9G2A
 
 | | Staphylococcus aureus MazF in complex with nanobody 4 | | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endoribonuclease MazF, ... | | Authors: | Prolic-Kalinsek, M, Zorzini, V, Haesaerts, S, Loris, R. | | Deposit date: | 2024-07-10 | | Release date: | 2024-07-17 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.046594 Å) | | Cite: | Staphylococcus aureus MazF in complex with nanobody 4.
To Be Published
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1FUF
 | | CRYSTAL STRUCTURE OF A 14BP RNA OLIGONUCLEOTIDE CONTAINING DOUBLE UU BULGES: A NOVEL INTRAMOLECULAR U*(AU) BASE TRIPLE | | Descriptor: | (5'-R(*GP*GP*UP*AP*UP*UP*UP*CP*GP*GP*UP*AP*(CBR)P*C)-3'), MAGNESIUM ION, SPERMINE | | Authors: | Deng, J, Xiong, Y, Sudarsanakumar, C, Shi, K, Sundaralingam, M. | | Deposit date: | 2000-09-15 | | Release date: | 2001-11-09 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of two forms of a 14-mer RNA/DNA chimer duplex with double UU bulges: a novel intramolecular U*(A x U) base triple.
RNA, 7, 2001
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5DMA
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8B73
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4ZZN
 | | Human ERK2 in complex with an inhibitor | | Descriptor: | 2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide, MITOGEN-ACTIVATED PROTEIN KINASE 1, SULFATE ION | | Authors: | Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K. | | Deposit date: | 2015-04-10 | | Release date: | 2015-05-27 | | Last modified: | 2015-08-26 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
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4IFL
 | | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | | Descriptor: | Nrf2 peptide, kelch-like ECH-associated protein 1 | | Authors: | Pan, H, Lin, M, Yang, Y, Callaway, K, Baker, J, Diep, L, Yan, J, Tanaka, K, Zhu, Y.L, Konradi, A.W, Jobling, M, Tam, D, Ren, Z, Cheung, H, Bova, M, Riley, B.E, Yao, N, Artis, D.R. | | Deposit date: | 2012-12-14 | | Release date: | 2013-12-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes
Acta Crystallogr.,Sect.D
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4IFN
 | | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | | Descriptor: | (1R,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, kelch-like ECH-associated protein 1 | | Authors: | Pan, H, Lin, M, Yang, Y, Callaway, K, Baker, J, Diep, L, Yan, J, Tanaka, K, Zhu, Y.L, Konradi, A.W, Jobling, M, Tam, D, Ren, Z, Cheung, H, Bova, M, Riley, B.E, Yao, N, Artis, D.R. | | Deposit date: | 2012-12-14 | | Release date: | 2013-12-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes
Acta Crystallogr.,Sect.D
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4IFJ
 | | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | | Descriptor: | Kelch-like ECH-associated protein 1 | | Authors: | Pan, H, Lin, M, Yang, Y, Callaway, K, Baker, J, Diep, L, Yan, J, Tanaka, K, Zhu, Y.L, Konradi, A.W, Jobling, M, Tam, D, Ren, Z, Cheung, H, Bova, M, Riley, B.E, Yao, N, Artis, D.R. | | Deposit date: | 2012-12-14 | | Release date: | 2014-08-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes
To be Published
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8H3G
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166V Mutant in Complex with Inhibitor Enstrelvir | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, GLYCEROL | | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | | Deposit date: | 2022-10-08 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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8H3L
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | | Deposit date: | 2022-10-08 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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8H3K
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir | | Descriptor: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, ... | | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | | Deposit date: | 2022-10-08 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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6TNE
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4I5M
 | | Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | | Descriptor: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK2 | | Authors: | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P, Neitz, R.J, Yao, N, Lin, M, Tonn, G, Zhang, H, Bova, M.P, Ren, Z, Tam, D, Ruslim, L, Baker, J, Diep, L, Fitzgerald, K, Hoffman, J, Motter, R, Fauss, D, Tanaka, P, Dappen, M, Jagodzinski, J, Chan, W, Konradi, A.W, Latimer, L, Zhu, Y.L, Artis, D.R, Sham, H.L, Anderson, J.P, Bergeron, M. | | Deposit date: | 2012-11-28 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
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5AHN
 | | IMP-bound form of the D199N mutant of IMPDH from Pseudomonas aeruginosa | | Descriptor: | INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE, INOSINIC ACID, MAGNESIUM ION | | Authors: | Labesse, G, Alexandre, T, Gelin, M, Haouz, A, Munier-Lehmann, H. | | Deposit date: | 2015-02-06 | | Release date: | 2015-07-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.652 Å) | | Cite: | Crystallographic Studies of Two Variants of Pseudomonas Aeruginosa Impdh with Impaired Allosteric Regulation
Acta Crystallogr.,Sect.D, 71, 2015
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138D
 | | A-DNA DECAMER D(GCGGGCCCGC)-HEXAGONAL CRYSTAL FORM | | Descriptor: | DNA (5'-D(*GP*CP*GP*GP*GP*CP*CP*CP*GP*C)-3') | | Authors: | Ramakrishnan, B, Sundaralingam, M. | | Deposit date: | 1993-09-15 | | Release date: | 1994-01-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evidence for crystal environment dominating base sequence effects on DNA conformation: crystal structures of the orthorhombic and hexagonal polymorphs of the A-DNA decamer d(GCGGGCCCGC) and comparison with their isomorphous crystal structures.
