4LKO
 
 | | Crystal structure of human DPP-IV in complex with BMS-744891 | | Descriptor: | 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one, Dipeptidyl peptidase 4 | | Authors: | Klei, H.E. | | Deposit date: | 2013-07-08 | | Release date: | 2013-09-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).
J.Med.Chem., 56, 2013
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4WD5
 | | Crystal structure of EGFR 696-1022 T790M in complex with QL-X138 | | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide | | Authors: | Yun, C.H, Eck, M.J. | | Deposit date: | 2014-09-07 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Crystal structure of EGFR 696-1022 T790M in complex with QL-X138
To Be Published
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4JH0
 | | Crystal structure of dipeptidyl-peptidase 4 (CD26, adenosine deaminase complexing protein 2) (DPP-IV-WT) complex with bms-767778 AKA 2-(3-(aminomethyl)-4-(2,4- dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6h-pyrrolo[3,4- b]pyridin-6-yl)-n,n-dimethylacetamide | | Descriptor: | 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide, Dipeptidyl peptidase 4 | | Authors: | Klei, H.E. | | Deposit date: | 2013-03-04 | | Release date: | 2013-09-04 | | Last modified: | 2013-10-09 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).
J.Med.Chem., 56, 2013
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5WOB
 | | Crystal Structure Analysis of Fab1-Bound Human Insulin Degrading Enzyme (IDE) in Complex with Insulin | | Descriptor: | IDE-bound Fab heavy chain, IDE-bound Fab light chain, Insulin, ... | | Authors: | McCord, L.A, Liang, W.G, Farcasanu, M, Wang, A.G, Koide, S, Tang, W.J. | | Deposit date: | 2017-08-01 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.95 Å) | | Cite: | Ensemble cryoEM elucidates the mechanism of insulin capture and degradation by human insulin degrading enzyme.
Elife, 7, 2018
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4WU7
 | | HLA-A24 in complex with HIV-1 Nef134-8(2F) | | Descriptor: | 8-Mer peptide from Protein Nef, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | Authors: | Shimizu, A, Yamagata, A, Fukai, S, Iwamoto, A. | | Deposit date: | 2014-10-31 | | Release date: | 2015-05-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.297 Å) | | Cite: | Crystal structure of Nef134-8 epitope presented by HLA-A24
To Be Published
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6X61
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5J87
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5HU9
 | | Crystal structure of ABL1 in complex with CHMFL-074 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide, CHLORIDE ION, ... | | Authors: | Kong, L.L, Yun, C.H. | | Deposit date: | 2016-01-27 | | Release date: | 2016-07-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.529 Å) | | Cite: | Discovery and characterization of a novel potent type II native and mutant BCR-ABL inhibitor (CHMFL-074) for Chronic Myeloid Leukemia (CML)
Oncotarget, 7, 2016
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5JYV
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4ZSE
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5IDZ
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8HB9
 | | Crystal Structure of Human IDH1 R132H Mutant in Complex with NADPH and Compound IHMT-IDH1-053 | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | | Authors: | Guo, G, Wang, B, Liu, J, Liu, Q. | | Deposit date: | 2022-10-27 | | Release date: | 2023-05-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-based discovery of IHMT-IDH1-053 as a potent irreversible IDH1 mutant selective inhibitor.
Eur.J.Med.Chem., 256, 2023
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3Q0T
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7N82
 | | NMR Solution structure of Se0862 | | Descriptor: | Biofilm-related protein | | Authors: | Zhang, N, LiWang, A.L. | | Deposit date: | 2021-06-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Assessment of prediction methods for protein structures determined by NMR in CASP14: Impact of AlphaFold2.
Proteins, 89, 2021
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5YQX
 | | Crystal Structure Analysis of the BRD4 | | Descriptor: | (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Xue, X, Zhang, Y, Wang, C, Song, M. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer.
Eur.J.Med.Chem., 152, 2018
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6E37
 | | O-GlcNAc Transferase in complex with covalent inhibitor | | Descriptor: | (2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name), O-GlcNAc transferase subunit p110, TYR-PRO-GLY-GLY-SER-THR-PRO-VAL-SER-SER-ALA-ASN | | Authors: | Li, H, Jiang, J. | | Deposit date: | 2018-07-13 | | Release date: | 2019-11-06 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2.531 Å) | | Cite: | Targeted covalent inhibition of O-GlcNAc transferase in cells.
