4RDD
 
 | | Co-crystal structure of SHP2 in complex with a Cefsulodin derivative | | Descriptor: | 1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Zhang, Z.Y, Yu, Z.H, He, R, Zhang, R.Y. | | Deposit date: | 2014-09-18 | | Release date: | 2015-07-01 | | Last modified: | 2015-12-16 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Exploring the Existing Drug Space for Novel pTyr Mimetic and SHP2 Inhibitors.
ACS Med Chem Lett, 6, 2015
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8AVO
 | | Human leptin in complex with the human LEP-R ectodomain fused to a C-terminal trimeric isoleucine GCN4 zipper (open 3:3 model). | | Descriptor: | Leptin, Leptin receptor | | Authors: | Verstraete, K, Savvides, S.N, Verschueren, K.G, Tsirigotaki, A. | | Deposit date: | 2022-08-26 | | Release date: | 2023-04-05 | | Last modified: | 2023-04-26 | | Method: | ELECTRON MICROSCOPY (6.84 Å) | | Cite: | Mechanism of receptor assembly via the pleiotropic adipokine Leptin.
Nat.Struct.Mol.Biol., 30, 2023
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8AVF
 | | Human leptin in complex with the human LEP-R ectodomain fused to a C-terminal trimeric isoleucine GCN4 zipper (closed 3:3 model) | | Descriptor: | Leptin, Leptin receptor | | Authors: | Verstraete, K, Savvides, S.N, Verschueren, K.G, Tsirigotaki, A. | | Deposit date: | 2022-08-26 | | Release date: | 2023-04-05 | | Last modified: | 2023-04-26 | | Method: | ELECTRON MICROSCOPY (6.45 Å) | | Cite: | Mechanism of receptor assembly via the pleiotropic adipokine Leptin.
Nat.Struct.Mol.Biol., 30, 2023
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8AVE
 | | Human leptin in complex with the human LEP-R ectodomain fused to a C-terminal trimeric isoleucine GCN4 zipper (2:2 model) | | Descriptor: | Leptin, Leptin receptor | | Authors: | Verstraete, K, Savvides, S.N, Verschueren, K.G, Tsirigotaki, A. | | Deposit date: | 2022-08-26 | | Release date: | 2023-04-05 | | Last modified: | 2023-04-26 | | Method: | ELECTRON MICROSCOPY (5.62 Å) | | Cite: | Mechanism of receptor assembly via the pleiotropic adipokine Leptin.
Nat.Struct.Mol.Biol., 30, 2023
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6MYN
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to inhibitor R7 | | Descriptor: | (5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | Authors: | Harris, S.F, Smith, M, Barker, J. | | Deposit date: | 2018-11-01 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.744 Å) | | Cite: | Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1).
Acs Med.Chem.Lett., 10, 2019
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8IVG
 | | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | | Descriptor: | (3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Kelch-like ECH-associated protein 1, ... | | Authors: | Otake, K, Ubukata, M, Nagahashi, N, Ogawa, N, Hantani, Y, Hantani, R, Adachi, T, Nomura, A, Yamaguchi, K, Maekawa, M, Mamada, H, Motomura, T, Sato, M, Harada, K. | | Deposit date: | 2023-03-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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8J3S
 | | Complex structure of human cytomegalovirus protease and a macrocyclic peptide ligand | | Descriptor: | Assemblin, PHE-ILE-THR-GLY-HIS-TYR-TRP-VAL-ARG-PHE-LEU-PRO-CYS-GLY | | Authors: | Yoshida, S, Sako, Y, Nikaido, E, Ueda, T, Kozono, I, Ichihashi, Y, Nakahashi, A, Onishi, M, Yamatsu, Y, Kato, T, Nishikawa, J, Tachibana, Y. | | Deposit date: | 2023-04-18 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Peptide-to-Small Molecule: Discovery of Non-Covalent, Active-Site Inhibitors of beta-Herpesvirus Proteases.
Acs Med.Chem.Lett., 14, 2023
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8J3T
 | | Complex structure of human cytomegalovirus protease and a non-covalent small-molecule ligand | | Descriptor: | (4R)-1-[1-[(S)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-N-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide, Assemblin | | Authors: | Yoshida, S, Sako, Y, Nikaido, E, Ueda, T, Kozono, I, Ichihashi, Y, Nakahashi, A, Onishi, M, Yamatsu, Y, Kato, T, Nishikawa, J, Tachibana, Y. | | Deposit date: | 2023-04-18 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Peptide-to-Small Molecule: Discovery of Non-Covalent, Active-Site Inhibitors of beta-Herpesvirus Proteases.
Acs Med.Chem.Lett., 14, 2023
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5YJO
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5YP6
 | | RORgamma (263-509) complexed with SRC2 and Compound 6 | | Descriptor: | N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide, Nuclear receptor ROR-gamma, SRC2 | | Authors: | Gao, M, Cai, W. | | Deposit date: | 2017-11-01 | | Release date: | 2018-02-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | From ROR gamma t Agonist to Two Types of ROR gamma t Inverse Agonists
ACS Med Chem Lett, 9, 2018
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2YGH
 | | SAM-I riboswitch with a G2nA mutation in the Kink turn in complex with S-adenosylmethionine | | Descriptor: | POTASSIUM ION, S-ADENOSYLMETHIONINE, SAM-I RIBOSWITCH, ... | | Authors: | Schroeder, K, Daldrop, P, Lilley, D. | | Deposit date: | 2011-04-17 | | Release date: | 2011-09-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | RNA Tertiary Interactions in a Riboswitch Stabilize the Structure of a Kink Turn.
