4TZR
 
 | | Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1561 | | Descriptor: | 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol, Calmodulin-domain protein kinase 1 | | Authors: | Merritt, E.A. | | Deposit date: | 2014-07-10 | | Release date: | 2014-08-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis.
J. Med. Chem., 59, 2016
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7T9V
 | | Crystal structure of hSTING with the agonist, SHR171032 | | Descriptor: | (3S,4S)-4-(3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazol-1-yl}propyl)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide, CALCIUM ION, Stimulator of interferon genes protein | | Authors: | Chowdhury, R, Miller, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | SHR1032, a novel STING agonist, stimulates anti-tumor immunity and directly induces AML apoptosis.
Sci Rep, 12, 2022
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7T9U
 | | Crystal structure of hSTING with an agonist (SHR169224) | | Descriptor: | (3S,4S)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4-(prop-2-en-1-yl)-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide, CALCIUM ION, Stimulator of interferon genes protein | | Authors: | Chowdhury, R, Miller, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | SHR1032, a novel STING agonist, stimulates anti-tumor immunity and directly induces AML apoptosis.
Sci Rep, 12, 2022
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5H19
 | | EED in complex with PRC2 allosteric inhibitor EED162 | | Descriptor: | 5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | | Deposit date: | 2016-10-08 | | Release date: | 2017-01-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
PLoS ONE, 12, 2017
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5GSA
 | | EED in complex with an allosteric PRC2 inhibitor | | Descriptor: | Histone-lysine N-methyltransferase EZH2, N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, Polycomb protein EED | | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | | Deposit date: | 2016-08-15 | | Release date: | 2017-02-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | An allosteric PRC2 inhibitor targeting the H3K27me3 binding pocket of
Nat. Chem. Biol., 13, 2017
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8W5K
 | | Cryo-EM structure of the yeast TOM core complex crosslinked by BS3 (from TOM-TIM23 complex) | | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate, Mitochondrial import receptor subunit TOM22, Mitochondrial import receptor subunit TOM40, ... | | Authors: | Wang, Q, Guan, Z.Y, Zhuang, J.J, Huang, R, Yin, P. | | Deposit date: | 2023-08-27 | | Release date: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | The architecture of substrate-engaged TOM-TIM23 supercomplex reveals preprotein proximity sites for mitochondrial protein translocation.
Cell Discov, 10, 2024
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8W5J
 | | Cryo-EM structure of the yeast TOM core complex (from TOM-TIM23 complex) | | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate, Mitochondrial import receptor subunit TOM22, Mitochondrial import receptor subunit TOM40, ... | | Authors: | Wang, Q, Guan, Z.Y, Zhuang, J.J, Huang, R, Yin, P. | | Deposit date: | 2023-08-27 | | Release date: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | The architecture of substrate-engaged TOM-TIM23 supercomplex reveals preprotein proximity sites for mitochondrial protein translocation.
Cell Discov, 10, 2024
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5H25
 | | EED in complex with PRC2 allosteric inhibitor compound 11 | | Descriptor: | 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | | Deposit date: | 2016-10-14 | | Release date: | 2017-01-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy
J. Med. Chem., 60, 2017
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5H24
 | | EED in complex with PRC2 allosteric inhibitor compound 8 | | Descriptor: | 5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | | Deposit date: | 2016-10-14 | | Release date: | 2017-01-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy
J. Med. Chem., 60, 2017
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1SQP
 | | Crystal Structure Analysis of Bovine Bc1 with Myxothiazol | | Descriptor: | (2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-2,4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA-2,6-DIENAMID E, (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ... | | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | | Deposit date: | 2004-03-19 | | Release date: | 2005-11-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex.
J.Mol.Biol., 341, 2004
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1SQQ
 | | Crystal Structure Analysis of Bovine Bc1 with Methoxy Acrylate Stilbene (MOAS) | | Descriptor: | Cytochrome b, Cytochrome c1, heme protein, ... | | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | | Deposit date: | 2004-03-19 | | Release date: | 2005-10-25 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex.
