4Q0L
 
 | | Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor | | Descriptor: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ZINC ION | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-04-02 | | Release date: | 2015-01-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
J.Med.Chem., 57, 2014
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4PZH
 | | Crystal structure of human carbonic anhydrase isozyme II with 2,3,5,6-tetrafluoro-4[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-03-31 | | Release date: | 2015-01-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
J.Med.Chem., 57, 2014
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4PYX
 | | Crystal structure of human carbonic anhydrase isozyme II with inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-03-28 | | Release date: | 2015-01-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
J.Med.Chem., 57, 2014
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4Q09
 | | Crystal structure of chimeric carbonic anhydrase XII with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-04-01 | | Release date: | 2015-01-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
J.Med.Chem., 57, 2014
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4Q07
 | | Crystal structure of chimeric carbonic anhydrase IX with inhibitor | | Descriptor: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-04-01 | | Release date: | 2015-01-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
J.Med.Chem., 57, 2014
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4Q06
 | | Crystal structure of chimeric carbonic anhydrase IX with inhibitor | | Descriptor: | 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-04-01 | | Release date: | 2015-01-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
J.Med.Chem., 57, 2014
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8COO
 | | Solution structure of Zipcode binding protein 1 (ZBP1) KH3(DD)KH4 domains in complex with N6-Methyladenosine containing RNA | | Descriptor: | Insulin-like growth factor 2 mRNA-binding protein 1, RNA_(5'-R(*(UP*CP*GP*GP*(6MZ)P*CP*U)-3') | | Authors: | Nicastro, G, Abis, G, Taylor, I.A, Ramos, A. | | Deposit date: | 2023-02-28 | | Release date: | 2024-02-07 | | Method: | SOLUTION NMR | | Cite: | Direct m6A recognition by IMP1 underlays an alternative model of target selection for non-canonical methyl-readers.
Nucleic Acids Res., 51, 2023
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4I1R
 | | Human MALT1 (caspase-IG3) in complex with thioridazine | | Descriptor: | 10-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | | Authors: | Schlauderer, F, Lammens, K, Hopfner, K.P. | | Deposit date: | 2012-11-21 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Analysis of Phenothiazine Derivatives as Allosteric Inhibitors of the MALT1 Paracaspase.
Angew.Chem.Int.Ed.Engl., 52, 2013
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1ZOA
 | | Crystal Structure Of A328V Mutant Of The Heme Domain Of P450Bm-3 With N-Palmitoylglycine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bifunctional P-450:NADPH-P450 reductase, GLYCEROL, ... | | Authors: | Hegda, A, Chen, B, Haines, D.C, Bondlela, M, Mullin, D, Graham, S.E, Tomchick, D.R, Machius, M, Peterson, J.A. | | Deposit date: | 2005-05-12 | | Release date: | 2006-08-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | A single active-site mutation of P450BM-3 dramatically enhances substrate binding and rate of product formation.
Biochemistry, 50, 2011
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1ZO4
 | | Crystal Structure Of A328S Mutant Of The Heme Domain Of P450BM-3 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bifunctional P-450:NADPH-P450 reductase, GLYCEROL, ... | | Authors: | Hegda, A, Chen, B, Haines, D.C, Bondlela, M, Mullin, D, Graham, S.E, Tomchick, D.R, Machius, M, Peterson, J.A. | | Deposit date: | 2005-05-12 | | Release date: | 2006-08-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | A single active-site mutation of P450BM-3 dramatically enhances substrate binding and rate of product formation.