Biochemistry, 32, 1993
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137D
 | | A-DNA DECAMER D(GCGGGCCCGC)-ORTHORHOMBIC CRYSTAL FORM | | Descriptor: | DNA (5'-D(*GP*CP*GP*GP*GP*CP*CP*CP*GP*C)-3') | | Authors: | Ramakrishnan, B, Sundaralingam, M. | | Deposit date: | 1993-09-15 | | Release date: | 1994-01-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Evidence for crystal environment dominating base sequence effects on DNA conformation: crystal structures of the orthorhombic and hexagonal polymorphs of the A-DNA decamer d(GCGGGCCCGC) and comparison with their isomorphous crystal structures.
Biochemistry, 32, 1993
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6D39
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6D38
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116D
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117D
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3RTP
 | | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration | | Descriptor: | Mitogen-activated protein kinase 10, N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | | Authors: | Bowers, S, Truong, A.P, Neitz, R.J, Hom, R.K, Sealy, J.M, Probst, G.D, Quincy, Q, Peterson, B, Chan, W, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Pan, H, Lin, M, Yao, N, Artis, D.R, Zhang, H, Chen, L, Dryer, M, Samant, B, Zmolek, W, Wong, K, Lorentzen, C, Goldbach, E, Tonn, G, Quinn, K.P, Sauer, J, Wright, S, Powell, K, Ruslim, L, Ren, Z, Bard, F, Yednock, T.A, Griswold-Prenne, I. | | Deposit date: | 2011-05-03 | | Release date: | 2013-05-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration.
Bioorg.Med.Chem.Lett., 21, 2011
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100D
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118D
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195D
 | | X-RAY STRUCTURES OF THE B-DNA DODECAMER D(CGCGTTAACGCG) WITH AN INVERTED CENTRAL TETRANUCLEOTIDE AND ITS NETROPSIN COMPLEX | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*TP*TP*AP*AP*CP*GP*CP*G)-3'), NETROPSIN | | Authors: | Balendiran, K, Rao, S.T, Sekharudu, C.Y, Zon, G, Sundaralingam, M. | | Deposit date: | 1994-10-04 | | Release date: | 1995-02-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | X-ray structures of the B-DNA dodecamer d(CGCGTTAACGCG) with an inverted central tetranucleotide and its netropsin complex.
Acta Crystallogr.,Sect.D, 51, 1995
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159D
 | | SIDE BY SIDE BINDING OF TWO DISTAMYCIN A DRUGS IN THE MINOR GROOVE OF AN ALTERNATING B-DNA DUPLEX | | Descriptor: | DISTAMYCIN A, DNA (5'-D(*IP*CP*IP*CP*IP*CP*IP*C)-3'), MAGNESIUM ION | | Authors: | Chen, X, Ramakrishnan, B, Rao, S.T, Sundaralingam, M. | | Deposit date: | 1994-02-10 | | Release date: | 1995-02-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Binding of two distamycin A molecules in the minor groove of an alternating B-DNA duplex.
Nat.Struct.Biol., 1, 1994
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