J.Mol.Biol., 341, 2004
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1SQB
 | | Crystal Structure Analysis of Bovine Bc1 with Azoxystrobin | | Descriptor: | Cytochrome b, Cytochrome c1, heme protein, ... | | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | | Deposit date: | 2004-03-18 | | Release date: | 2004-09-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex
J.Mol.Biol., 341, 2004
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1SQV
 | | Crystal Structure Analysis of Bovine Bc1 with UHDBT | | Descriptor: | 6-HYDROXY-5-UNDECYL-1,3-BENZOTHIAZOLE-4,7-DIONE, Cytochrome b, Cytochrome c1, ... | | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | | Deposit date: | 2004-03-19 | | Release date: | 2005-09-06 | | Last modified: | 2021-03-03 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex.
J.Mol.Biol., 341, 2004
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1SQX
 | | Crystal Structure Analysis of Bovine Bc1 with Stigmatellin A | | Descriptor: | Cytochrome b, Cytochrome c1, heme protein, ... | | Authors: | Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D. | | Deposit date: | 2004-03-21 | | Release date: | 2005-09-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex.
J.Mol.Biol., 341, 2004
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4TW2
 | | Crystal Structure of SCARB2 in Neural Condition (pH7.5) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Scavenger receptor class B member 2, ... | | Authors: | Dang, M.H, Wang, X.X, Rao, Z.H. | | Deposit date: | 2014-06-29 | | Release date: | 2015-07-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.889 Å) | | Cite: | Molecular mechanism of SCARB2-mediated attachment and uncoating of EV71
Protein Cell, 5, 2014
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2REW
 | | Crystal Structure of PPARalpha ligand binding domain with BMS-631707 | | Descriptor: | (2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-4-OXOAZETIDINE-2-CARBOXYLIC ACID, N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE, Peroxisome proliferator-activated receptor alpha | | Authors: | Muckelbauer, J. | | Deposit date: | 2007-09-27 | | Release date: | 2007-11-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of Azetidinone Acids as Conformationally-Constrained Dual (alpha/gamma) PPAR Activators
To be Published
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5QIN
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5QIM
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5QIL
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5QIK
 | | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide | | Descriptor: | GLYCEROL, N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide, TGF-beta receptor type-1 | | Authors: | Sheriff, S. | | Deposit date: | 2018-08-05 | | Release date: | 2018-10-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.
ACS Med Chem Lett, 9, 2018
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4WG5
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2QN1
 | | Glycogen Phosphorylase b in complex with asiatic acid | | Descriptor: | Glycogen phosphorylase, muscle form, asiatic acid | | Authors: | Zographos, S.E, Leonidas, D.D, Alexacou, K.-M, Hayes, J, Oikonomakos, N.G. | | Deposit date: | 2007-07-17 | | Release date: | 2008-06-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Naturally occurring pentacyclic triterpenes as inhibitors of glycogen phosphorylase: synthesis, structure-activity relationships, and X-ray crystallographic studies
J.Med.Chem., 51, 2008
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2QN2
 | | Glycogen Phosphorylase b in complex with Maslinic Acid | | Descriptor: | Glycogen phosphorylase, muscle form, maslinic acid | | Authors: | Zographos, S.E, Leonidas, D.D, Alexacou, K.-M, Hayes, J, Oikonomakos, N.G. | | Deposit date: | 2007-07-17 | | Release date: | 2008-06-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.698 Å) | | Cite: | Naturally occurring pentacyclic triterpenes as inhibitors of glycogen phosphorylase: synthesis, structure-activity relationships, and X-ray crystallographic studies
J.Med.Chem., 51, 2008
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2QMG
 | | Structure of BACE Bound to SCH745966 | | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE | | Authors: | Strickland, C.O, Iserloh, U. | | Deposit date: | 2007-07-16 | | Release date: | 2008-03-18 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Discovery of an orally efficaceous 4-phenoxypyrrolidine-based BACE-1 inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
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8W6P
 | | Crystal structure of dimeric murine SMPDL3A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acid sphingomyelinase-like phosphodiesterase 3a, ... | | Authors: | Zhang, C, Liu, P, Fan, S, Hou, Y. | | Deposit date: | 2023-08-29 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | SMPDL3A is a cGAMP-degrading enzyme induced by LXR-mediated lipid metabolism to restrict cGAS-STING DNA sensing.
Immunity, 56, 2023
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