1TNE
 
 | | NMR STUDY OF Z-DNA AT PHYSIOLOGICAL SALT CONDITIONS, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | DNA (5'-D(*CP*GP*CP*(8MG)P*CP*G)-3') | | Authors: | Robinson, H, Wang, A.H.-J, Sugiyama, H, Kawai, K, Matsunaga, A, Fujimoto, K, Saito, I. | | Deposit date: | 1996-02-13 | | Release date: | 1996-07-11 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Synthesis, structure and thermodynamic properties of 8-methylguanine-containing oligonucleotides: Z-DNA under physiological salt conditions.
Nucleic Acids Res., 24, 1996
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8WU5
 | | The complex of CAG repeat sequence-specific binding cPIP and dsDNA with A-A mismatch | | Descriptor: | (1^2Z,4^2Z,11^2Z,14^2Z,22^2Z,25^2Z,32^2Z,35^2Z,19R,40R)-1^1,4^1,11^1,14^1,22^1,25^1,32^1,35^1-octamethyl-2,5,9,12,15,20,23,26,30,33,36,41-dodecaoxo-1^1H,4^1H,11^1H,14^1H,22^1H,25^1H,32^1H,35^1H-3,6,10,13,16,21,24,27,31,34,37,42-dodecaaza-1(2,4),11,22,32(4,2)-tetraimidazola-4,14,25,35(4,2)-tetrapyrrolacyclodotetracontaphane-19,40-diaminium, DNA (5'-D(*GP*CP*(CBR)P*GP*AP*GP*CP*AP*GP*CP*AP*CP*GP*GP*C)-3') | | Authors: | Abe, K, Takeda, K, Sugiyama, H. | | Deposit date: | 2023-10-20 | | Release date: | 2024-06-05 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Studies of a Complex of a CAG/CTG Repeat Sequence-Specific Binding Molecule and A-A-Mismatch-Containing DNA.
Jacs Au, 4, 2024
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2E4I
 | | Human Telomeric DNA mixed-parallel/antiparallel quadruplex under Physiological Ionic Conditions Stabilized by Proper Incorporation of 8-Bromoguanosines | | Descriptor: | DNA (5'-D(*DAP*(BGM)P*DGP*DGP*DTP*DTP*DAP*(BGM)P*DGP*DGP*DTP*DTP*DAP*(BGM)P*(BGM)P*DGP*DTP*DTP*DAP*(BGM)P*DGP*DG)-3') | | Authors: | Matsugami, A, Xu, Y, Noguchi, Y, Sugiyama, H, Katahira, M. | | Deposit date: | 2006-12-11 | | Release date: | 2007-12-11 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structure of a human telomeric DNA sequence stabilized by 8-bromoguanosine substitutions, as determined by NMR in a K+ solution
Febs J., 274, 2007
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6M5B
 | | X-ray crystal structure of cyclic-PIP and DNA complex in a reverse binding orientation | | Descriptor: | 1,2-ETHANEDIOL, 4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-~{N}-[2-[[(3~{S})-3-azanyl-4-oxidanylidene-butyl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide, DNA (5'-D(*CP*(CBR)P*AP*GP*GP*CP*CP*TP*GP*G)-3'), ... | | Authors: | Abe, K, Hirose, Y, Eki, H, Takeda, K, Bando, T, Endo, M, Sugiyama, H. | | Deposit date: | 2020-03-10 | | Release date: | 2020-06-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | X-ray Crystal Structure of a Cyclic-PIP-DNA Complex in the Reverse-Binding Orientation.
J.Am.Chem.Soc., 142, 2020
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1AO2
 | | cobalt(III)-deglycopepleomycin determined by NMR studies | | Descriptor: | AGLYCON OF PEPLOMYCIN, COBALT (III) ION, HYDROGEN PEROXIDE | | Authors: | Caceres-Cortes, J, Sugiyama, H, Ikudome, K, Saito, I, Wang, A.H.-J. | | Deposit date: | 1997-07-16 | | Release date: | 1999-07-30 | | Last modified: | 2024-03-13 | | Method: | SOLUTION NMR | | Cite: | Structures of cobalt(III)-pepleomycin and cobalt(III)-deglycopepleomycin (green forms) determined by NMR studies.
Eur.J.Biochem., 244, 1997
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1AO1
 | | INTERACTIONS OF DEGLYCOSYLATED COBALT(III)-PEPLEOMYCIN WITH DNA, NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | COBALT (III)-DEGLYCOPEPLEOMYCIN, DNA (5'-D(*CP*GP*TP*AP*CP*G)-3') | | Authors: | Caceres-Cortes, J, Sugiyama, H, Ikudome, K, Saito, I, Wang, A.H.-J. | | Deposit date: | 1997-07-16 | | Release date: | 1997-09-17 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Interactions of deglycosylated cobalt(III)-pepleomycin (green form) with DNA based on NMR structural studies,.
