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3D9U
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BU of 3d9u by Molmil
The BIR3 domain of cIAP1 in complex with the N terminal peptide from SMAC/DIABLO (AVPIAQ).
分子名称: Baculoviral IAP repeat-containing protein 2, SMAC/DIABLO, ZINC ION
著者Kulathila, R, Price, A.
登録日2008-05-27
公開日2008-06-10
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The structure of the BIR3 domain of cIAP1 in complex with the N-terminal peptides of SMAC and caspase-9.
Acta Crystallogr.,Sect.D, 65, 2009
3D9T
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BU of 3d9t by Molmil
CIAP1-BIR3 in complex with N-terminal peptide from Caspase-9 (ATPFQE)
分子名称: Baculoviral IAP repeat-containing protein 2, Caspase-9, ZINC ION
著者Kulathila, R, Price, A.
登録日2008-05-27
公開日2008-06-10
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献The structure of the BIR3 domain of cIAP1 in complex with the N-terminal peptides of SMAC and caspase-9.
Acta Crystallogr.,Sect.D, 65, 2009
3ELM
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BU of 3elm by Molmil
Crystal Structure of MMP-13 Complexed with Inhibitor 24f
分子名称: (2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid, CALCIUM ION, Collagenase 3, ...
著者Kulathila, R, Monovich, L, Koehn, J.
登録日2008-09-22
公開日2009-07-21
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of potent, selective, and orally active carboxylic acid based inhibitors of matrix metalloproteinase-13
J.Med.Chem., 52, 2009
6B0Z
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BU of 6b0z by Molmil
IDH1 R132H mutant in complex with IDH305
分子名称: (4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one, CITRATE ANION, Isocitrate dehydrogenase [NADP] cytoplasmic, ...
著者Xie, X, Kulathila, R.
登録日2017-09-15
公開日2017-11-08
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.334 Å)
主引用文献Discovery and Evaluation of Clinical Candidate IDH305, a Brain Penetrant Mutant IDH1 Inhibitor.
ACS Med Chem Lett, 8, 2017
3ZXH
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BU of 3zxh by Molmil
MMP-13 complexed with 2-Napthylsulfonamide hydroxamic acid inhibitor
分子名称: CALCIUM ION, COLLAGENASE 3, GLYCEROL, ...
著者Clark, K.L, Kulathila, R.
登録日2011-08-10
公開日2011-10-19
最終更新日2019-04-03
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Potent and Selective 2-Naphthylsulfonamide Substituted Hydroxamic Acid Inhibitors of Matrix Metalloproteinase-13.
Bioorg.Med.Chem.Lett., 21, 2011
4IEH
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BU of 4ieh by Molmil
Crystal Structure of human Bcl-2 in complex with a small molecule inhibitor targeting Bcl-2 BH3 domain interactions
分子名称: Apoptosis regulator Bcl-2, Bcl-2-like protein 1 chimera, N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide
著者Xie, X, Kulathila, R.
登録日2012-12-13
公開日2013-07-10
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The role of the acidity of N-heteroaryl sulfonamides as inhibitors of bcl-2 family protein-protein interactions.
ACS Med Chem Lett, 4, 2013
7THI
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BU of 7thi by Molmil
Human Bisphosphoglycerate Mutase complexed with 2-phosphoglycolate
分子名称: 2-PHOSPHOGLYCOLIC ACID, Bisphosphoglycerate mutase
著者Clark, K.L, Kulathila, R, Wright, K, Isome, Y, Sage, D, Yang, Y, Christodoulou, C.
登録日2022-01-11
公開日2022-01-26
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Human Bisphosphoglycerate Mutase complexed with 2-phosphoglycolate
To Be Published
3GLK
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BU of 3glk by Molmil
The biotin carboxylase (BC) domain of human Acetyl-CoA Carboxylase 2 (ACC2)
分子名称: Acetyl-CoA carboxylase 2
著者Price, A, Kulathila, R.
登録日2009-03-12
公開日2009-03-24
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Synthesis and characterization of a BODIPY-labeled derivative of Soraphen A that binds to acetyl-CoA carboxylase.
Bioorg.Med.Chem.Lett., 19, 2009
6EG3
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BU of 6eg3 by Molmil
Crystal structure of human BRM in complex with compound 15
分子名称: 3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid, ETHANOL, Maltose/maltodextrin-binding periplasmic protein,Probable global transcription activator SNF2L2
著者Zhu, X, Kulathila, R, Hu, T, Xie, X.
登録日2018-08-17
公開日2018-10-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.84 Å)
主引用文献Discovery of Orally Active Inhibitors of Brahma Homolog (BRM)/SMARCA2 ATPase Activity for the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers.
