3Q4H
| Crystal structure of the Mycobacterium smegmatis EsxGH complex (MSMEG_0620-MSMEG_0621) | Descriptor: | Low molecular weight protein antigen 7, Pe family protein | Authors: | Chan, S, Harris, L, Kuo, E, Ahn, C, Zhou, T.T, Nguyen, L, Shin, A, Sawaya, M.R, Cascio, D, Arbing, M.A, Eisenberg, D, Integrated Center for Structure and Function Innovation (ISFI), TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2010-12-23 | Release date: | 2011-01-26 | Last modified: | 2014-05-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Heterologous expression of mycobacterial Esx complexes in Escherichia coli for structural studies is facilitated by the use of maltose binding protein fusions. Plos One, 8, 2013
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5ZWV
| Structural Basis for the Enantioselectivity of Est-Y29 toward (S)-ketoprofen | Descriptor: | Est-Y29 | Authors: | Ngo, D.T, Oh, C, Park, K, Nguyen, L, Byun, H.M, Kim, S, Yoon, S, Ryu, Y, Ryu, B.H, Kim, T.D, Yang, J.W. | Deposit date: | 2018-05-17 | Release date: | 2019-03-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.099 Å) | Cite: | Structural Basis for the Enantioselectivity of Esterase Est-Y29 toward (S)-Ketoprofen Acs Catalysis, 9, 2019
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5ZWQ
| Structural Basis for the Enantioselectivity of Est-Y29 toward (S)-ketoprofen | Descriptor: | Est-Y29, GLYCEROL, ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate | Authors: | Ngo, D.T, Oh, C, Park, K, Nguyen, L, Byun, H.M, Kim, S, Yoon, S, Ryu, Y, Ryu, B.H, Kim, T.D, Yang, J.W, Kim, K.K. | Deposit date: | 2018-05-16 | Release date: | 2019-03-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.797 Å) | Cite: | Structural Basis for the Enantioselectivity of Esterase Est-Y29 toward (S)-Ketoprofen Acs Catalysis, 9, 2019
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5ZWR
| Structural Basis for the Enantioselectivity of Est-Y29 toward (S)-ketoprofen | Descriptor: | (2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid, Est-Y29, GLYCEROL | Authors: | Ngo, D.T, Oh, C, Park, K, Nguyen, L, Byun, H.M, Kim, S, Yoon, S, Ryu, Y, Ryu, B.H, Kim, T.D, Kim, K.K. | Deposit date: | 2018-05-16 | Release date: | 2019-03-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structural Basis for the Enantioselectivity of Esterase Est-Y29 toward (S)-Ketoprofen Acs Catalysis, 9, 2019
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3BXY
| Crystal structure of tetrahydrodipicolinate N-succinyltransferase from E. coli | Descriptor: | 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase | Authors: | Kozlov, G, Gehring, K, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | Deposit date: | 2008-01-15 | Release date: | 2008-01-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of Escherichia coli tetrahydrodipicolinate N-succinyltransferase reveals the role of a conserved C-terminal helix in cooperative substrate binding. Febs Lett., 582, 2008
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7LBC
| Structure of human GGT1 in complex with Lnt2-65 compound | Descriptor: | (2R)-2-[(2-aminoethyl)amino]-4-boronobutanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Terzyan, S.S, Hanigan, M. | Deposit date: | 2021-01-07 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Design and evaluation of novel analogs of 2-amino-4-boronobutanoic acid (ABBA) as inhibitors of human gamma-glutamyl transpeptidase. Bioorg.Med.Chem., 73, 2022
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7LD9
| Structure of human GGT1 in complex with ABBA | Descriptor: | (2R)-2-amino-4-boronobutanoic acid, (2S)-2-amino-4-boronobutanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Terzyan, S.S, Hanigan, M. | Deposit date: | 2021-01-12 | Release date: | 2022-02-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Design and evaluation of novel analogs of 2-amino-4-boronobutanoic acid (ABBA) as inhibitors of human gamma-glutamyl transpeptidase. Bioorg.Med.Chem., 73, 2022
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2QHO
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4W2R
| Structure of Hs/AcPRC2 in complex with 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | Descriptor: | 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | Deposit date: | 2017-09-25 | Release date: | 2017-12-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497). J. Med. Chem., 61, 2018
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4OCZ
| Crystal structure of human soluble epoxide hydrolase complexed with 1-(1-isobutyrylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea | Descriptor: | 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | Authors: | Lee, K.S.S, Liu, J, Wagner, K.M, Pakhomova, S, Dong, H, Morriseau, C, Fu, S.H, Yang, J, Wang, P, Ulu, A, Mate, C, Nguyen, L, Wullf, H, Eldin, M.L, Mara, A.A, Newcomer, M.E, Zeldin, D.C, Hammock, B.D. | Deposit date: | 2014-01-09 | Release date: | 2014-09-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Optimized inhibitors of soluble epoxide hydrolase improve in vitro target residence time and in vivo efficacy. J.Med.Chem., 57, 2014
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4OD0
| Crystal structure of human soluble epoxide hydrolase complexed with 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea | Descriptor: | 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | Authors: | Lee, K.S.S, Liu, J, Wagner, K.M, Pakhomova, S, Dong, H, Morisseau, C, Fu, S.H, Yang, J, Wang, P, Ulu, A, Mate, C, Nguyen, L, Wullf, H, Eldin, M.L, Mara, A.A, Newcomer, M.E, Zeldin, D.C, Hammock, B.D. | Deposit date: | 2014-01-09 | Release date: | 2014-09-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.92 Å) | Cite: | Optimized inhibitors of soluble epoxide hydrolase improve in vitro target residence time and in vivo efficacy. J.Med.Chem., 57, 2014
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8A53
