1JW6
 
 | | Crystal Structure of the Complex of Concanavalin A and Hexapeptide | | Descriptor: | CALCIUM ION, Concanavalin A, ISOPROPYL ALCOHOL, ... | | Authors: | Zhang, Z, Qian, M, Huang, Q, Jia, Y, Tang, Y. | | Deposit date: | 2001-09-02 | | Release date: | 2001-09-26 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystal structure of the complex of concanavalin A and hexapeptide.
J.Protein Chem., 20, 2001
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3LYO
 | | CROSS-LINKED CHICKEN LYSOZYME CRYSTAL IN 95% ACETONITRILE-WATER | | Descriptor: | ACETONITRILE, LYSOZYME | | Authors: | Huang, Q, Wang, Z, Zhu, G, Qian, M, Shao, M, Jia, Y, Tang, Y. | | Deposit date: | 1998-03-11 | | Release date: | 1998-05-27 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | X-ray studies on cross-linked lysozyme crystals in acetonitrile-water mixture.
Biochim.Biophys.Acta, 1384, 1998
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7BQK
 | | The structure of PdxI in complex with its substrate analogue | | Descriptor: | 1,2-ETHANEDIOL, 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-oxidanyl-1H-pyridin-2-one, GLYCEROL, ... | | Authors: | Cai, Y.J, Ohashi, M, Zhou, J.H, Tang, Y. | | Deposit date: | 2020-03-24 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | An enzymatic Alder-ene reaction.
Nature, 586, 2020
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7BQL
 | | The crystal structure of PdxI complex with the Alder-ene adduct | | Descriptor: | 3-[(1R,2S,4R,6S)-2-ethenyl-4,6-dimethyl-cyclohexyl]-4-oxidanyl-1H-pyridin-2-one, DI(HYDROXYETHYL)ETHER, Methyltransf_2 domain-containing protein | | Authors: | Cai, Y.J, Ohashi, M, Zhou, J.H, Tang, Y. | | Deposit date: | 2020-03-24 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.396 Å) | | Cite: | An enzymatic Alder-ene reaction.
Nature, 586, 2020
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7BQJ
 | | The structure of PdxI | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Methyltransf_2 domain-containing protein, ... | | Authors: | Cai, Y.J, Ohashi, M, Zhou, J.H, Tang, Y. | | Deposit date: | 2020-03-24 | | Release date: | 2020-10-14 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | An enzymatic Alder-ene reaction.
Nature, 586, 2020
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7BQO
 | | The structure of HpiI in complex with its substrate analogue | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-oxidanyl-1H-pyridin-2-one, GLYCEROL, ... | | Authors: | Cai, Y.J, Ohashi, M, Zhou, J.H, Tang, Y. | | Deposit date: | 2020-03-25 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | An enzymatic Alder-ene reaction.
Nature, 586, 2020
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7BQP
 | | The structure of HpiI | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Cai, Y.J, Ohashi, M, Zhou, J.H, Tang, Y. | | Deposit date: | 2020-03-25 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | An enzymatic Alder-ene reaction.
Nature, 586, 2020
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8EG6
 | | huCaspase-6 in complex with inhibitor 2a | | Descriptor: | (3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | | Deposit date: | 2022-09-11 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
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8EG5
 | | huCaspase-6 in complex with inhibitor 3a | | Descriptor: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form), 1,2-ETHANEDIOL, Caspase-6 subunit p11, ... | | Authors: | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | | Deposit date: | 2022-09-11 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
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1F2S
 | | CRYSTAL STRUCTURE OF THE COMPLEX FORMED BETWEEN BOVINE BETA-TRYPSIN AND MCTI-A, A TRYPSIN INHIBITOR OF SQUASH FAMILY AT 1.8 A RESOLUTION | | Descriptor: | CALCIUM ION, TRYPSIN, TRYPSIN INHIBITOR A | | Authors: | Zhu, Y, Huang, Q, Qian, M, Jia, Y, Tang, Y. | | Deposit date: | 2000-05-29 | | Release date: | 2000-06-05 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystal structure of the complex formed between bovine beta-trypsin and MCTI-A, a trypsin inhibitor of squash family, at 1.8-A resolution.
J.Protein Chem., 18, 1999
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3B6Z
 | | Lovastatin polyketide enoyl reductase (LovC) complexed with 2'-phosphoadenosyl isomer of crotonoyl-CoA | | Descriptor: | Enoyl reductase, GLYCEROL, S-{(9R,13R,15S)-17-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl}(2E)-but-2-enethioate | | Authors: | Ames, B.D, Smith, P.T, Ma, S.M, Wong, E.W, Xie, X, Vederas, J.C, Tang, Y, Tsai, S.-C. | | Deposit date: | 2007-10-29 | | Release date: | 2008-09-16 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structure and biochemical studies of the trans-acting polyketide enoyl reductase LovC from lovastatin biosynthesis.
