5ZFH
 
 | | Mouse Kallikrein 7 | | Descriptor: | Kallikrein-7 | | Authors: | Sugawara, H. | | Deposit date: | 2018-03-06 | | Release date: | 2018-06-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structure-based drug design to overcome species differences in kallikrein 7 inhibition of 1,3,6-trisubstituted 1,4-diazepan-7-ones.
Bioorg. Med. Chem., 26, 2018
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2Z4P
 | | Crystal structure of FFRP-DM1 | | Descriptor: | 75aa long hypothetical regulatory protein AsnC, ISOLEUCINE | | Authors: | Yamada, M, Koike, H, Kudo, N, Suzuki, M. | | Deposit date: | 2007-06-21 | | Release date: | 2007-09-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A Structural Code for Discriminating between Transcription Signals Revealed by the Feast/Famine Regulatory Protein DM1 in Complex with Ligands
Structure, 15, 2007
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3A7D
 | | Crystal Structures of rat Catechol-O-Methyltransferase complexed with new bi-substrate type inhibitor | | Descriptor: | 5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine, Catechol O-methyltransferase, MAGNESIUM ION, ... | | Authors: | Tsuji, E. | | Deposit date: | 2009-09-26 | | Release date: | 2010-09-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Hit to Lead: Comprehensive Strategy of de novo Scaffold Generation by FBDD. Part 2: Ligand Fishing using Mass Spectrometry by Detection of Ligand-Protein Non-Covalent Complex after Matrix Click Chemistry
To be Published
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5YJK
 | | Human kallikrein 7 in complex with 1,4-diazepane-7-one 1-acetamide derivative | | Descriptor: | (R)-2-(6-(5-chloro-2-methoxybenzyl)-3-(2,2-dimethylhydrazono)-7-oxo-1,4-diazepan-1-yl)-N-(3-(methylsulfonyl)phenyl)acetamide, CHLORIDE ION, Kallikrein-7 | | Authors: | Sugawara, H. | | Deposit date: | 2017-10-11 | | Release date: | 2017-12-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery and structure-activity relationship study of 1,3,6-trisubstituted 1,4-diazepane-7-ones as novel human kallikrein 7 inhibitors
Bioorg. Med. Chem. Lett., 27, 2017
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5Y9L
 | | Human kallikrein 7 in complex with 1,3,6-trisubstituted 1,4-diazepane-7-one | | Descriptor: | 3-[2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]ethanoylamino]benzoic acid, CHLORIDE ION, Kallikrein-7 | | Authors: | Sugawara, H. | | Deposit date: | 2017-08-25 | | Release date: | 2017-11-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery and structure-activity relationship study of 1,3,6-trisubstituted 1,4-diazepane-7-ones as novel human kallikrein 7 inhibitors
Bioorg. Med. Chem. Lett., 27, 2017
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3WZJ
 | | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-(6-(cyclohexylamino)-8-(((tetrahydro-2H-pyran-4-yl)methyl)amino)imidazo[1,2-b]pyridazin-3-yl)-N-cyclopropylbenzamide | | Descriptor: | 4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide, Dual specificity protein kinase TTK | | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y. | | Deposit date: | 2014-09-29 | | Release date: | 2015-02-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity.
J.Med.Chem., 58, 2015
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3WZK
 | | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH N-cyclopropyl-4-(8-((thiophen-2-ylmethyl)amino)imidazo[1,2-a]pyrazin-3-yl)benzamide | | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y. | | Deposit date: | 2014-09-29 | | Release date: | 2015-02-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity.
J.Med.Chem., 58, 2015
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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: | 2024-10-09 | | 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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4WRN
 | | Crystal structure of the polymerization region of human uromodulin/Tamm-Horsfall protein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Maltose-binding periplasmic protein,Uromodulin, ZINC ION, ... | | Authors: | Bokhove, M, De Sanctis, D, Jovine, L. | | Deposit date: | 2014-10-24 | | Release date: | 2016-01-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | A structured interdomain linker directs self-polymerization of human uromodulin.
Proc.Natl.Acad.Sci.USA, 113, 2016
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6GF6
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8GW8
 | | the human PTH1 receptor bound to an intracellular biased agonist | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Isoform Gnas-2 of Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | | Authors: | Kobayashi, K, Kusakizako, T, Okamoto, H.H, Nureki, O. | | Deposit date: | 2022-09-16 | | Release date: | 2023-06-14 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Class B1 GPCR activation by an intracellular agonist.
Nature, 618, 2023
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6JLK
 | | XFEL structure of cyanobacterial photosystem II (1F state, dataset1) | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Suga, M, Shen, J.R. | | Deposit date: | 2019-03-06 | | Release date: | 2019-10-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | An oxyl/oxo mechanism for oxygen-oxygen coupling in PSII revealed by an x-ray free-electron laser.
