7KFK
 
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3UHM
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5KRE
 | | Covalent inhibitor of LYPLAL1 | | Descriptor: | (2~{R})-2-phenylpiperidine-1-carbaldehyde, Lysophospholipase-like protein 1, NITRATE ION | | Authors: | Pandit, J. | | Deposit date: | 2016-07-07 | | Release date: | 2016-07-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a Selective Covalent Inhibitor of Lysophospholipase-like 1 (LYPLAL1) as a Tool to Evaluate the Role of this Serine Hydrolase in Metabolism.
Acs Chem.Biol., 11, 2016
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5K5N
 | | Crystal structure of GSK-3beta complexed with PF-04802367, a highly selective brain-penetrant kinase inhibitor | | Descriptor: | 5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide, Glycogen synthase kinase-3 beta, SULFATE ION | | Authors: | Kurumbail, R.G, Chang, J.S. | | Deposit date: | 2016-05-23 | | Release date: | 2016-09-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Highly Selective Glycogen Synthase Kinase-3 Inhibitor (PF-04802367) That Modulates Tau Phosphorylation in the Brain: Translation for PET Neuroimaging.
Angew.Chem.Int.Ed.Engl., 55, 2016
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4OON
 | | Crystal structure of PBP1a in complex with compound 17 ((4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid) | | Descriptor: | (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid, Penicillin-binding protein 1A | | Authors: | Han, S, Caspers, N, Knafels, J.D. | | Deposit date: | 2014-02-03 | | Release date: | 2014-05-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
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4OOL
 | | Crystal structure of PBP3 in complex with compound 14 ((2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid) | | Descriptor: | (2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid, Cell division protein FtsI [Peptidoglycan synthetase] | | Authors: | Han, S, Caspers, N, Knafels, J.D. | | Deposit date: | 2014-02-03 | | Release date: | 2014-05-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
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8ZC6
 | | SARS-CoV-2 Omicron BA.4 spike trimer (6P) in complex with D1F6 Fab, head-to-head aggregate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of D1F6 Fab, Light chain of D1F6 Fab, ... | | Authors: | Liu, B, Gao, X, Li, Z, Chen, Q, He, J, Xiong, X. | | Deposit date: | 2024-04-28 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (6.85 Å) | | Cite: | An unconventional VH1-2 antibody tolerates escape mutations and shows an antigenic hotspot on SARS-CoV-2 spike.
Cell Rep, 43, 2024
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8ZC1
 | | SARS-CoV-2 Omicron BA.2 spike trimer (6P) in complex with D1F6 Fab, focused refinement of RBD region | | Descriptor: | Heavy chain of D1F6 Fab, Light chain of D1F6 Fab, Spike protein S1 | | Authors: | Liu, B, Gao, X, Li, Z, Chen, Q, He, J, Xiong, X. | | Deposit date: | 2024-04-28 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (4.17 Å) | | Cite: | An unconventional VH1-2 antibody tolerates escape mutations and shows an antigenic hotspot on SARS-CoV-2 spike.
Cell Rep, 43, 2024
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8INZ
 | | Cryo-EM structure of human HCN3 channel in apo state | | Descriptor: | 4-[[(2~{S},4~{a}~{R},6~{S},8~{a}~{S})-6-[(4~{S},5~{R})-4-[(2~{S})-butan-2-yl]-5,9-dimethyl-decyl]-4~{a}-methyl-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-2-yl]oxy]-4-oxidanylidene-butanoic acid, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 3 | | Authors: | Yu, B, Lu, Q.Y, Li, J, Zhang, J. | | Deposit date: | 2023-03-10 | | Release date: | 2024-04-10 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (2.72 Å) | | Cite: | Cryo-EM structure of human HCN3 channel and its regulation by cAMP.
J.Biol.Chem., 300, 2024
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8XZ7
 | | FGFR1 kinase domain with a covalent inhibitor 10h | | Descriptor: | 5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide, Fibroblast growth factor receptor 1, SULFATE ION | | Authors: | Chen, X.J, Chen, Y.H. | | Deposit date: | 2024-01-20 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Design, synthesis and biological evaluation of 5-amino-1H-pyrazole-4-carboxamide derivatives as pan-FGFR covalent inhibitors.