Proc.Natl.Acad.Sci.USA, 109, 2012
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1HQW
 | | CRYSTAL STRUCTURE OF THE COMPLEX OF CONCANAVALIN A WITH A TRIPEPTIDE YPY | | Descriptor: | CALCIUM ION, CONCANAVALIN A, MANGANESE (II) ION, ... | | Authors: | Zhang, Z, Qian, M, Huang, Q, Jia, Y, Tang, Y, Wang, K, Cui, D, Li, M. | | Deposit date: | 2000-12-20 | | Release date: | 2003-10-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of the complex of concanavalin A and tripeptide
J.PROTEIN CHEM., 20, 2001
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6M61
 | | Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) with inhibitor heptelidic acid | | Descriptor: | (5aS,6R,9S,9aS)-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Yan, Y, Zang, X, Cooper, S.J, Lin, H, Zhou, J, Tang, Y. | | Deposit date: | 2020-03-12 | | Release date: | 2020-12-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.82449543 Å) | | Cite: | Biosynthesis of the fungal glyceraldehyde-3-phosphate dehydrogenase inhibitor heptelidic acid and mechanism of self-resistance
Chem Sci, 11, 2020
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6LZ2
 | | Crystal structure of a thermostable green fluorescent protein (TGP) with a synthetic nanobody (Sb44) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, GLYCEROL, ... | | Authors: | Cai, H, Yao, H, Li, T, Hutter, C, Tang, Y, Li, Y, Seeger, M, Li, D. | | Deposit date: | 2020-02-17 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | An improved fluorescent tag and its nanobodies for membrane protein expression, stability assay, and purification.
Commun Biol, 3, 2020
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6M5X
 | | A fungal glyceraldehyde-3-phosphate dehydrogenase with self-resistance to inhibitor heptelidic acid | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Yan, Y, Zang, X, Cooper, S.J, Lin, H, Zhou, J, Tang, Y. | | Deposit date: | 2020-03-12 | | Release date: | 2020-12-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.05990934 Å) | | Cite: | Biosynthesis of the fungal glyceraldehyde-3-phosphate dehydrogenase inhibitor heptelidic acid and mechanism of self-resistance
Chem Sci, 11, 2020
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8TSB
 | | Human PI3K p85alpha/p110alpha bound to compound 2 | | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.53 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSA
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 2 | | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J, Valverde, R. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS8
 | | p85alpha/p110alpha heterodimer H1047R mutant | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSD
 | | Human PI3K p85alpha/p110alpha bound to RLY-2608 | | Descriptor: | N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS7
 | | Human PI3K p85alpha/p110alpha | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS9
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 1 | | Descriptor: | 5-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSC
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 3 | | Descriptor: | (1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.62 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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3TTI
 | | Crystal Structure of JNK3 complexed with CC-930, an orally active anti-fibrotic JNK inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 10, trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol | | Authors: | Plantevin-Krenitsky, V, Nadolny, L, Delgado, M, Ayala, L, Clareen, S, Hilgraf, R, Albers, R, Hegde, S, D'Sidocky, N, Sapienza, J, Wright, J, McCarrick, M, Bahmanyar, S, Chamberlain, P, Delker, S.L, Muir, J, Giegel, D, Xu, L, Celeridad, M, Lachowitzer, J, Bennett, B, Moghaddam, M, Khatsenko, O, Katz, J, Fan, R, Bai, A, Tang, Y, Shirley, M.A, Benish, B, Bodine, T, Blease, K, Raymon, H, Cathers, B.E, Satoh, Y. | | Deposit date: | 2011-09-14 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of CC-930, an orally active anti-fibrotic JNK inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
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3TTJ
 | | Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury | | Descriptor: | 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine, Mitogen-activated protein kinase 10 | | Authors: | Plantevin-Krenitsky, V, Delgado, M, Nadolny, L, Sahasrabudhe, K, Ayala, S, Clareen, S, Hilgraf, R, Albers, R, Kois, A, Hughes, K, Wright, J, Nowakowski, J, Sudbeck, E, Ghosh, S, Bahmanyar, S, Chamberlain, P, Muir, J, Cathers, B.E, Giegel, D, Xu, L, Celeridad, M, Moghaddam, M, Khatsenko, O, Omholt, P, Katz, J, Pai, S, Fan, R, Tang, Y, Shirley, M.A, Benish, B, Blease, K, Raymon, H, Bhagwat, S, Bennett, B, Satoh, Y. | | Deposit date: | 2011-09-14 | | Release date: | 2012-01-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Aminopurine based JNK inhibitors for the prevention of ischemia reperfusion injury.
Bioorg.Med.Chem.Lett., 22, 2012
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1MRH
 | | STUDIES ON CRYSTAL STRUCTURES ACTIVE CENTER GEOMETRY AND DEPURINE MECHANISM OF TWO RIBOSOME-INACTIVATING PROTEINS | | Descriptor: | (1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol, ALPHA-MOMORCHARIN | | Authors: | Huang, Q, Liu, S, Tang, Y, Jin, S, Wang, Y. | | Deposit date: | 1994-07-01 | | Release date: | 1995-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Studies on crystal structures, active-centre geometry and depurinating mechanism of two ribosome-inactivating proteins.
Biochem.J., 309, 1995
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