Science, 366, 2019
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6JLO
 | | XFEL structure of cyanobacterial photosystem II (2F state, dataset2) | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Suga, M, Shen, J.R. | | Deposit date: | 2019-03-06 | | Release date: | 2019-10-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | An oxyl/oxo mechanism for oxygen-oxygen coupling in PSII revealed by an x-ray free-electron laser.
Science, 366, 2019
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6JLL
 | | XFEL structure of cyanobacterial photosystem II (2F state, dataset1) | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Suga, M, Shen, J.R. | | Deposit date: | 2019-03-06 | | Release date: | 2019-10-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | An oxyl/oxo mechanism for oxygen-oxygen coupling in PSII revealed by an x-ray free-electron laser.
Science, 366, 2019
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5Z7X
 | | Crystal structure of Striga hermonthica HTL4 (ShHTL4) | | Descriptor: | 1,2-ETHANEDIOL, Hyposensitive to light 4, MAGNESIUM ION | | Authors: | Xu, Y, Miyakawa, T, Nakamura, A, Tanokura, M. | | Deposit date: | 2018-01-30 | | Release date: | 2018-08-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.055 Å) | | Cite: | Structural analysis of HTL and D14 proteins reveals the basis for ligand selectivity in Striga.
Nat Commun, 9, 2018
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5NEN
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6GF8
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6GF7
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6A77
 | | Crystal structure of the fifth immunoglobulin domain (Ig5) of human Robo1 in complex with the Fab fragment of murine monoclonal antibody B5209B | | Descriptor: | Heavy chain of the anti-human Robo1 antibody B5209B Fab, Light chain of the anti-human Robo1 antibody B5209B Fab, Roundabout homolog 1 | | Authors: | Mizohata, E, Nakayama, T, Kado, Y, Inoue, T. | | Deposit date: | 2018-07-02 | | Release date: | 2019-01-30 | | Last modified: | 2019-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Affinity Improvement of a Cancer-Targeted Antibody through Alanine-Induced Adjustment of Antigen-Antibody Interface.
Structure, 27, 2019
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6A76
 | | Crystal structure of the Fab fragment of B5209B, a murine monoclonal antibody specific for the fifth immunoglobulin domain (Ig5) of human ROBO1 | | Descriptor: | GLYCEROL, Heavy chain of the anti-human Robo1 antibody B5209B Fab, Light chain of the anti-human Robo1 antibody B5209B Fab, ... | | Authors: | Mizohata, E, Nakayama, T, Kado, Y, Inoue, T. | | Deposit date: | 2018-07-02 | | Release date: | 2019-01-30 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Affinity Improvement of a Cancer-Targeted Antibody through Alanine-Induced Adjustment of Antigen-Antibody Interface.
Structure, 27, 2019
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6A79
 | | Crystal structure of the fifth immunoglobulin domain (Ig5) of human Robo1 in complex with the mutant scFv fragment (P103A) of murine monoclonal antibody B5209B | | Descriptor: | Heavy chain of the anti-human Robo1 antibody B5209B scFv, Light chain region of the anti-human Robo1 antibody B5209B scFv, Roundabout homolog 1, ... | | Authors: | Mizohata, E, Nakayama, T, Kado, Y, Yokota, Y, Inoue, T. | | Deposit date: | 2018-07-02 | | Release date: | 2019-01-30 | | Last modified: | 2019-03-20 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Affinity Improvement of a Cancer-Targeted Antibody through Alanine-Induced Adjustment of Antigen-Antibody Interface.
Structure, 27, 2019
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3FX5
 | | Structure of HIV-1 Protease in Complex with Potent Inhibitor KNI-272 Determined by High Resolution X-ray Crystallography | | Descriptor: | (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide, GLYCEROL, protease | | Authors: | Adachi, M, Ohhara, T, Tamada, T, Okazaki, N, Kuroki, R. | | Deposit date: | 2009-01-20 | | Release date: | 2009-03-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Structure of HIV-1 protease in complex with potent inhibitor KNI-272 determined by high-resolution X-ray and neutron crystallography.
Proc.Natl.Acad.Sci.USA, 2009
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5ZG3
 | | Crystal structure of the GluA2o LBD in complex with glutamate and TAK-137 | | Descriptor: | 9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione, ACETATE ION, GLUTAMIC ACID, ... | | Authors: | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | | Deposit date: | 2018-03-07 | | Release date: | 2019-01-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | TAK-137, an AMPA-R potentiator with little agonistic effect, has a wide therapeutic window.
Neuropsychopharmacology, 44, 2019
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5ZG1
 | | Crystal structure of the GluA2o LBD in complex with glutamate and Compound-2 | | Descriptor: | 9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide, GLUTAMIC ACID, GLYCEROL, ... | | Authors: | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | | Deposit date: | 2018-03-07 | | Release date: | 2019-01-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | TAK-137, an AMPA-R potentiator with little agonistic effect, has a wide therapeutic window.
Neuropsychopharmacology, 44, 2019
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