyclopropylsulfonyl)carba moyl)-2-vinylcyclopropyl)-4-((6-methoxy-1-isoquinolinyl)ox y)-l-prolinamide | | Descriptor: | GLYCEROL, HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide, ... | | Authors: | Muckelbauer, J.K, Klei, H.E. | | Deposit date: | 2013-12-06 | | Release date: | 2014-03-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
J.Med.Chem., 57, 2014
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5UGH
 | | Crystal structure of Mat2a bound to the allosteric inhibitor PF-02929366 | | Descriptor: | 2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine, S-adenosylmethionine synthase isoform type-2 | | Authors: | Kaiser, S.E, Feng, J, Stewart, A.E. | | Deposit date: | 2017-01-08 | | Release date: | 2017-05-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.062 Å) | | Cite: | Targeting S-adenosylmethionine biosynthesis with a novel allosteric inhibitor of Mat2A.
Nat. Chem. Biol., 13, 2017
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4IWV
 | | Crystals structure of Human Glucokinase in complex with small molecule activator | | Descriptor: | (2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)propanamide, Glucokinase isoform 3, SODIUM ION, ... | | Authors: | Ogg, D.J, Hargreaves, D, Gerhardt, S, Flavell, L, McAlister, M. | | Deposit date: | 2013-01-24 | | Release date: | 2013-04-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Optimising pharmacokinetics of glucokinase activators with matched triplicate design sets the discovery of AZD3651 and AZD9485
To be Published
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5W6E
 | | PDE1b complexed with compound 3S | | Descriptor: | 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2017-06-16 | | Release date: | 2018-05-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Potent and Selective Periphery-Restricted Quinazoline Inhibitors of the Cyclic Nucleotide Phosphodiesterase PDE1.
J. Med. Chem., 61, 2018
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4NPW
 | | Crystal structure of human PDE1B bound to inhibitor 19A (7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine) | | Descriptor: | 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | | Authors: | Pandit, J, Evdomikov, A, Mansour, M, Simons, S. | | Deposit date: | 2013-11-22 | | Release date: | 2014-07-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1
MEDCHEMCOMM, 2014
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4NPV
 | | Crystal structure of human PDE1B bound to inhibitor 7A (6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine) | | Descriptor: | 6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | | Authors: | Pandit, J, Evdomikov, A, Mansour, M, Simons, S. | | Deposit date: | 2013-11-22 | | Release date: | 2014-07-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1
MEDCHEMCOMM, 2014
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7T9P
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7TAH
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7TAJ
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7TAF
 | | Cryo-EM structure of Human Enterovirus D68 US/MO/14-18947 strain virion in complex with inhibitor 11526092 | | Descriptor: | N,N-dimethyl-5-(3-{2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy}propyl)-1,2-oxazole-3-carboxamide, viral protein 1, viral protein 2, ... | | Authors: | Fu, J, Klose, T, Kuhn, R.J, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2021-12-20 | | Release date: | 2023-01-25 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2 Å) | | Cite: | Isoxazole-3-Carboxamide Derivatives of Pleconaril Destabilize the Viral Capsid of Enterovirus-D68
To Be Published
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7TAG
 | | Cryo-EM structure of Human Enterovirus D68 US/MO/14-18947 strain virion in complex with pleconaril | | Descriptor: | 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE, viral protein 1, viral protein 2, ... | | Authors: | Fu, J, Klose, T, Kuhn, R.J, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2021-12-20 | | Release date: | 2023-01-25 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Isoxazole-3-Carboxamide Derivatives of Pleconaril Destabilize the Viral Capsid of Enterovirus-D68
To Be Published
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1GXE
 | | Central domain of cardiac myosin binding protein C | | Descriptor: | MYOSIN BINDING PROTEIN C, CARDIAC-TYPE | | Authors: | Pfuhl, M. | | Deposit date: | 2002-04-03 | | Release date: | 2003-06-12 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure, Stability and Dynamics of the Central Domain of Cardiac Myosin Binding Protein C (Mybp-C): Implications for Multidomain Assembly and Causes for Cardiomyopathy
J.Mol.Biol., 329, 2003
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8FIU
 | | Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold | | Descriptor: | 1,2-ETHANEDIOL, HIV-1 capsid, N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | | Authors: | Nolte, R.T. | | Deposit date: | 2022-12-16 | | Release date: | 2023-02-15 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Potent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold.
J.Med.Chem., 66, 2023
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8FEZ
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