Biochemistry, 50, 2011
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4A4O
 | | CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH A 2-(2-AMINO- PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO-PYRROLOPYRIDIN-4-ONE INHIBITOR | | Descriptor: | 1-METHYL-2-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, L(+)-TARTARIC ACID, SERINE/THREONINE-PROTEIN KINASE PLK1, ... | | Authors: | Bertrand, J.A, Bossi, R.T. | | Deposit date: | 2011-10-18 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 5-(2-Amino-Pyrimidin-4-Yl)-1H-Pyrrole and 2-(2-Amino-Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolo[3,2-C]Pyridin-4-One Derivatives as New Classes of Selective and Orally Available Polo-Like Kinase 1 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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3NMS
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3OHX
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9F41
 | | Crystal structure of the NTD domain from S. cerevisia Niemann-Pick type C protein NCR1 with cholesterol bound | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHOLESTEROL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Nel, L, Olesen, E, Frain, K.M, Pedersen, B.P. | | Deposit date: | 2024-04-26 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structural and biochemical analysis of ligand binding in yeast Niemann-Pick type C 1-related protein
To Be Published
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9F40
 | | Crystal structure of the NTD domain from S. cerevisia Niemann-Pick type C protein NCR1 with ergosterol bound | | Descriptor: | ACETONITRILE, DI(HYDROXYETHYL)ETHER, ERGOSTEROL, ... | | Authors: | Nel, L, Olesen, E, Frain, K.M, Pedersen, B.P. | | Deposit date: | 2024-04-26 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Structural and biochemical analysis of ligand binding in yeast Niemann-Pick type C 1-related protein
To Be Published
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4PYY
 | | Crystal structure of human carbonic anhydrase isozyme II with inhibitor | | Descriptor: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-03-28 | | Release date: | 2015-01-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
J.Med.Chem., 57, 2014
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4A4L
 | | CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH A 5-(2-AMINO- PYRIMIDIN-4-YL)-1H-PYRROLE INHIBITOR | | Descriptor: | 1-METHYL-5-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1H-PYRROLE-3-CARBOXAMIDE, L(+)-TARTARIC ACID, SERINE/THREONINE-PROTEIN KINASE PLK1, ... | | Authors: | Bertrand, J.A, Bossi, R.T. | | Deposit date: | 2011-10-17 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | 5-(2-Amino-Pyrimidin-4-Yl)-1H-Pyrrole and 2-(2-Amino-Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolo[3,2-C]Pyridin-4-One Derivatives as New Classes of Selective and Orally Available Polo-Like Kinase 1 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4PL5
 | | Crystal structure of murine IRE1 in complex with OICR573 inhibitor | | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | | Deposit date: | 2014-05-16 | | Release date: | 2014-09-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors.
Nat Commun, 5, 2014
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7UMM
 | | H1 Solomon Islands 2006 hemagglutinin in complex with Ab109 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ... | | Authors: | Windsor, I.W, Caradonna, T.M, Schmidt, A.G. | | Deposit date: | 2022-04-07 | | Release date: | 2022-11-23 | | Method: | ELECTRON MICROSCOPY (3.36 Å) | | Cite: | An epitope-enriched immunogen expands responses to a conserved viral site.
Cell Rep, 41, 2022
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4PL4
 | | Crystal structure of murine IRE1 in complex with OICR464 inhibitor | | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | | Deposit date: | 2014-05-16 | | Release date: | 2014-09-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors.
Nat Commun, 5, 2014
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4PL3
 | | Crystal structure of murine IRE1 in complex with MKC9989 inhibitor | | Descriptor: | 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | | Deposit date: | 2014-05-16 | | Release date: | 2014-09-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors.
Nat Commun, 5, 2014
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3GF7
 | | Glutaconyl-coA decarboxylase A subunit from Clostridium symbiosum apoprotein | | Descriptor: | Glutaconyl-CoA decarboxylase subunit A, SULFATE ION | | Authors: | Kress, D, Brugel, D, Buckel, W, Essen, L.-O. | | Deposit date: | 2009-02-26 | | Release date: | 2009-07-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | An asymmetric model for Na+-translocating glutaconyl-CoA decarboxylases
J.Biol.Chem., 284, 2009
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3GF3
 | | Glutaconyl-coA decarboxylase A subunit from Clostridium symbiosum co-crystallized with glutaconyl-coA | | Descriptor: | CHLORIDE ION, CROTONYL COENZYME A, Glutaconyl-CoA decarboxylase subunit A | | Authors: | Kress, D, Brugel, D, Buckel, W, Essen, L.-O. | | Deposit date: | 2009-02-26 | | Release date: | 2009-07-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | An asymmetric model for Na+-translocating glutaconyl-CoA decarboxylases
J.Biol.Chem., 284, 2009
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3GMA
 | | Glutaconyl-coA decarboxylase A subunit from Clostridium symbiosum co-crystallized with glutaryl-CoA | | Descriptor: | Glutaconyl-CoA decarboxylase subunit A, glutaryl-coenzyme A | | Authors: | Kress, D, Brugel, D, Buckel, W, Essen, L.-O. | | Deposit date: | 2009-03-13 | | Release date: | 2009-07-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | An asymmetric model for Na+-translocating glutaconyl-CoA decarboxylases
J.Biol.Chem., 284, 2009
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1MU4
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