8D6A
 
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8D7H
 | | Cryo-EM structure of human CLCF1 in complex with CRLF1 and CNTFR alpha | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cardiotrophin-like cytokine factor 1, ... | | Authors: | Zhou, Y, Franklin, M.C. | | Deposit date: | 2022-06-07 | | Release date: | 2023-03-29 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural insights into the assembly of gp130 family cytokine signaling complexes.
Sci Adv, 9, 2023
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8D82
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8D85
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3DDW
 | | Crystal structure of glycogen phosphorylase complexed with an anthranilimide based inhibitor GSK055 | | Descriptor: | (2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Nolte, R.T. | | Deposit date: | 2008-06-06 | | Release date: | 2009-01-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Anthranilimide based glycogen phosphorylase inhibitors for the treatment of type 2 diabetes. Part 3: X-ray crystallographic characterization, core and urea optimization and in vivo efficacy.
Bioorg.Med.Chem.Lett., 19, 2009
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3DDS
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8E8U
 | | Structure of the LOR domain of human AASS | | Descriptor: | Alpha-aminoadipic semialdehyde synthase, mitochondrial, MAGNESIUM ION | | Authors: | Khamrui, S, Lazarus, M.B. | | Deposit date: | 2022-08-25 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Characterization and structure of the human lysine-2-oxoglutarate reductase domain, a novel therapeutic target for treatment of glutaric aciduria type 1.
Open Biology, 12, 2022
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8E8T
 | | Structure of the short LOR domain of human AASS | | Descriptor: | Alpha-aminoadipic semialdehyde synthase, mitochondrial | | Authors: | Khamrui, S, Lazarus, M.B. | | Deposit date: | 2022-08-25 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Characterization and structure of the human lysine-2-oxoglutarate reductase domain, a novel therapeutic target for treatment of glutaric aciduria type 1.
Open Biology, 12, 2022
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8E8V
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3DSF
 | | Crystal structure of anti-osteopontin antibody 23C3 in complex with W43A mutated epitope peptide | | Descriptor: | Fab fragment of anti-osteopontin antibody 23C3, Heavy chain, Light chain, ... | | Authors: | Du, J, Zhong, C, Yang, H, Ding, J. | | Deposit date: | 2008-07-12 | | Release date: | 2008-10-14 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Molecular basis of recognition of human osteopontin by 23C3, a potential therapeutic antibody for treatment of rheumatoid arthritis
J.Mol.Biol., 382, 2008
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3DD1
 | | Crystal structure of glycogen phophorylase complexed with an anthranilimide based inhibitor GSK254 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-D-alanine, ... | | Authors: | Nolte, R.T. | | Deposit date: | 2008-06-04 | | Release date: | 2009-04-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Anthranilimide based glycogen phosphorylase inhibitors for the treatment of type 2 diabetes. Part 3: X-ray crystallographic characterization, core and urea optimization and in vivo efficacy.
Bioorg.Med.Chem.Lett., 19, 2009
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8E80
 | | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14 | | Descriptor: | 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2022-08-25 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease.
J.Med.Chem., 65, 2022
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8E81
 | | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 25 | | Descriptor: | (1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2022-08-25 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease.
J.Med.Chem., 65, 2022
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8EGI
 | | X-ray structure of carbonmonoxy hemoglobin in complex with VZHE039-NO | | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Donkor, A.K, Musayev, F.N, Safo, M.K. | | Deposit date: | 2022-09-12 | | Release date: | 2022-11-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design, Synthesis, and Investigation of Novel Nitric Oxide (NO)-Releasing Aromatic Aldehydes as Drug Candidates for the Treatment of Sickle Cell Disease.
Molecules, 27, 2022
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8ERA
 | | RMC-5552 in complex with mTORC1 and FKBP12 | | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | | Authors: | Tomlinson, A.C.A, Yano, J.K. | | Deposit date: | 2022-10-11 | | Release date: | 2022-12-28 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.86 Å) | | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
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8ER6
 | | FKBP12-FRB in Complex with Compound 11 | | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1,2-ETHANEDIOL, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | | Authors: | Tomlinson, A.C.A, Yano, J.K. | | Deposit date: | 2022-10-11 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
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8ER7
 | | FKBP12-FRB in Complex with Compound 12 | | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | | Authors: | Tomlinson, A.C.A, Yano, J.K. | | Deposit date: | 2022-10-11 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
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1TFT
 | | NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP | | Descriptor: | 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE, Baculoviral IAP repeat-containing protein 4, ZINC ION | | Authors: | Oost, T.K, Sun, C, Armstrong, R.C, Al-Assaad, A.S, Betz, S.F, Deckwerth, T.L, Elmore, S.W, Meadows, R.P, Olejniczak, E.T, Oleksijew, A.K, Oltersdorf, T, Rosenberg, S.H, Shoemaker, A.R, Zou, H, Fesik, S.W. | | Deposit date: | 2004-05-27 | | Release date: | 2005-05-03 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Discovery of potent antagonists of the antiapoptotic protein XIAP for the treatment of cancer.
J.Med.Chem., 47, 2004
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1TFQ
 | | NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP | | Descriptor: | Baculoviral IAP repeat-containing protein 4, N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE, ZINC ION | | Authors: | Oost, T.K, Sun, C, Armstrong, R.C, Al-Assaad, A.S, Betz, S.F, Deckwerth, T.L, Elmore, S.W, Meadows, R.P, Olejniczak, E.T, Oleksijew, A, Oltersdorf, T, Rosenberg, S.H, Shoemaker, A.R, Zou, H, Fesik, S.W. | | Deposit date: | 2004-05-27 | | Release date: | 2004-09-07 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Discovery of Potent Antagonists of the Antiapoptotic Protein XIAP for the Treatment of Cancer.
J.Med.Chem., 47, 2004
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1V1K
 | | CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6-BIS ANILINO PYRIMIDINE CDK4 INHIBITOR | | Descriptor: | (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Beattie, J.F, Breault, G.A, Ellston, R.P.A, Green, S, Jewsbury, P.J, Midgley, C.J, Naven, R.T, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E. | | Deposit date: | 2004-04-16 | | Release date: | 2004-05-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines
Bioorg.Med.Chem.Lett., 13, 2003
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6W0N
 | | Structure of KHK in complex with compound 2 | | Descriptor: | 6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, Ketohexokinase, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-03-02 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Discovery of PF-06835919: A Potent Inhibitor of Ketohexokinase (KHK) for the Treatment of Metabolic Disorders Driven by the Overconsumption of Fructose.
J.Med.Chem., 63, 2020
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7OH1
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7OH0
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7OA0
 | | Crystal structure of di-phosphorylated human CLK1 in complex with 5-(6,7-dichloro-1H-indol-3-yl)pyrimidin-4-amine | | Descriptor: | 5-[6,7-bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine, Dual specificity protein kinase CLK1 | | Authors: | Livnah, O, Domovich, Y, Bracher, F, Aiger, C. | | Deposit date: | 2021-04-18 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Development of novel CLK1 inhibitors as potential drugs for treatment of Chikungunya virus infections
To Be Published
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7O9Y
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