| Crystal structure of AtMCA-IIf C147A (metacaspase 9) from Arabidopsis thaliana | Descriptor: | Metacaspase-9, NITRATE ION | Authors: | Sabljic, I, Stael, S, Stahlberg, J, Bozhkov, P. | Deposit date: | 2022-06-14 | Release date: | 2023-05-31 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-function study of a Ca 2+ -independent metacaspase involved in lateral root emergence. Proc.Natl.Acad.Sci.USA, 120, 2023
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3KUT
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3KUS
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3KUR
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6Z1C
| Crystal structure of Arabidopsis thaliana CK2-alpha-1 in complex with TTP-22 | Descriptor: | 3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid, CHLORIDE ION, Casein kinase II subunit alpha-1 | Authors: | Demulder, M, Loris, R, De Veylder, L. | Deposit date: | 2020-05-13 | Release date: | 2021-03-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Arabidopsis casein kinase 2 triggers stem cell exhaustion under Al toxicity and phosphate deficiency through activating the DNA damage response pathway. Plant Cell, 33, 2021
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4ANV
| Complexes of PI3Kgamma with isoform selective inhibitors. | Descriptor: | 2-{4-[(4'-METHOXYBIPHENYL-3-YL)SULFONYL]PIPERAZIN-1-YL}-3-(4-METHOXYPHENYL)PYRAZINE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | Authors: | Foster, P.G, Lougheed, J.C. | Deposit date: | 2012-03-22 | Release date: | 2012-05-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | The Discovery of a Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors J.Med.Chem., 55, 2012
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4ANW
| Complexes of PI3Kgamma with isoform selective inhibitors. | Descriptor: | 3-AMINO-6-{4-CHLORO-3-[(2,3-DIFLUOROPHENYL)SULFAMOYL]PHENYL}-N-METHYLPYRAZINE-2-CARBOXAMIDE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | Authors: | Foster, P.G, Lougheed, J.C. | Deposit date: | 2012-03-22 | Release date: | 2012-05-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | The Discovery of a Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors J.Med.Chem., 55, 2012
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4ANX
| Complexes of PI3Kgamma with isoform selective inhibitors. | Descriptor: | 5-{3-[(4-{3-[4-(1-methylethyl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | Authors: | Foster, P.G, Lougheed, J.C. | Deposit date: | 2012-03-22 | Release date: | 2012-05-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | The Discovery of a Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors J.Med.Chem., 55, 2012
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4ANU
| Complexes of PI3Kgamma with isoform selective inhibitors. | Descriptor: | 3-AMINO-N-METHYL-6-[3-(1H-TETRAZOL-5-YL)PHENYL]PYRAZINE-2-CARBOXAMIDE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | Authors: | Foster, P.G, Lougheed, J.C. | Deposit date: | 2012-03-22 | Release date: | 2012-05-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | The Discovery of a Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors J.Med.Chem., 55, 2012
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7KJS
| Crystal structure of CDK2/cyclin E in complex with PF-06873600 | Descriptor: | 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | Authors: | McTigue, M.A, He, Y, Ferre, R.A. | Deposit date: | 2020-10-26 | Release date: | 2021-06-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.187 Å) | Cite: | Discovery of PF-06873600, a CDK2/4/6 Inhibitor for the Treatment of Cancer. J.Med.Chem., 64, 2021
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6GMM
| Crystal structure of Helicobacter pylori adhesin LabA | Descriptor: | adhesin LabA | Authors: | Paraskevopoulou, V, Overman, R.C, Stolnik, S, Winkler, S, Gellert, P, Falcone, F.H, Schimpl, M. | Deposit date: | 2018-05-27 | Release date: | 2019-12-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Structural and binding characterization of the LacdiNAc-specific adhesin (LabA; HopD) exodomain from Helicobacter pylori Current Research in Structural Biology, 2021
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3OGI
| Crystal structure of the Mycobacterium tuberculosis H37Rv EsxOP complex (Rv2346c-Rv2347c) | Descriptor: | Putative ESAT-6-like protein 6, Putative ESAT-6-like protein 7 | Authors: | Arbing, M.A, Chan, S, Zhou, T.T, Ahn, C, Harris, L, Kuo, E, Sawaya, M.R, Cascio, D, Eisenberg, D, Integrated Center for Structure and Function Innovation (ISFI), TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2010-08-16 | Release date: | 2010-08-25 | Last modified: | 2014-05-21 | Method: | X-RAY DIFFRACTION (2.549 Å) | Cite: | Heterologous expression of mycobacterial Esx complexes in Escherichia coli for structural studies is facilitated by the use of maltose binding protein fusions. Plos One, 8, 2013
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6B3W
| Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | Descriptor: | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit,Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | Deposit date: | 2017-09-25 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497). J. Med. Chem., 61, 2018
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4QHC
| Structure of M.Tuberculosis Betalactamase (Blac) with inhibitor having novel mechanism | Descriptor: | (3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Hazra, S, Blanchard, J. | Deposit date: | 2014-05-28 | Release date: | 2015-07-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.899 Å) | Cite: | Kinetic and Structural Characterization of the Interaction of 6-Methylidene Penem 2 with the beta-Lactamase from Mycobacterium tuberculosis. Biochemistry, 54, 2015
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