4Y06
 
 | | Crystal structure of the DAP BII (G675R) dipeptide complex | | Descriptor: | Dipeptidyl aminopeptidase BII, GLUTAMIC ACID, GLYCEROL, ... | | Authors: | Sakamoto, Y, Iizuka, I, Tateoka, C, Roppongi, S, Fujimoto, M, Nonaka, T, Ogasawara, W, Tanaka, N. | | Deposit date: | 2015-02-05 | | Release date: | 2015-07-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structural and mutational analyses of dipeptidyl peptidase 11 from Porphyromonas gingivalis reveal the molecular basis for strict substrate specificity.
Sci Rep, 5, 2015
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6Z7P
 | | Composite model of the Caulobacter crescentus S-layer bound to the O-antigen of lipopolysaccharide | | Descriptor: | 4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-4-acetamido-4,6-dideoxy-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose, CALCIUM ION, S-layer protein | | Authors: | Bharat, T.A.M, von Kugelgen, A. | | Deposit date: | 2020-06-01 | | Release date: | 2020-07-15 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | In Situ Structure of an Intact Lipopolysaccharide-Bound Bacterial Surface Layer.
Cell, 180, 2020
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8K5H
 | | Structure of the SARS-CoV-2 BA.1 spike with UT28-RD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Chen, L, Kita, S, Anraku, Y, Maenaka, K. | | Deposit date: | 2023-07-21 | | Release date: | 2023-12-27 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Rational in silico design identifies two mutations that restore UT28K SARS-CoV-2 monoclonal antibody activity against Omicron BA.1.
Structure, 32, 2024
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8K5G
 | | Structure of the SARS-CoV-2 BA.1 RBD with UT28-RD | | Descriptor: | Spike protein S1, UT28K-RD Fab Heavy chain, UT28K-RD Fab Light chain | | Authors: | Chen, L, Kita, S, Anraku, Y, Maenaka, K. | | Deposit date: | 2023-07-21 | | Release date: | 2023-12-27 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.41 Å) | | Cite: | Rational in silico design identifies two mutations that restore UT28K SARS-CoV-2 monoclonal antibody activity against Omicron BA.1.
Structure, 32, 2024
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1GHD
 | | Crystal structure of the glutaryl-7-aminocephalosporanic acid acylase by mad phasing | | Descriptor: | GLUTARYL-7-AMINOCEPHALOSPORANIC ACID ACYLASE | | Authors: | Ding, Y, Jiang, W, Mao, X, He, H, Zhang, S, Tang, H, Bartlam, M, Ye, S, Jiang, F, Liu, Y, Zhao, G, Rao, Z. | | Deposit date: | 2000-12-07 | | Release date: | 2003-07-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Affinity alkylation of the Trp-B4 residue of the beta -subunit of the glutaryl 7-aminocephalosporanic acid acylase of Pseudomonas sp. 130.
J.Biol.Chem., 277, 2002
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7TJ5
 | | SthK closed state, cAMP-bound in the presence of POPA | | Descriptor: | (2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate, ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Putative transcriptional regulator, ... | | Authors: | Schmidpeter, P.A, Nimigean, C.M. | | Deposit date: | 2022-01-14 | | Release date: | 2022-10-26 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.41 Å) | | Cite: | Anionic lipids unlock the gates of select ion channels in the pacemaker family.
Nat.Struct.Mol.Biol., 29, 2022
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7TKT
 | | SthK closed state, cAMP-bound in the presence of detergent | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Putative transcriptional regulator, ... | | Authors: | Rheinberger, J, Schmidpeter, P.A, Nimigean, C.M. | | Deposit date: | 2022-01-17 | | Release date: | 2022-10-26 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Anionic lipids unlock the gates of select ion channels in the pacemaker family.
Nat.Struct.Mol.Biol., 29, 2022
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7TJ6
 | | SthK open state, cAMP-bound in the presence of POPA | | Descriptor: | (2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate, ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Putative transcriptional regulator, ... | | Authors: | Schmidpeter, P.A, Nimigean, C.M. | | Deposit date: | 2022-01-14 | | Release date: | 2022-10-26 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Anionic lipids unlock the gates of select ion channels in the pacemaker family.