Biochemistry, 36, 1997
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1AO4
 | | COBALT(III)-PEPLOMYCIN COMPLEX DETERMINED BY NMR STUDIES | | Descriptor: | 3-O-carbamoyl-alpha-D-mannopyranose-(1-2)-alpha-L-gulopyranose, AGLYCON OF PEPLOMYCIN, COBALT (III) ION, ... | | Authors: | Caceres-Cortes, J, Sugiyama, H, Ikudome, K, Saito, I, Wang, A.H.-J. | | Deposit date: | 1997-07-16 | | Release date: | 1999-07-30 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Structures of cobalt(III)-pepleomycin and cobalt(III)-deglycopepleomycin (green forms) determined by NMR studies.
Eur.J.Biochem., 244, 1997
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1BE5
 | | STRUCTURAL STUDIES OF A STABLE PARALLEL-STRANDED DNA DUPLEX INCORPORATING ISOGUANINE:CYTOSINE AND ISOCYTOSINE:GUANINE BASE PAIRS BY NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | DNA DUPLEX (TGCACGGACT) | | Authors: | Yang, X.-L, Sugiyama, H, Ikeda, S, Saito, I, Wang, A.H.-J. | | Deposit date: | 1998-05-19 | | Release date: | 1998-08-12 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structural studies of a stable parallel-stranded DNA duplex incorporating isoguanine:cytosine and isocytosine:guanine basepairs by nuclear magnetic resonance spectroscopy.
Biophys.J., 75, 1998
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1CYZ
 | | NMR STRUCTURE OF THE GAACTGGTTC/TRI-IMIDAZOLE POLYAMIDE COMPLEX | | Descriptor: | (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1-METHYL-1 H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL-AMMONIUM, 5'-D(*GP*AP*AP*CP*TP*GP*GP*TP*TP*C)-3' | | Authors: | Yang, X.-L, Hubbard IV, R.B, Lee, M, Tao, Z.-F, Sugiyama, H, Wang, A.H.-J. | | Deposit date: | 1999-08-31 | | Release date: | 1999-09-14 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Imidazole-imidazole pair as a minor groove recognition motif for T:G mismatched base pairs
Nucleic Acids Res., 27, 1999
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5AX3
 | | Crystal structure of ERK2 complexed with allosteric and ATP-competitive inhibitors. | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, Mitogen-activated protein kinase 1, allosteric and ATP-competitive inhibitor | | Authors: | Kinoshita, T, Sugiyama, H, Mori, Y, Takahashi, N, Tomonaga, A. | | Deposit date: | 2015-07-14 | | Release date: | 2016-02-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.984 Å) | | Cite: | Identification of allosteric ERK2 inhibitors through in silico biased screening and competitive binding assay
Bioorg.Med.Chem.Lett., 26, 2016
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8RKI
 | | Molecular basis of ZP3/ZP1 heteropolymerization: crystal structure of a native vertebrate egg coat filament fragment | | Descriptor: | Choriogenin H, YTTERBIUM (III) ION, Zona pellucida sperm-binding protein 3, ... | | Authors: | Wiseman, B, Zamora-Caballero, S, de Sanctis, D, Yasumasu, S, Jovine, L. | | Deposit date: | 2023-12-25 | | Release date: | 2024-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (4.2 Å) | | Cite: | ZP2 cleavage blocks polyspermy by modulating the architecture of the egg coat.
Cell, 187, 2024
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8BQU
 | | Molecular basis of ZP3/ZP1 heteropolymerization: crystal structure of a native vertebrate egg coat filament | | Descriptor: | Choriogenin H, Zona pellucida sperm-binding protein 3, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Bokhove, M, de Sanctis, D, Yasumasu, S, Jovine, L. | | Deposit date: | 2022-11-21 | | Release date: | 2024-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | ZP2 cleavage blocks polyspermy by modulating the architecture of the egg coat.
Cell, 187, 2024
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6L01
 | | Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative | | Descriptor: | 2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid, DNA gyrase subunit B | | Authors: | Mima, M, Takeuchi, T, Ushiyama, F. | | Deposit date: | 2019-09-25 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Lead Identification of 8-(Methylamino)-2-oxo-1,2-dihydroquinoline Derivatives as DNA Gyrase Inhibitors: Hit-to-Lead Generation Involving Thermodynamic Evaluation.
Acs Omega, 5, 2020
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6KZV
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6KZZ
 | | Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative | | Descriptor: | 4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid, DNA gyrase subunit B | | Authors: | Mima, M, Takeuchi, T, Ushiyama, F. | | Deposit date: | 2019-09-25 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Lead Identification of 8-(Methylamino)-2-oxo-1,2-dihydroquinoline Derivatives as DNA Gyrase Inhibitors: Hit-to-Lead Generation Involving Thermodynamic Evaluation.
