2AYP
 
 | | Crystal Structure of CHK1 with an Indol Inhibitor | | Descriptor: | (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE, Serine/threonine-protein kinase Chk1 | | Authors: | Lin, N.-H, Xia, P, Kovar, P, Chen, Z, Zhang, H, Rosenberg, S.H, Sham, H.L. | | Deposit date: | 2005-09-07 | | Release date: | 2006-09-12 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Synthesis and biological evaluation of 3-ethylidene-1,3-dihydro-indol-2-ones as novel checkpoint 1 inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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2A4F
 | | Synthesis and Activity of N-Axyl Azacyclic Urea HIV-1 Protease Inhibitors with High Potency Against Multiple Drug Resistant Viral Strains. | | Descriptor: | (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE, Pol polyprotein | | Authors: | Zhao, C, Sham, H, Sun, M, Lin, S, Stoll, V, Stewart, K.D, Mo, H, Vasavanonda, S, Saldivar, A, McDonald, E. | | Deposit date: | 2005-06-28 | | Release date: | 2005-09-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and activity of N-acyl azacyclic urea HIV-1 protease inhibitors with high potency against multiple drug resistant viral strains
Bioorg.Med.Chem.Lett., 15, 2005
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6B4U
 | | Crystal structure of MCL-1 in complex with a BIM competitive inhibitor | | Descriptor: | 7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Judge, R.A, Souers, A.J. | | Deposit date: | 2017-09-27 | | Release date: | 2017-10-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity.
J. Med. Chem., 58, 2015
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6B4L
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6CEZ
 | | Crystal Structure of Rabbit Anti-HIV-1 gp120 V2 Fab 16C2 in complex with V2 peptide ConB | | Descriptor: | HIV-1 gp120 V2 Peptide Con B, Heavy chain of Fab fragment of rabbit anti-HIV1 gp120 V2 mAb 16C2, Light chain of Fab fragment of rabbit anti-HIV1 gp120 V2 mAb 16C2 | | Authors: | Kong, X, Pan, R. | | Deposit date: | 2018-02-13 | | Release date: | 2018-09-12 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (2.399 Å) | | Cite: | Select gp120 V2 domain specific antibodies derived from HIV and SIV infection and vaccination inhibit gp120 binding to alpha 4 beta 7.
PLoS Pathog., 14, 2018
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4N8M
 | | Structural polymorphism in the N-terminal oligomerization domain of NPM1 | | Descriptor: | COBALT (II) ION, Nucleophosmin | | Authors: | Mitrea, D, Royappa, G, Buljan, M, Yun, M, Pytel, N, Satumba, J, Nourse, A, Park, C, Babu, M.M, White, S.W, Kriwacki, R.W. | | Deposit date: | 2013-10-17 | | Release date: | 2014-03-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Structural polymorphism in the N-terminal oligomerization domain of NPM1.
Proc.Natl.Acad.Sci.USA, 111, 2014
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5VKC
 | | Crystal structure of MCL-1 in complex with a BIM competitive inhibitor | | Descriptor: | 7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, ZINC ION | | Authors: | Judge, R.A, Souers, A.J. | | Deposit date: | 2017-04-21 | | Release date: | 2017-05-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity.
J. Med. Chem., 58, 2015
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6L5K
 | | ARF5 Aux/IAA17 Complex | | Descriptor: | Auxin response factor 5, Auxin-responsive protein IAA17 | | Authors: | Ryu, K.S, Suh, J.Y, Cha, S.Y, Kim, Y.I, Park, C.K. | | Deposit date: | 2019-10-24 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Determinants of PB1 Domain Interactions in Auxin Response Factor ARF5 and Repressor IAA17.
J.Mol.Biol., 432, 2020
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8HEK
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8JB3
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8J6H
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7LH7
 | | Crystal structure of BCL-XL in complex with a benzothiazole-based inhibitor | | Descriptor: | Bcl-2-like protein 1, N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide | | Authors: | Judge, R.A, Tao, Z. | | Deposit date: | 2021-01-21 | | Release date: | 2021-06-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.409 Å) | | Cite: | Structure-Based Design of A-1293102, a Potent and Selective BCL-XL Inhibitor
ACS Medicinal Chemistry Letters, 12, 2021
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4Z7P
 | | X-ray structure of racemic ShK Q16K toxin | | Descriptor: | Potassium channel toxin kappa-stichotoxin-She1a, SULFATE ION | | Authors: | Sickmier, E.A. | | Deposit date: | 2015-04-07 | | Release date: | 2015-09-09 | | Last modified: | 2015-09-23 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Pharmaceutical Optimization of Peptide Toxins for Ion Channel Targets: Potent, Selective, and Long-Lived Antagonists of Kv1.3.