Nat.Struct.Mol.Biol., 29, 2022
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6KRU
 | | Crystal structure of mouse IgG2b Fc | | Descriptor: | Ig gamma-2B chain C region, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Taniguchi, Y, Satoh, T, Yagi, H, Kato, K. | | Deposit date: | 2019-08-22 | | Release date: | 2020-01-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | On-Membrane Dynamic Interplay between Anti-GM1 IgG Antibodies and Complement Component C1q.
Int J Mol Sci, 21, 2019
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6KRV
 | | Crystal structure of mouse IgG2b Fc complexed with B domain of Protein A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Ig gamma-2B chain C region, ... | | Authors: | Taniguchi, Y, Satoh, T, Yagi, H, Kato, K. | | Deposit date: | 2019-08-22 | | Release date: | 2020-01-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | On-Membrane Dynamic Interplay between Anti-GM1 IgG Antibodies and Complement Component C1q.
Int J Mol Sci, 21, 2019
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6K9U
 | | Discovery of Pyrazolo[1,5-a]pyrimidine Derivative as a Highly Selective PDE10A Inhibitor | | Descriptor: | 2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Takedomi, K, Koizumi, Y. | | Deposit date: | 2019-06-18 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of a pyrazolo[1,5-a]pyrimidine derivative (MT-3014) as a highly selective PDE10A inhibitor via core structure transformation from the stilbene moiety.
Bioorg.Med.Chem., 27, 2019
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5VUA
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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5VUC
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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6AI6
 | | Crystal structure of SpCas9-NG | | Descriptor: | 1,2-ETHANEDIOL, CRISPR-associated endonuclease Cas9/Csn1, DNA (28-MER), ... | | Authors: | Nishimasu, H, Hirano, S, Ishitani, R, Nureki, O. | | Deposit date: | 2018-08-21 | | Release date: | 2018-10-31 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Engineered CRISPR-Cas9 nuclease with expanded targeting space
Science, 361, 2018
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6N0Q
 | | BRAF in complex with N-(4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)phenyl)-3-(trifluoromethyl)benzamide. | | Descriptor: | N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2018-11-07 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Design and Discovery ofN-(3-(2-(2-Hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide, a Selective, Efficacious, and Well-Tolerated RAF Inhibitor Targeting RAS Mutant Cancers: The Path to the Clinic.
J.Med.Chem., 63, 2020
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6N0P
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8JU9
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6XEZ
 | | Structure of SARS-CoV-2 replication-transcription complex bound to nsp13 helicase - nsp13(2)-RTC | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, CHAPSO, ... | | Authors: | Chen, J, Malone, B, Llewellyn, E.C, Campbell, E.A, Darst, S.A. | | Deposit date: | 2020-06-14 | | Release date: | 2020-07-29 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural Basis for Helicase-Polymerase Coupling in the SARS-CoV-2 Replication-Transcription Complex.
Cell, 182, 2020
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5ZQQ
 | | Tankyrase-2 in complex with compound 52 | | Descriptor: | 1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | | Deposit date: | 2018-04-19 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
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5ZQO
 | | Tankyrase-2 in complex with compound 1a | | Descriptor: | 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, SULFATE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | | Deposit date: | 2018-04-19 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
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5ZQP
 | | Tankyrase-2 in complex with compound 12 | | Descriptor: | 1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | | Deposit date: | 2018-04-19 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
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5ZQR
 | | Tankyrase-2 in complex with compound 40c | | Descriptor: | 2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | | Deposit date: | 2018-04-19 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
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6A84
 | | Tankyrase-2 in complex with compound 15d | | Descriptor: | 2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | | Deposit date: | 2018-07-06 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
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5F9E
 | | Structure of Protein Kinase C theta with compound 10: 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one | | Descriptor: | 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one, Protein kinase C theta type | | Authors: | Klein, M. | | Deposit date: | 2015-12-09 | | Release date: | 2016-05-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and optimization of 1,7-disubstituted-2,2-dimethyl-2,3-dihydroquinazolin-4(1H)-ones as potent and selective PKC theta inhibitors.
Bioorg.Med.Chem., 24, 2016
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1ETN
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