Chem.Commun.(Camb.), 55, 2019
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7S65
 | | Compressed conformation of nighttime state KaiC | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Circadian clock protein kinase KaiC, ... | | Authors: | Sandate, C.R, Swan, J.A, Partch, C.L, Lander, G.C. | | Deposit date: | 2021-09-13 | | Release date: | 2021-09-22 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Coupling of distant ATPase domains in the circadian clock protein KaiC.
Nat.Struct.Mol.Biol., 29, 2022
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7S67
 | | Extended conformation of daytime state KaiC | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Circadian clock protein kinase KaiC, ... | | Authors: | Sandate, C.R, Swan, J.A, Partch, C.L, Lander, G.C. | | Deposit date: | 2021-09-13 | | Release date: | 2021-09-22 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Coupling of distant ATPase domains in the circadian clock protein KaiC.
Nat.Struct.Mol.Biol., 29, 2022
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7S66
 | | Extended conformation of nighttime state KaiC | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Circadian clock protein kinase KaiC, MAGNESIUM ION | | Authors: | Sandate, C.R, Swan, J.A, Partch, C.L, Lander, G.C. | | Deposit date: | 2021-09-13 | | Release date: | 2021-09-22 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Coupling of distant ATPase domains in the circadian clock protein KaiC.
Nat.Struct.Mol.Biol., 29, 2022
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6VRV
 | | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model | | Descriptor: | 4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Barberis, C.E, Batchelor, J.D, Liu, J. | | Deposit date: | 2020-02-10 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model.
Bioorg.Med.Chem.Lett., 30, 2020
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6VRU
 | | PIM-inhibitor complex 1 | | Descriptor: | 3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide, ACETATE ION, IMIDAZOLE, ... | | Authors: | Barberis, C.E, Batchelor, J.D, Mechin, I, Liu, J. | | Deposit date: | 2020-02-10 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model.
Bioorg.Med.Chem.Lett., 30, 2020
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3SX4
 | | Crystal structure of human dpp-iv in complex with sa-(+)-3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)- 2-methyl-5h-pyrrolo[3,4-b]pyridin-7(6h)-one | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one, ... | | Authors: | Klei, H.E. | | Deposit date: | 2011-07-14 | | Release date: | 2011-10-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site.
Bioorg.Med.Chem.Lett., 21, 2011
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6BF8
 | | Cryo-EM structure of human insulin degrading enzyme in complex with insulin | | Descriptor: | Insulin-degrading enzyme | | Authors: | Liang, W.G, Zhang, Z, Bailey, L.J, Kossiakoff, A.A, Tan, Y.Z, Wei, H, Carragher, B, Potter, S.C, Tang, W.J. | | Deposit date: | 2017-10-26 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Ensemble cryoEM elucidates the mechanism of insulin capture and degradation by human insulin degrading enzyme.
Elife, 7, 2018
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6B3Q
 | | Cryo-EM structure of human insulin degrading enzyme in complex with insulin | | Descriptor: | Insulin, Insulin-degrading enzyme | | Authors: | Liang, W.G, Zhang, Z, Bailey, L.J, Kossiakoff, A.A, Tan, Y.Z, Wei, H, Carragher, B, Potter, S.C, Tang, W.J. | | Deposit date: | 2017-09-22 | | Release date: | 2017-11-22 | | Last modified: | 2021-04-28 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Ensemble cryoEM elucidates the mechanism of insulin capture and degradation by human insulin degrading enzyme.
Elife, 7, 2018
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6BF6
 | | Cryo-EM structure of human insulin degrading enzyme | | Descriptor: | Insulin-degrading enzyme | | Authors: | Liang, W.G, Zhang, Z, Bailey, L.J, Kossiakoff, A.A, Tan, Y.Z, Wei, H, Carragher, B, Potter, S.C, Tang, W.J. | | Deposit date: | 2017-10-26 | | Release date: | 2018-02-07 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (6.5 Å) | | Cite: | Ensemble cryoEM elucidates the mechanism of insulin capture and degradation by human insulin degrading enzyme.
Elife, 7, 2018
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