J. Med. Chem., 61, 2018
6EG2
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BU of 6eg2 by Molmil
Crystal structure of human BRM in complex with compound 16
分子名称: ISOPROPYL ALCOHOL, Maltose/maltodextrin-binding periplasmic protein,Probable global transcription activator SNF2L2, N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea
著者Zhu, X, Kulathila, R, Hu, T, Xie, X.
登録日2018-08-17
公開日2018-10-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.98 Å)
主引用文献Discovery of Orally Active Inhibitors of Brahma Homolog (BRM)/SMARCA2 ATPase Activity for the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers.
J. Med. Chem., 61, 2018
5TQH
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BU of 5tqh by Molmil
IDH1 R132H mutant in complex with IDH889
分子名称: (4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one, CITRATE ANION, Isocitrate dehydrogenase [NADP] cytoplasmic, ...
著者Xie, X, Kulathila, R.
登録日2016-10-24
公開日2017-01-25
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Optimization of 3-Pyrimidin-4-yl-oxazolidin-2-ones as Allosteric and Mutant Specific Inhibitors of IDH1.
ACS Med Chem Lett, 8, 2017
3GID
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BU of 3gid by Molmil
The biotin carboxylase (BC) domain of human Acetyl-CoA Carboxylase 2 (ACC2) in complex with Soraphen A
分子名称: Acetyl-CoA carboxylase 2, SORAPHEN A
著者Price, A, Kulathila, R.
登録日2009-03-05
公開日2009-03-17
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Synthesis and characterization of a BODIPY-labeled derivative of Soraphen A that binds to acetyl-CoA carboxylase.
Bioorg.Med.Chem.Lett., 19, 2009
5SVF
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BU of 5svf by Molmil
IDH1 R132H in complex with IDH125
分子名称: (4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one, CITRATE ANION, Isocitrate dehydrogenase [NADP] cytoplasmic, ...
著者Xie, X, Kulathila, R.
登録日2016-08-05
公開日2017-02-08
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
5SVO
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BU of 5svo by Molmil
Structure of IDH2 mutant R140Q
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Isocitrate dehydrogenase [NADP], mitochondrial, ...
著者Xie, X, Kulathila, R.
登録日2016-08-06
公開日2017-02-08
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
5SVN
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BU of 5svn by Molmil
Structure of IDH2 mutant R172K
分子名称: DI(HYDROXYETHYL)ETHER, Isocitrate dehydrogenase [NADP], mitochondrial, ...
著者Xie, X, Kulathila, R.
登録日2016-08-06
公開日2017-02-08
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
5SUN
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BU of 5sun by Molmil
IDH1 R132H in complex with IDH146
分子名称: 1,2-ETHANEDIOL, 3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide, DIMETHYL SULFOXIDE, ...
著者Xie, X, Kulathila, R.
登録日2016-08-03
公開日2017-02-08
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.477 Å)
主引用文献Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
3PIK
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BU of 3pik by Molmil
Outer membrane protein CusC
分子名称: Cation efflux system protein cusC, SULFATE ION, UNKNOWN LIGAND
著者van den Berg, B.
登録日2010-11-06
公開日2011-02-02
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal Structure of Escherichia coli CusC, the Outer Membrane Component of a Heavy Metal Efflux Pump.
Plos One, 6, 2011
2F1G
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BU of 2f1g by Molmil
Cathepsin S in complex with non-covalent 2-(Benzoxazol-2-ylamino)-acetamide
分子名称: Cathepsin S, GLYCEROL, N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE
著者Spraggon, G, Hornsby, M, Lesley, S.A, Tully, D.C, Harris, J.L, Karenewsky, D.S, Kulathila, R, Clark, K.
登録日2005-11-14
公開日2006-04-04
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Synthesis and evaluation of arylaminoethyl amides as noncovalent inhibitors of cathepsin S. Part 3: Heterocyclic P3.
Bioorg.Med.Chem.Lett., 16, 2006
2HHN
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BU of 2hhn by Molmil
Cathepsin S in complex with non covalent arylaminoethyl amide.
分子名称: Cathepsin S, N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOETHYL]MORPHOLINE-4-CARBOXAMIDE, SULFATE ION
著者Spraggon, G, Hornsby, M, Lesley, S.A, Tully, D.C, Harris, J.L, Karenewsky, D.S, Kulathila, R, Clark, K.
登録日2006-06-28
公開日2007-05-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Synthesis and SAR of arylaminoethyl amides as noncovalent inhibitors of cathepsin S: P3 cyclic ethers
Bioorg.Med.Chem.Lett., 16, 2006

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