4CTB
 
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20- tetrahydro-7,11-(azeno)pyrido(2',1':2,3)imidazo(4,5-h)(2,5,11) benzoxadiazacyclotetradecine-14-carbonitrile | | Descriptor: | (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-03-12 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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4CLJ
 | | Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-14 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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6ME3
 | | XFEL crystal structure of human melatonin receptor MT1 in complex with 2-phenylmelatonin | | Descriptor: | DI(HYDROXYETHYL)ETHER, N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide, OLEIC ACID, ... | | Authors: | Stauch, B, Johansson, L.C, McCorvy, J.D, Patel, N, Han, G.W, Gati, C, Batyuk, A, Ishchenko, A, Brehm, W, White, T.A, Michaelian, N, Madsen, C, Zhu, L, Grant, T.D, Grandner, J.M, Olsen, R.H.J, Tribo, A.R, Weierstall, U, Roth, B.L, Katritch, V, Liu, W, Cherezov, V. | | Deposit date: | 2018-09-05 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis of ligand recognition at the human MT1melatonin receptor.
Nature, 569, 2019
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6M9T
 | | Crystal structure of EP3 receptor bound to misoprostol-FA | | Descriptor: | (11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, OLEIC ACID, ... | | Authors: | Audet, M, White, K.L, Breton, B, Zarzycka, B, Han, G.W, Lu, Y, Gati, C, Batyuk, A, Popov, P, Velasquez, J, Manahan, D, Hu, H, Weierstall, U, Liu, W, Shui, W, Katrich, V, Cherezov, V, Hanson, M.A, Stevens, R.C. | | Deposit date: | 2018-08-24 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of misoprostol bound to the labor inducer prostaglandin E2receptor.
Nat. Chem. Biol., 15, 2019
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6ME5
 | | XFEL crystal structure of human melatonin receptor MT1 in complex with agomelatine | | Descriptor: | OLEIC ACID, chimera protein of Melatonin receptor type 1A and GlgA glycogen synthase, ~{N}-[2-(7-methoxynaphthalen-1-yl)ethyl]ethanamide | | Authors: | Stauch, B, Johansson, L.C, McCorvy, J.D, Patel, N, Han, G.W, Gati, C, Batyuk, A, Ishchenko, A, Brehm, W, White, T.A, Michaelian, N, Madsen, C, Zhu, L, Grant, T.D, Grandner, J.M, Olsen, R.H.J, Tribo, A.R, Weierstall, U, Roth, B.L, Katritch, V, Liu, W, Cherezov, V. | | Deposit date: | 2018-09-05 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural basis of ligand recognition at the human MT1melatonin receptor.
Nature, 569, 2019
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7MXN
 | | PRMT5(M420T mutant):MEP50 complexed with inhibitor PF-06939999 | | Descriptor: | (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5 | | Authors: | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | | Deposit date: | 2021-05-19 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
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7MX7
 | | PRMT5:MEP50 complexed with inhibitor PF-06939999 | | Descriptor: | (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5 | | Authors: | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | | Deposit date: | 2021-05-18 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
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7MXC
 | | PRMT5:MEP50 complexed with adenosine | | Descriptor: | ADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5 | | Authors: | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | | Deposit date: | 2021-05-18 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
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7MXA
 | | PRMT5:MEP50 complexed with inhibitor PF-06855800 | | Descriptor: | 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5 | | Authors: | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | | Deposit date: | 2021-05-18 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.713 Å) | | Cite: | SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
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7MXG
 | | PRMT5(M420T mutant):MEP50 complexed with inhibitor PF-06855800 | | Descriptor: | 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5 | | Authors: | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | | Deposit date: | 2021-05-19 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.395 Å) | | Cite: | SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
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7BQW
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7BV3
 | | Crystal structure of a ugt transferase from Siraitia grosvenorii in complex with UDP | | Descriptor: | Glycosyltransferase, URIDINE-5'-DIPHOSPHATE | | Authors: | Li, J, Shan, N, Yang, J.G, Liu, W.D, Sun, Y.X. | | Deposit date: | 2020-04-09 | | Release date: | 2021-03-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Near-perfect control of the regioselective glucosylation enabled by rational design of glycosyltransferases
Green Synth Catal, 2021
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4O9R
 | | Human Smoothened Receptor structure in complex with cyclopamine | | Descriptor: | Cyclopamine, Smoothened homolog/Soluble cytochrome b562 chimeric protein | | Authors: | Wang, C, Weierstall, U, James, D, White, T.A, Wang, D, Liu, W, Spence, J.C.H, Doak, R.B, Nelson, G, Fromme, P, Fromme, R, Grotjohann, I, Kupitz, C, Zatsepin, N.A, Liu, H, Basu, S, Wacker, D, Han, G.W, Katritch, V, Boutet, S, Messerschmidt, M, Willams, G.J, Koglin, J.E, Seibert, M.M, Klinker, M, Gati, C, Shoeman, R.L, Barty, A, Chapman, H.N, Kirian, R.A, Beyerlein, K.R, Stevens, R.C, Li, D, Shah, S.T.A, Howe, N, Caffrey, M, Cherezov, V, GPCR Network (GPCR) | | Deposit date: | 2014-01-02 | | Release date: | 2014-03-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.204 Å) | | Cite: | Lipidic cubic phase injector facilitates membrane protein serial femtosecond crystallography.