Eur.J.Med.Chem., 275, 2024
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8Y22
 | | FGFR1 kinase domain with a covalent inhibitor 9g | | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, ~{N}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide | | Authors: | Chen, X.J, Chen, Y.H. | | Deposit date: | 2024-01-25 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.792 Å) | | Cite: | Design, synthesis and biological evaluation of 5-amino-1H-pyrazole-4-carboxamide derivatives as pan-FGFR covalent inhibitors.
Eur.J.Med.Chem., 275, 2024
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4WD5
 | | Crystal structure of EGFR 696-1022 T790M in complex with QL-X138 | | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide | | Authors: | Yun, C.H, Eck, M.J. | | Deposit date: | 2014-09-07 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Crystal structure of EGFR 696-1022 T790M in complex with QL-X138
To Be Published
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6LGW
 | | Structure of Rabies virus glycoprotein in complex with neutralizing antibody 523-11 at acidic pH | | Descriptor: | Glycoprotein, scFv 523-11 | | Authors: | Yang, F.L, Lin, S, Ye, F, Yang, J, Qi, J.X, Chen, Z.J, Lin, X, Wang, J.C, Yue, D, Cheng, Y.W, Chen, Z.M, Chen, H, You, Y, Zhang, Z.L, Yang, Y, Yang, M, Sun, H.L, Li, Y.H, Cao, Y, Yang, S.Y, Wei, Y.Q, Gao, G.F, Lu, G.W. | | Deposit date: | 2019-12-06 | | Release date: | 2020-02-19 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.9037 Å) | | Cite: | Structural Analysis of Rabies Virus Glycoprotein Reveals pH-Dependent Conformational Changes and Interactions with a Neutralizing Antibody.
Cell Host Microbe, 27, 2020
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8XGT
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8XFV
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8XGA
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8XGB
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8XGY
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4W8F
 | | Crystal structure of the dynein motor domain in the AMPPNP-bound state | | Descriptor: | Dynein heavy chain lysozyme chimera, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Cheng, H.-C, Bhabha, G, Zhang, N, Vale, R.D. | | Deposit date: | 2014-08-24 | | Release date: | 2014-11-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.541 Å) | | Cite: | Allosteric communication in the Dynein motor domain.
Cell, 159, 2014
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4W8D
 | | Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589). | | Descriptor: | 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine, Serine/threonine-protein kinase 24 36 kDa subunit | | Authors: | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | | Deposit date: | 2014-08-24 | | Release date: | 2015-03-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
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4W8E
 | | Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342) | | Descriptor: | 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Serine/threonine-protein kinase 24 36 kDa subunit | | Authors: | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | | Deposit date: | 2014-08-24 | | Release date: | 2015-03-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
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7XD2
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5D8Z
 | | Structrue of a lucidum protein | | Descriptor: | beta-D-glucopyranose-(1-4)-beta-D-glucopyranose, endoglucanase | | Authors: | Guo, R, Li, Q, Shang, N, Liu, G, Ko, T.P, Chen, C.C, Liu, W. | | Deposit date: | 2015-08-18 | | Release date: | 2016-06-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Functional and structural analyses of a 1,4-beta-endoglucanase from Ganoderma lucidum.
Enzyme.Microb.Technol., 86, 2016
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9F9M
 | | Crystal structure of MUS81-EME1 bound by compound 21. | | Descriptor: | 5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | | Authors: | Collie, G.W. | | Deposit date: | 2024-05-08 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.469 Å) | | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors
Acs Med.Chem.Lett., 2024
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9F98
 | | Crystal structure of MUS81-EME1, apo form. | | Descriptor: | Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81 | | Authors: | Collie, G.W. | | Deposit date: | 2024-05-07 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors
Acs Med.Chem.Lett., 2024
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