J.Med.Chem., 58, 2015
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7VZM
 | | Anti-CRISPR AcrIE4-F7 | | Descriptor: | AcrIE4-F7 | | Authors: | Hong, S.H, Lee, G, Bae, E, Suh, J.Y. | | Deposit date: | 2021-11-16 | | Release date: | 2022-02-09 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | The structure of AcrIE4-F7 reveals a common strategy for dual CRISPR inhibition by targeting PAM recognition sites.
Nucleic Acids Res., 50, 2022
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2KAL
 | | NMR structure of fully methylated GATC site | | Descriptor: | 5'-D(*DCP*DGP*DCP*DAP*DGP*(6MA)P*DTP*DCP*DTP*DCP*DGP*DC)-3', 5'-D(*DGP*DCP*DGP*DAP*DGP*(6MA)P*DTP*DCP*DTP*DGP*DCP*DG)-3' | | Authors: | Bang, J, Bae, S, Park, C, Lee, J, Choi, B. | | Deposit date: | 2008-11-09 | | Release date: | 2009-02-10 | | Last modified: | 2022-03-16 | | Method: | SOLUTION NMR | | Cite: | Structural and dynamics study of DNA dodecamer duplexes that contain un-, hemi-, or fully methylated GATC sites.
J.Am.Chem.Soc., 130, 2008
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1IZZ
 | | Crystal structure of Hsp31 | | Descriptor: | Hsp31 | | Authors: | Cha, S.S, Lee, S.J. | | Deposit date: | 2002-10-16 | | Release date: | 2003-10-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Crystal structures of human DJ-1 and Escherichia coli Hsp31, which share an evolutionarily conserved domain
J.Biol.Chem., 278, 2003
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1J42
 | | Crystal Structure of Human DJ-1 | | Descriptor: | RNA-binding protein regulatory subunit | | Authors: | Cha, S.S. | | Deposit date: | 2003-02-26 | | Release date: | 2004-02-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structures of human DJ-1 and Escherichia coli Hsp31, which share an evolutionarily conserved domain.
J.Biol.Chem., 278, 2003
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1IZY
 | | Crystal structure of Hsp31 | | Descriptor: | Hsp31 | | Authors: | Cha, S.S, Lee, S.J. | | Deposit date: | 2002-10-16 | | Release date: | 2003-10-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of human DJ-1 and Escherichia coli Hsp31, which share an evolutionarily conserved domain
J.Biol.Chem., 278, 2003
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3KEN
 | | Human Eg5 in complex with S-trityl-L-cysteine | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, MAGNESIUM ION, ... | | Authors: | Parke, C.L, Wojcik, E.J, Kim, S, Worthylake, D.K. | | Deposit date: | 2009-10-26 | | Release date: | 2010-03-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Allosteric drug discrimination is coupled to mechanochemical changes in the kinesin-5 motor core.
J.Biol.Chem., 285, 2010
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2LBX
 | | Solution structure of the S. cerevisiae H/ACA RNP protein Nhp2p | | Descriptor: | H/ACA ribonucleoprotein complex subunit 2 | | Authors: | Koo, B, Park, C, Fernandez, C.F, Chim, N, Ding, Y, Chanfreau, G, Feigon, J. | | Deposit date: | 2011-04-07 | | Release date: | 2011-07-06 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Structure of H/ACA RNP Protein Nhp2p Reveals Cis/Trans Isomerization of a Conserved Proline at the RNA and Nop10 Binding Interface.
J.Mol.Biol., 411, 2011
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2LBW
 | | Solution structure of the S. cerevisiae H/ACA RNP protein Nhp2p-S82W mutant | | Descriptor: | H/ACA ribonucleoprotein complex subunit 2 | | Authors: | Koo, B, Park, C, Fernandez, C.F, Chim, N, Ding, Y, Chanfreau, G, Feigon, J. | | Deposit date: | 2011-04-07 | | Release date: | 2011-07-06 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structure of H/ACA RNP Protein Nhp2p Reveals Cis/Trans Isomerization of a Conserved Proline at the RNA and Nop10 Binding Interface.
J.Mol.Biol., 411, 2011
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4ZHI
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3KQ6
 | | Enhancing the Therapeutic Properties of a Protein by a Designed Zinc-Binding Site, Structural principles of a novel long-acting insulin analog | | Descriptor: | CHLORIDE ION, Insulin A chain, Insulin B chain, ... | | Authors: | Wan, Z.L, Hu, S.Q, Whittaker, L, Phillips, N.B, Whittake, J, Ismail-Beigi, F, Weiss, M.A. | | Deposit date: | 2009-11-17 | | Release date: | 2010-02-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Supramolecular protein engineering: design of zinc-stapled insulin hexamers as a long acting depot.
J.Biol.Chem., 285, 2010
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4ZCA
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8V8V
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). | | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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