4KHM
 
 | | HCV NS5B GT1A with GSK5852 | | Descriptor: | HCV Polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-04-30 | | Release date: | 2013-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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4KD7
 | | Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5(pyridine-4-yl)phenyl]prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4-diamine | | Descriptor: | 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Lamb, K.M, Anderson, A.C. | | Deposit date: | 2013-04-24 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.715 Å) | | Cite: | Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
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4KBI
 | | HCV NS5B GT1B N316Y with CMPD 4 | | Descriptor: | 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-04-23 | | Release date: | 2013-05-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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4KRN
 | | Nanobody/VHH domain EgA1 | | Descriptor: | Nanobody/VHH domain EgA1, SULFATE ION | | Authors: | Ferguson, K.M, Schmitz, K.R. | | Deposit date: | 2013-05-16 | | Release date: | 2013-08-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.553 Å) | | Cite: | Structural Evaluation of EGFR Inhibition Mechanisms for Nanobodies/VHH Domains.
Structure, 21, 2013
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4LBH
 | | 5-chloro-2-hydroxyhydroquinone dehydrochlorinase (TftG) from Burkholderia phenoliruptrix AC1100: Apo-form | | Descriptor: | 5-chloro-2-hydroxyhydroquinone dehydrochlorinase (TftG), DI(HYDROXYETHYL)ETHER | | Authors: | Hayes, R.P, Lewis, K.M, Xun, L, Kang, C. | | Deposit date: | 2013-06-20 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Catalytic Mechanism of 5-Chlorohydroxyhydroquinone Dehydrochlorinase from the YCII Superfamily of Largely Unknown Function.
J.Biol.Chem., 288, 2013
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4L9S
 | | Crystal Structure of H-Ras G12C, GDP-bound | | Descriptor: | CALCIUM ION, GTPase HRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-06-18 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.606 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4LGH
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4LGG
 | | Structure of 3MB-PP1 bound to analog-sensitive Src kinase | | Descriptor: | 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Lopez, M.S, Dar, A.C, Shokat, K.M. | | Deposit date: | 2013-06-27 | | Release date: | 2013-08-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Structure-guided inhibitor design expands the scope of analog-sensitive kinase technology.
Acs Chem.Biol., 8, 2013
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4KAI
 | | HCV NS5B GT1B N316 with GSK5852A | | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-04-22 | | Release date: | 2013-05-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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4KE5
 | | HCV NS5B GT1B N316Y with GSK5852 | | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-04-25 | | Release date: | 2013-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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4M1Y
 | | Crystal Structure of small molecule vinylsulfonamide 15 covalently bound to K-Ras G12C | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-08-04 | | Release date: | 2013-11-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.491 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4KAK
 | | Crystal structure of human dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3S)-3-[3-methoxy-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006) | | Descriptor: | 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, CALCIUM ION, Dihydrofolate reductase, ... | | Authors: | Lamb, K.M, Anderson, A.C. | | Deposit date: | 2013-04-22 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
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4KBN
 | | human dihydrofolate reductase complexed with NADPH and 5-{3-[3-(3,5-pyrimidine)]-phenyl-prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4diamine | | Descriptor: | 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine, AMMONIUM ION, CHLORIDE ION, ... | | Authors: | Lamb, K.M, Anderson, A.C. | | Deposit date: | 2013-04-23 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
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4KKR
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4KRM
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4LY7
 | | Ancestral RNase H | | Descriptor: | Ribonuclease H, SULFATE ION | | Authors: | Hart, K.M, Harms, M.J, Schmidt, B.H, Elya, C, Thornton, J.W, Marqusee, S. | | Deposit date: | 2013-07-30 | | Release date: | 2014-11-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Thermodynamic system drift in protein evolution.
Plos Biol., 12, 2014
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4LYH
 | | Crystal Structure of small molecule vinylsulfonamide 9 covalently bound to K-Ras G12C | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-07-31 | | Release date: | 2013-11-27 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.371 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4KKQ
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4K7C
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4KNB
 | | C-Met in complex with OSI ligand | | Descriptor: | 7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine, GAMMA-BUTYROLACTONE, Hepatocyte growth factor receptor | | Authors: | Wang, J, Steinig, A.G, Li, A.H, Chen, X, Dong, H, Ferraro, C, Jin, M, Kadalbajoo, M, Kleinberg, A, Stolz, K.M, Tavares-Greco, P.A, Wang, T, Albertella, M.R, Peng, Y, Crew, L, Kahler, J. | | Deposit date: | 2013-05-09 | | Release date: | 2014-04-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Novel 6-aminofuro[3,2-c]pyridines as potent, orally efficacious inhibitors of cMET and RON kinases.
Bioorg.Med.Chem.Lett., 23, 2013
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4KRL
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4M22
 | | Crystal Structure of small molecule acrylamide 16 covalently bound to K-Ras G12C | | Descriptor: | 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one, GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-08-05 | | Release date: | 2013-11-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4LPK
 | | Crystal Structure of K-Ras WT, GDP-bound | | Descriptor: | CALCIUM ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-07-16 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4LSN
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ518), a non-nucleoside inhibitor | | Descriptor: | (2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, HIV-1 reverse transcriptase, p51 subunit, ... | | Authors: | Gray, W.T, Frey, K.M, Anderson, K.S. | | Deposit date: | 2013-07-22 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase.
Chem.Biol.Drug Des., 83, 2014
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4LUC
 | | Crystal Structure of small molecule disulfide 6 bound to K-Ras G12C | | Descriptor: | CALCIUM ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-07-25 | | Release date: | 2013-11-27 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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