Structure, 19, 2011
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2YPS
 | | Crystal structure of the PX domain of human sorting nexin 3 | | Descriptor: | SORTING NEXIN-3 | | Authors: | Canning, P, Kiyani, W, Froese, D.S, Krojer, T, Strain-Damerell, C, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Yue, W.W. | | Deposit date: | 2012-10-31 | | Release date: | 2013-03-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of the Px Domain of Human Sorting Nexin 3
To be Published
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8JUB
 | | Crystal structure of glutaminase C in complex with compound 27 | | Descriptor: | 3-[2-oxidanylidene-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid, Glutaminase kidney isoform, mitochondrial | | Authors: | Wang, X, Hanyu, S, Tingting, D. | | Deposit date: | 2023-06-26 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Targeting the Subpocket Enables the Discovery of Thiadiazole-Pyridazine Derivatives as Glutaminase C Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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8JUE
 | | Crystal structure of glutaminase C in complex with compound 11 | | Descriptor: | 2-(3-phenoxyphenyl)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial | | Authors: | Wang, X, Hanyu, S, Tingting, D. | | Deposit date: | 2023-06-26 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Targeting the Subpocket Enables the Discovery of Thiadiazole-Pyridazine Derivatives as Glutaminase C Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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5YP5
 | | Crystal structure of RORgamma complexed with SRC2 and compound 5d | | Descriptor: | 2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide, Nuclear receptor ROR-gamma, SRC2-2 peptide | | Authors: | Gao, M, Cai, W, Chunwa, C. | | Deposit date: | 2017-11-01 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | From ROR gamma t Agonist to Two Types of ROR gamma t Inverse Agonists
ACS Med Chem Lett, 9, 2018
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8OKB
 | | SARS-CoV2 NSP5 in complex with a peptidomimetic ligand | | Descriptor: | 3C-like proteinase nsp5, methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate | | Authors: | Calderone, V. | | Deposit date: | 2023-03-28 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Development of a GC-376 Based Peptidomimetic PROTAC as a Degrader of 3-Chymotrypsin-like Protease of SARS-CoV-2.
Acs Med.Chem.Lett., 15, 2024
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8OKC
 | | SARS-CoV2 NSP5 in complex with a GC-376 based peptidomimetic PROTAC | | Descriptor: | (phenylmethyl) ~{N}-[(2~{R})-1-[[(~{Z},2~{S})-5-[4-[[1-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1,3-bis(oxidanylidene)isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase nsp5 | | Authors: | Calderone, V. | | Deposit date: | 2023-03-28 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of a GC-376 Based Peptidomimetic PROTAC as a Degrader of 3-Chymotrypsin-like Protease of SARS-CoV-2.
Acs Med.Chem.Lett., 15, 2024
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5Z1S
 | | Crystal Structure Analysis of the BRD4(1) | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide, Bromodomain-containing protein 4, ... | | Authors: | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | | Deposit date: | 2017-12-28 | | Release date: | 2019-01-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Acs Med.Chem.Lett., 9, 2018
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8PD4
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5ZXI
 | | Co-crystal structure of an Inhibitor in complex with human PPARdelta LBD | | Descriptor: | 6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid, Peroxisome proliferator-activated receptor delta | | Authors: | Rani, S.T, Laxminarasimhan, A, Senaiar, R.S, Krishnamurthy, N. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-03 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Selective PPAR delta Modulators Improve Mitochondrial Function: Potential Treatment for Duchenne Muscular Dystrophy (DMD).
ACS Med Chem Lett, 9, 2018
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2Z41
 | | Crystal Structure Analysis of the Ski2-type RNA helicase | | Descriptor: | MAGNESIUM ION, putative ski2-type helicase | | Authors: | Nakashima, T, Zhang, X, Kakuta, Y, Yao, M, Tanaka, I, Kimura, M. | | Deposit date: | 2007-06-12 | | Release date: | 2008-04-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.51 Å) | | Cite: | Crystal structure of an archaeal Ski2p-like protein from Pyrococcus horikoshii OT3
Protein Sci., 17, 2008
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5XCO
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6A7E
 | | Human dihydrofolate reductase complexed with NADPH and BT2 | | Descriptor: | 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Vanichtanankul, J, Tarnchompoo, B, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | | Deposit date: | 2018-07-02 | | Release date: | 2019-04-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
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6A2N
 | | Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT2, NADPH, and dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | | Deposit date: | 2018-06-12 | | Release date: | 2019-04-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
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6A7C
 | | Human dihydrofolate reductase complexed with NADPH and BT1 | | Descriptor: | 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Vanichtanankul, J, Tarnchompoo, B, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | | Deposit date: | 2018-07-02 | | Release date: | 2019-04-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
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