7SS1
 
 | | The structure of NTMT1 in complex with compound GD433 | | Descriptor: | (1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluoro-3-hydroxyphenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate, N-terminal Xaa-Pro-Lys N-methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Yadav, R, Guangping, D, Deng, Y, Huang, R, Noinaj, N. | | Deposit date: | 2021-11-09 | | Release date: | 2022-11-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of a first-in-class small molecule inhibitor for Protein N-terminal methyltransferases 1/2
To Be Published
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1IA8
 | | THE 1.7 A CRYSTAL STRUCTURE OF HUMAN CELL CYCLE CHECKPOINT KINASE CHK1 | | Descriptor: | CHK1 CHECKPOINT KINASE, SULFATE ION | | Authors: | Chen, P, Luo, C, Deng, Y, Ryan, K, Register, J, Margosiak, S, Tempczyk-Russell, A, Nguyen, B, Myers, P, Lundgren, K, Chen Kan, C.-C, O'Connor, P.M. | | Deposit date: | 2001-03-22 | | Release date: | 2001-04-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The 1.7 A crystal structure of human cell cycle checkpoint kinase Chk1: implications for Chk1 regulation.
Cell(Cambridge,Mass.), 100, 2000
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1T8Z
 | | Atomic Structure of A Novel Tryptophan-Zipper Pentamer | | Descriptor: | DODECAETHYLENE GLYCOL, Major outer membrane lipoprotein, SULFATE ION | | Authors: | Liu, J, Yong, W, Deng, Y, Kallenbach, N.R, Lu, M. | | Deposit date: | 2004-05-13 | | Release date: | 2004-11-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Atomic structure of a tryptophan-zipper pentamer.
Proc.Natl.Acad.Sci.USA, 101, 2004
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1S1D
 | | Structure and protein design of human apyrase | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Dai, J, Liu, J, Deng, Y, Smith, T.M, Lu, M. | | Deposit date: | 2004-01-06 | | Release date: | 2004-03-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure and protein design of a human platelet function inhibitor.
Cell(Cambridge,Mass.), 116, 2004
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1S18
 | | Structure and protein design of human apyrase | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Dai, J, Liu, J, Deng, Y, Smith, T.M, Lu, M. | | Deposit date: | 2004-01-05 | | Release date: | 2004-03-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure and protein design of a human platelet function inhibitor.
Cell(Cambridge,Mass.), 116, 2004
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3ZBF
 | | Structure of Human ROS1 Kinase Domain 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, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ROS | | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | | Deposit date: | 2012-11-08 | | Release date: | 2013-06-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Acquired Resistance to Crizotinib from a Mutation in Cd74-Ros1
N.Engl.J.Med., 368, 2013
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4MOD
 | | Structure of the MERS-CoV fusion core | | Descriptor: | HR1 of S protein, LINKER, HR2 of S protein | | Authors: | Gao, J, Lu, G, Qi, J, Li, Y, Wu, Y, Deng, Y, Geng, H, Xiao, H, Tan, W, Yan, J, Gao, G.F. | | Deposit date: | 2013-09-12 | | Release date: | 2013-10-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Structure of the fusion core and inhibition of fusion by a heptad repeat peptide derived from the S protein of Middle East respiratory syndrome coronavirus.
J.Virol., 87, 2013
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4AGC
 | | CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH AXITINIB (AG-013736) (N-Methyl-2-(3-((E)-2-pyridin-2-yl- vinyl)-1H-indazol-6-ylsulfanyl)-benzamide) | | Descriptor: | AXITINIB, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 | | Authors: | Mctigue, M, Deng, Y, Ryan, K, Brooun, A, Diehl, W, Kania, R.S. | | Deposit date: | 2012-01-26 | | Release date: | 2012-09-26 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4ANQ
 | | Structure of G1269A 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: | 2012-03-21 | | Release date: | 2013-03-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
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4ASE
 | | CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH TIVOZANIB (AV-951) | | Descriptor: | TIVOZANIB, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 | | Authors: | McTigue, M, Deng, Y, Ryan, K, Brooun, A, Diehl, W, Stewart, A. | | Deposit date: | 2012-04-30 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4ANL
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4CCB
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with 3-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)-5-(5-methyl-1H- pyrazol-4-yl)pyridin-2-amine | | Descriptor: | 3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | | Deposit date: | 2013-10-21 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
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4CD0
 | | Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2- yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propane-1,2-diol | | Descriptor: | (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | | Deposit date: | 2013-10-29 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
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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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4ASD
 | | Crystal Structure of VEGFR2 (Juxtamembrane and Kinase Domains) in Complex with SORAFENIB (BAY 43-9006) | | Descriptor: | 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 | | Authors: | McTigue, M, Deng, Y, Ryan, K, Brooun, A, Diehl, W, Stewart, A. | | Deposit date: | 2012-04-30 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3ZZE
 | | Crystal structure of C-MET kinase domain in complex with N'-((3Z)-4- chloro-7-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-(4- hydroxyphenyl)propanohydrazide | | Descriptor: | (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide, HEPATOCYTE GROWTH FACTOR RECEPTOR | | Authors: | McTigue, M, Deng, Y, Ryan, K, Cui, J.J. | | Deposit date: | 2011-08-31 | | Release date: | 2011-09-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
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4AGD
 | | CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH SUNITINIB (SU11248) (N-2-diethylaminoethyl)-5-((Z)-(5- fluoro-2-oxo-1H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3- carboxamide) | | Descriptor: | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 | | Authors: | McTigue, M, Deng, Y, Ryan, K, Brooun, A, Diehl, W, Stewart, A. | | Deposit date: | 2012-01-26 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4CCU
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy) pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol | | Descriptor: | 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | | Deposit date: | 2013-10-28 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
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5AAC
 | | Structure of C1156Y Mutant Human 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, Stewart, A. | | Deposit date: | 2015-07-23 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
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5AAB
 | | Structure of C1156Y,L1198F Mutant Human 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, Stewart, A. | | Deposit date: | 2015-07-23 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
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5AAA
 | | Structure of L1198F Mutant Human 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, Stewart, A. | | Deposit date: | 2015-07-23 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
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6AW8
 | | 2.25A resolution domain swapped dimer structure of SAH bound catechol O-methyltransferase (COMT) from Nannospalax galili | | Descriptor: | CALCIUM ION, Catechol O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | | Deposit date: | 2017-09-05 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution
To be published
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6AW6
 | | 1.70A resolution structure of catechol O-methyltransferase (COMT) L136M (rhombohedral form) from Nannospalax galili | | Descriptor: | Catechol O-methyltransferase, SULFATE ION | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | | Deposit date: | 2017-09-05 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution
To be published
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6AW5
 | | 1.90A resolution structure of catechol O-methyltransferase (COMT) L136M (hexagonal form) from Nannospalax galili | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, GLYCEROL, ... | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | | Deposit date: | 2017-09-05 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution
To be published
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6AW4
 | | 1.50A resolution structure of catechol O-methyltransferase (COMT) from Nannospalax galili | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Catechol O-methyltransferase, GLYCEROL, ... | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | | Deposit date: | 2017-09-05 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution
To be published
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