Nat Commun, 5, 2014
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1ZC9
 | | The crystal structure of dialkylglycine decarboxylase complex with pyridoxamine 5-phosphate | | Descriptor: | 2,2-dialkylglycine decarboxylase, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, POTASSIUM ION, ... | | Authors: | Fogle, E.J, Liu, W, Toney, M.D. | | Deposit date: | 2005-04-11 | | Release date: | 2006-01-03 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Role of q52 in catalysis of decarboxylation and transamination in dialkylglycine decarboxylase.
Biochemistry, 44, 2005
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1Z3Z
 | | The crystal structure of a DGD mutant: Q52A | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, POTASSIUM ION, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Fogle, E.J, Liu, W, Toney, M.D. | | Deposit date: | 2005-03-14 | | Release date: | 2006-01-03 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Role of q52 in catalysis of decarboxylation and transamination in dialkylglycine decarboxylase.
Biochemistry, 44, 2005
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7XP7
 | | Crystal Structure of the Flavoprotein ColB1 Catalyzing Assembly Line-Tethered Cysteine Dehydrogenation | | Descriptor: | Cyclohexanecarboxyl-CoA dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Ma, X.Y, Tang, Z.J, Liu, W, Ma, M. | | Deposit date: | 2022-05-03 | | Release date: | 2023-02-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Based Mechanistic Insights into ColB1, a Flavoprotein Functioning in-trans in the 2,2'-Bipyridine Assembly Line for Cysteine Dehydrogenation.
Acs Chem.Biol., 18, 2023
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7Y8O
 | | Structure of ScIRED-R3-V4 from Streptomyces clavuligerus in complex with 5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole | | Descriptor: | 2-[2,5-bis(fluoranyl)phenyl]pyrrolidine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SciR | | Authors: | Zhang, L.L, Liu, W.D, Shi, M, Huang, J.W, Yang, Y, Chen, C.C, Guo, R.T. | | Deposit date: | 2022-06-24 | | Release date: | 2023-03-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of ScIRED-R3-V4 from Streptomyces clavuligerus in complex with 5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole
to be published
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3TY0
 | | Structure of PPARgamma ligand binding domain in complex with (R)-5-(3-((3-(6-methoxybenzo[d]isoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)methyl)phenyl)-5-methyloxazolidine-2,4-dione | | Descriptor: | (5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1,3-oxazolidine-2,4-dione, Peroxisome proliferator-activated receptor gamma | | Authors: | Soisson, S.M, Meinke, P.M, McKeever, B, Liu, W. | | Deposit date: | 2011-09-23 | | Release date: | 2011-11-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Benzimidazolones: a new class of selective peroxisome proliferator-activated receptor gamma (PPAR-gamma) modulators.
J.Med.Chem., 54, 2011
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2YJR
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8EOY
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7SH7
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI87 | | Descriptor: | 3C-like proteinase nsp5, benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name) | | Authors: | Blankenship, L.R, Yang, K.S, Liu, W.R. | | Deposit date: | 2021-10-08 | | Release date: | 2023-04-12 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | An Azapeptide Platform in Conjunction with Covalent Warheads to Uncover High-Potency Inhibitors for SARS-CoV-2 Main Protease.
Biorxiv, 2023
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2YJS
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4ANS
 | | Structure of L1196M,G1269A Double Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib | | Descriptor: | 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A. | | Deposit date: | 2012-03-22 | | Release date: | 2013-03-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of L1196M,G1269A Double Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib
To be Published
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3JCR
 | | 3D structure determination of the human*U4/U6.U5* tri-snRNP complex | | Descriptor: | LSm2, LSm3, LSm4, ... | | Authors: | Agafonov, D.E, Kastner, B, Dybkov, O, Hofele, R.V, Liu, W.T, Urlaub, H, Luhrmann, R, Stark, H. | | Deposit date: | 2016-01-21 | | Release date: | 2016-03-09 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (7 Å) | | Cite: | Molecular architecture of the human U4/U6.U5 tri-snRNP.
Science, 351, 2016
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4CKV
 | | Crystal structure of VEGFR-1 domain 2 in presence of Zn | | Descriptor: | 1,2-ETHANEDIOL, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 1, ZINC ION | | Authors: | Gaucher, J.-F, Reille-Seroussi, M, Gagey-Eilstein, N, Broussy, S, Coric, P, Seijo, B, Lascombe, M.-B, Gautier, B, Liu, W.-Q, Huguenot, F, Inguimbert, N, Bouaziz, S, Vidal, M, Broutin, I. | | Deposit date: | 2014-01-09 | | Release date: | 2015-01-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.055 Å) | | Cite: | Biophysical Studies of the Induced Dimerization of Human Vegf R Receptor 1 Binding Domain by Divalent Metals Competing with Vegf-A
Plos One, 11, 2016
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