5TIN
 
 | | Crystal Structure of Human Glycine Receptor alpha-3 Mutant N38Q Bound to AM-3607 | | Descriptor: | (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, CHLORIDE ION, GLYCINE, ... | | Authors: | Shaffer, P.L, Huang, X, Chen, H. | | Deposit date: | 2016-10-03 | | Release date: | 2017-01-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Crystal Structures of Human GlyRa3 Bound to a Novel Class of Potentiators with Efficacy in a Mouse Model of Neuropathic Pain
To Be Published
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6P8F
 | | Crystal structure of CDK4 in complex with CyclinD1 and P27 | | Descriptor: | Cyclin-dependent kinase 4, Cyclin-dependent kinase inhibitor 1B, G1/S-specific cyclin-D1 | | Authors: | Guiley, K.Z, Stevenson, J.W, Lou, K, Barkovich, K.J, Bunch, K, Tripathi, S.M, Shokat, K.M, Rubin, S.M. | | Deposit date: | 2019-06-07 | | Release date: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | p27 allosterically activates cyclin-dependent kinase 4 and antagonizes palbociclib inhibition.
Science, 366, 2019
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6P0D
 | | Human DNA Ligase 1 (E346A/E592A) Bound to an Adenylated, hydroxyl terminated DNA nick | | Descriptor: | ADENOSINE MONOPHOSPHATE, DI(HYDROXYETHYL)ETHER, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*TP*C)-3'), ... | | Authors: | Schellenberg, M.J, Williams, R.S, Tumbale, P.S, Riccio, A.A. | | Deposit date: | 2019-05-16 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Two-tiered enforcement of high-fidelity DNA ligation.
Nat Commun, 10, 2019
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6P0C
 | | Human DNA Ligase 1 Bound to an Adenylated, hydroxyl terminated DNA nick in EDTA | | Descriptor: | ADENOSINE MONOPHOSPHATE, DI(HYDROXYETHYL)ETHER, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*TP*C)-3'), ... | | Authors: | Schellenberg, M.J, Tumbale, P.S, Riccio, A.A, Williams, R.S. | | Deposit date: | 2019-05-16 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Two-tiered enforcement of high-fidelity DNA ligation.
Nat Commun, 10, 2019
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6P2H
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4WX4
 | | Crystal structure of adenovirus 8 protease in complex with a nitrile inhibitor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCINE, N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide, ... | | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | | Deposit date: | 2014-11-13 | | Release date: | 2015-01-14 | | Last modified: | 2015-01-28 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease.
Bioorg.Med.Chem.Lett., 25, 2015
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6P3T
 | | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT449 | | Descriptor: | AMMONIUM ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2019-05-24 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Probing the Robustness of Inhibitors of Tuberculosis Aminoglycoside Resistance Enzyme Eis by Mutagenesis.
Acs Infect Dis., 5, 2019
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4X20
 | | Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications | | Descriptor: | 2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Parris, K.D. | | Deposit date: | 2014-11-25 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications.
J.Med.Chem., 57, 2014
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4WX6
 | | Crystal structure of human adenovirus 8 protease with an irreversible vinyl sulfone inhibitor | | Descriptor: | N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide, PVI, Protease | | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | | Deposit date: | 2014-11-13 | | Release date: | 2015-01-14 | | Last modified: | 2015-01-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease.
Bioorg.Med.Chem.Lett., 25, 2015
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5THQ
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4X1I
 | | Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications | | Descriptor: | 2-methyl-L-alanyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Parris, K.D. | | Deposit date: | 2014-11-24 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications.
J.Med.Chem., 57, 2014
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4WX7
 | | Crystal structure of adenovirus 8 protease with a nitrile inhibitor | | Descriptor: | 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide, PVI, Protease | | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | | Deposit date: | 2014-11-13 | | Release date: | 2015-01-14 | | Last modified: | 2015-01-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease.
Bioorg.Med.Chem.Lett., 25, 2015
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6PGS
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6PH7
 | | Crystal structure of bovine opsin with nerol bound | | Descriptor: | (2Z)-3,7-dimethylocta-2,6-dien-1-ol, G protein CT2 peptide, PALMITIC ACID, ... | | Authors: | Eger, B.T, Morizumi, T, Ernst, O.P. | | Deposit date: | 2019-06-25 | | Release date: | 2020-07-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.902 Å) | | Cite: | Odorant-binding site in visual opsin
To Be Published
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4X1Y
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3IDB
 | | Crystal structure of (108-268)RIIb:C holoenzyme of cAMP-dependent protein kinase | | Descriptor: | MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Brown, S.H.J, Wu, J, Kim, C, Alberto, K, Taylor, S.S. | | Deposit date: | 2009-07-20 | | Release date: | 2009-09-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Novel isoform-specific interfaces revealed by PKA RIIbeta holoenzyme structures.
J.Mol.Biol., 393, 2009
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5TZ3
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX with [1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-N-(naphthalene-2-yl)piperidine-3-carboxamide | | Descriptor: | (3~{R})-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-~{N}-naphthalen-2-yl-piperidine-3-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Xu, R, Aertgeerts, K. | | Deposit date: | 2016-11-21 | | Release date: | 2017-02-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
J. Med. Chem., 60, 2017
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6P09
 | | Human DNA Ligase 1 Bound to an Adenylated, dideoxy Terminated DNA nick with 200 mM Mg2+ | | Descriptor: | ADENOSINE MONOPHOSPHATE, DI(HYDROXYETHYL)ETHER, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*TP*C)-3'), ... | | Authors: | Schellenberg, M.J, Williams, R.S, Tumbale, P.S, Riccio, A.A. | | Deposit date: | 2019-05-16 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.052 Å) | | Cite: | Two-tiered enforcement of high-fidelity DNA ligation.
Nat Commun, 10, 2019
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5U00
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 3,3-difluoro-1-[(4-fluoro-3-iodophenyl)carbonyl]-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | | Descriptor: | MAGNESIUM ION, ZINC ION, [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluoro-3-iodophenyl)methanone, ... | | Authors: | Xu, R, Aertgeerts, K. | | Deposit date: | 2016-11-22 | | Release date: | 2017-02-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
J. Med. Chem., 60, 2017
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4XLG
 | | C. glabrata Slx1 in complex with Slx4CCD. | | Descriptor: | CHLORIDE ION, Structure-specific endonuclease subunit SLX1, Structure-specific endonuclease subunit SLX4, ... | | Authors: | Gaur, V, Wyatt, H.D.M, Komorowska, W, Szczepanowski, R.H, de Sanctis, D, Gorecka, K.M, West, S.C, Nowotny, M. | | Deposit date: | 2015-01-13 | | Release date: | 2015-03-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural and Mechanistic Analysis of the Slx1-Slx4 Endonuclease.
Cell Rep, 10, 2015
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4XLS
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5U6I
 | | Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity | | Descriptor: | 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W. | | Deposit date: | 2016-12-08 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.
J. Med. Chem., 60, 2017
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4XI2
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6P8H
 | | Crystal structure of CDK4 in complex with CyclinD1 and P21 | | Descriptor: | Cyclin-dependent kinase 4, Cyclin-dependent kinase inhibitor 1, G1/S-specific cyclin-D1 | | Authors: | Guiley, K.Z, Stevenson, J.W, Lou, K, Barkovich, K.J, Bunch, K, Tripathi, S.M, Shokat, K.M, Rubin, S.M. | | Deposit date: | 2019-06-07 | | Release date: | 2019-12-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | p27 allosterically activates cyclin-dependent kinase 4 and antagonizes palbociclib inhibition.
Science, 366, 2019
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4XLR
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