4IVV
 
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4F09
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3SOA
 | | Full-length human CaMKII | | Descriptor: | 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, Calcium/calmodulin-dependent protein kinase type II subunit alpha with a beta 7 linker | | Authors: | Chao, L.H, Kuriyan, J. | | Deposit date: | 2011-06-30 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.5501 Å) | | Cite: | A Mechanism for Tunable Autoinhibition in the Structure of a Human Ca(2+)/Calmodulin- Dependent Kinase II Holoenzyme.
Cell(Cambridge,Mass.), 146, 2011
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4J1E
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-fluoromethyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-02-01 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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3OW6
 | | Crystal Structure of HSP90 with N-Aryl-benzimidazolone I | | Descriptor: | 1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one, Heat shock protein HSP 90-alpha | | Authors: | Park, C.H. | | Deposit date: | 2010-09-17 | | Release date: | 2011-09-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3SW0
 | | Structure of the C-terminal region (modules 18-20) of complement regulator Factor H | | Descriptor: | Complement factor H, GLYCEROL, PHOSPHATE ION | | Authors: | Morgan, H.P, Guariento, M, Schmidt, C.Q, Barlow, P.N, Hannan, J.P. | | Deposit date: | 2011-07-13 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Analysis of the C-Terminal Region (Modules 18-20) of Complement Regulator Factor H (FH).
Plos One, 7, 2012
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3SWX
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4IXS
 | | Native structure of xometc at ph 5.2 | | Descriptor: | CARBONATE ION, Cystathionine gamma-lyase-like protein, GLYCEROL | | Authors: | Ngo, H.P.T, Kim, J.K, Kang, L.W. | | Deposit date: | 2013-01-28 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | PLP undergoes conformational changes during the course of an enzymatic reaction.
Acta Crystallogr.,Sect.D, 70, 2014
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4IVD
 | | JAK1 kinase (JH1 domain) in complex with compound 34 | | Descriptor: | 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C, Steffek, M. | | Deposit date: | 2013-01-22 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
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4J0T
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-01-31 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J0V
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-01-31 | | Release date: | 2013-05-01 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J1I
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-02-01 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4FS4
 | | Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium | | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Stamford, A. | | Deposit date: | 2012-06-26 | | Release date: | 2012-10-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012
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3OOI
 | | Crystal Structure of Human Histone-Lysine N-methyltransferase NSD1 SET domain in Complex with S-adenosyl-L-methionine | | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-36 and H4 lysine-20 specific, S-ADENOSYLMETHIONINE, ... | | Authors: | Qiao, Q, Wang, M, Xu, R.M. | | Deposit date: | 2010-08-31 | | Release date: | 2010-12-22 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The structure of NSD1 reveals an autoregulatory mechanism underlying histone H3K36 methylation
J.Biol.Chem., 286, 2010
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3SX4
 | | Crystal structure of human dpp-iv in complex with sa-(+)-3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)- 2-methyl-5h-pyrrolo[3,4-b]pyridin-7(6h)-one | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one, ... | | Authors: | Klei, H.E. | | Deposit date: | 2011-07-14 | | Release date: | 2011-10-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site.
Bioorg.Med.Chem.Lett., 21, 2011
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3SZV
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4J0Y
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-01-31 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J1C
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-5,5-difluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-02-01 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4G46
 | | Structure of cytochrome P450 CYP121 in complex with 4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylate | | Descriptor: | 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | | Deposit date: | 2012-07-16 | | Release date: | 2012-09-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121
Angew.Chem.Int.Ed.Engl., 51, 2012
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4IRS
 | | Structure of the mouse CD1d-PyrC-alpha-GalCer-iNKT TCR complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nemcovic, M, Zajonc, D.M. | | Deposit date: | 2013-01-15 | | Release date: | 2013-09-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Enhanced TCR footprint by a novel glycolipid increases NKT-dependent tumor protection.
J.Immunol., 191, 2013
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3TA3
 | | Structure of the mouse CD1d-Glc-DAG-s2-iNKT TCR complex | | Descriptor: | (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Girardi, E, Yu, E.D, Zajonc, D.M. | | Deposit date: | 2011-08-03 | | Release date: | 2011-11-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Unique Interplay between Sugar and Lipid in Determining the Antigenic Potency of Bacterial Antigens for NKT Cells.
Plos Biol., 9, 2011
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4IS6
 | | Crystal structure of HLA-DR4 bound to GP100 peptide | | Descriptor: | HLA class II histocompatibility antigen, DR alpha chain, DRB1-4 beta chain, ... | | Authors: | Li, Y. | | Deposit date: | 2013-01-16 | | Release date: | 2013-10-23 | | Last modified: | 2013-11-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of Altered MHC Class II-Restricted Peptide Ligands with Heterogeneous Immunogenicity.
J.Immunol., 191, 2013
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4IVA
 | | JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE | | Descriptor: | Tyrosine-protein kinase JAK2, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile | | Authors: | Eigenbrot, C, Shia, S. | | Deposit date: | 2013-01-22 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
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4J17
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-difluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-02-01 | | Release date: | 2013-05-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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3PMT
 | | Crystal structure of the Tudor domain of human Tudor domain-containing protein 3 | | Descriptor: | TETRAETHYLENE GLYCOL, Tudor domain-containing protein 3 | | Authors: | Lam, R, Bian, C.B, Guo, Y.H, Xu, C, Kania, J, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-11-18 | | Release date: | 2010-12-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of TDRD3 and Methyl-Arginine Binding Characterization of TDRD3, SMN and SPF30.
Plos One, 7, 2012
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