Acs Omega, 5, 2020
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7L4U
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 1h | | Descriptor: | (5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one, CHLORIDE ION, Monoglyceride lipase | | Authors: | Qin, L, Lane, W, Skene, R.J, Dougan, D. | | Deposit date: | 2020-12-21 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
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7L4W
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 2d | | Descriptor: | (2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one, Monoglyceride lipase | | Authors: | Qin, L, Gay, S.C, Lane, W, Skene, R.J. | | Deposit date: | 2020-12-21 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
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7L4T
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 1 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one, ACETATE ION, ... | | Authors: | Qin, L, Gay, S.C, Lane, W, Skene, R.J. | | Deposit date: | 2020-12-21 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
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7L50
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 4f | | Descriptor: | (2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one, ACETATE ION, Monoglyceride lipase | | Authors: | Qin, L, Lane, W, Skene, R.J. | | Deposit date: | 2020-12-21 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
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5ZUO
 | | Crystal Structure of BZ junction in diverse sequence | | Descriptor: | DNA (5'-D(*AP*CP*GP*GP*TP*TP*TP*AP*TP*CP*GP*CP*GP*CP*GP*CP*G)-3'), DNA (5'-D(*GP*TP*CP*GP*CP*GP*CP*GP*CP*GP*AP*TP*AP*AP*AP*CP*C)-3'), Double-stranded RNA-specific adenosine deaminase | | Authors: | Kim, K.K, Kim, D. | | Deposit date: | 2018-05-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.902 Å) | | Cite: | Sequence preference and structural heterogeneity of BZ junctions.
Nucleic Acids Res., 46, 2018
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5ZUP
 | | Crystal Structure of BZ junction in diverse sequence | | Descriptor: | (5'-D(*AP*CP*GP*GP*TP*TP*TP*AP*TP*CP*GP*CP*GP*CP*GP*CP*G)-3'), (5'-D(*GP*TP*CP*GP*CP*GP*CP*GP*CP*AP*AP*TP*AP*AP*AP*CP*C)-3'), Double-stranded RNA-specific adenosine deaminase | | Authors: | Kim, K.K, Kim, D. | | Deposit date: | 2018-05-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Sequence preference and structural heterogeneity of BZ junctions.
Nucleic Acids Res., 46, 2018
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6KZX
 | | Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative | | Descriptor: | 3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid, DNA gyrase subunit B | | Authors: | Mima, M, Takeuchi, T, Ushiyama, F. | | Deposit date: | 2019-09-25 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Lead Identification of 8-(Methylamino)-2-oxo-1,2-dihydroquinoline Derivatives as DNA Gyrase Inhibitors: Hit-to-Lead Generation Involving Thermodynamic Evaluation.
Acs Omega, 5, 2020
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7W5O
 | | Crystal structure of ERK2 with an allosteric inhibitor | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 13-[4-({Imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]-4,8-dioxa-12,14,16,18-tetraazatetracyclo[9.7.0.0^{3,9}.0^{12,17}]octadeca-1(11),2,9,15,17-pentaen-15-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Yoshida, M, Kinoshita, T. | | Deposit date: | 2021-11-30 | | Release date: | 2022-02-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Identification of a novel target site for ATP-independent ERK2 inhibitors.
Biochem.Biophys.Res.Commun., 593, 2022
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5ZUN
 | | Crystal structure of human monoacylglycerol lipase in complex with compound 3l | | Descriptor: | (4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Sogabe, S, Zama, Y, Lane, W, Snell, G. | | Deposit date: | 2018-05-08 | | Release date: | 2018-10-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Design, Synthesis, and Evaluation of Piperazinyl Pyrrolidin-2-ones as a Novel Series of Reversible Monoacylglycerol Lipase Inhibitors
J. Med. Chem., 61, 2018
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5ZU1
 | | Crystal Structure of BZ junction in diverse sequence | | Descriptor: | DNA (5'-D(*AP*CP*GP*GP*TP*TP*TP*AP*AP*GP*GP*CP*GP*CP*GP*CP*G)-3'), DNA (5'-D(*GP*TP*CP*GP*CP*GP*CP*GP*CP*CP*TP*TP*AP*AP*AP*CP*C)-3'), Double-stranded RNA-specific adenosine deaminase | | Authors: | Kim, K.K, Kim, D. | | Deposit date: | 2018-05-05 | | Release date: | 2018-08-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.009 Å) | | Cite: | Sequence preference and structural heterogeneity of BZ junctions.
Nucleic Acids Res., 46, 2018
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