9B4G
 
 | | Structure of inhibitor-bound human PSS1 | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate, (7P)-7-[(4S)-4-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}-5-(2,2-difluoropropyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzoxazol-2(3H)-one, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, ... | | Authors: | Long, T, Li, X. | | Deposit date: | 2024-03-20 | | Release date: | 2024-09-04 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.87 Å) | | Cite: | Molecular insights into human phosphatidylserine synthase 1 reveal its inhibition promotes LDL uptake.
Cell, 187, 2024
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9GC6
 | | Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations | | Descriptor: | 1-[2-[5-fluoranyl-4-(2-fluorophenyl)pyridin-2-yl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one, Epidermal growth factor receptor | | Authors: | Hargreaves, D. | | Deposit date: | 2024-08-01 | | Release date: | 2025-02-12 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Highly Optimized CNS Penetrant Inhibitors of EGFR Exon20 Insertion Mutations.
J.Med.Chem., 68, 2025
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5NSP
 | | Crystal structure of TNKS2 in complex with OD334 | | Descriptor: | 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile, BICARBONATE ION, GLYCEROL, ... | | Authors: | Nkizinkiko, Y, Haikarainen, T, Lehtio, L. | | Deposit date: | 2017-04-26 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a Novel Series of Tankyrase Inhibitors by a Hybridization Approach.
J. Med. Chem., 60, 2017
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6SZE
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6LT7
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9GC4
 | | Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations | | Descriptor: | 1-[2-[3-(3-chloranyl-6-fluoranyl-pyridin-2-yl)oxyphenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one, Epidermal growth factor receptor | | Authors: | Hargreaves, D. | | Deposit date: | 2024-08-01 | | Release date: | 2025-02-12 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.415 Å) | | Cite: | Highly Optimized CNS Penetrant Inhibitors of EGFR Exon20 Insertion Mutations.
J.Med.Chem., 68, 2025
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7PQO
 | | Catalytic fragment of MASP-1 in complex with P1 site mutant ecotin | | Descriptor: | Ecotin, GLYCEROL, Mannan-binding lectin serine protease 1, ... | | Authors: | Harmat, V, Fodor, K, Heja, D. | | Deposit date: | 2021-09-17 | | Release date: | 2022-05-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.39 Å) | | Cite: | Synergy of protease-binding sites within the ecotin homodimer is crucial for inhibition of MASP enzymes and for blocking lectin pathway activation.
J.Biol.Chem., 298, 2022
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7MFF
 | | Dimeric (BRAF)2:(14-3-3)2 complex bound to SB590885 Inhibitor | | Descriptor: | (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN-4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME, 14-3-3 protein zeta/delta, Serine/threonine-protein kinase B-raf | | Authors: | Martinez Fiesco, J.A, Ping, Z, Durrant, D.E, Morrison, D.K. | | Deposit date: | 2021-04-09 | | Release date: | 2022-01-26 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.89 Å) | | Cite: | Structural insights into the BRAF monomer-to-dimer transition mediated by RAS binding.
Nat Commun, 13, 2022
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6YOA
 | | Lig v 1 structure and the inflammatory response to the Ole e 1 protein family | | Descriptor: | Major pollen allergen Lig v 1, NICKEL (II) ION | | Authors: | Robledo-Retana, T, Bradley-Clark, J, Croll, T, Rose, R, Stagg, A, Villalba, M, Pickersgill, R. | | Deposit date: | 2020-04-14 | | Release date: | 2020-05-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Lig v 1 structure and the inflammatory response to the Ole e 1 protein family.
Allergy, 75, 2020
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3MNQ
 | | Crystal structure of myosin-2 motor domain in complex with ADP-metavanadate and resveratrol | | Descriptor: | 1,2-ETHANEDIOL, ADP METAVANADATE, MAGNESIUM ION, ... | | Authors: | Schneider, J, Taft, M, Backhaus, A, Baruch, P, Fedorov, R, Manstein, D.J. | | Deposit date: | 2010-04-22 | | Release date: | 2011-04-27 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis of resveratrol regulation of myosin activity.
To be Published
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5MIM
 | | Xray structure of human furin bound with the 2,5-dideoxystreptamine derived small molecule inhibitor 1n | | Descriptor: | 1-[(1~{R},2~{R},4~{S},5~{S})-2,4-bis(4-carbamimidamidophenoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]guanidine, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Dahms, S.O, Guan-Sheng, J, Than, M.E. | | Deposit date: | 2016-11-28 | | Release date: | 2017-05-10 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Studies Revealed Active Site Distortions of Human Furin by a Small Molecule Inhibitor.
ACS Chem. Biol., 12, 2017
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9CX3
 | | Structure of SH3 domain of Src in complex with beta-arrestin 1 | | Descriptor: | Antibody fragment Fab30, heavy chain, light chain, ... | | Authors: | Pakharukova, N, Bansia, H, des Georges, A, Lefkowitz, R.J. | | Deposit date: | 2024-07-30 | | Release date: | 2024-11-13 | | Last modified: | 2024-11-27 | | Method: | ELECTRON MICROSCOPY (3.47 Å) | | Cite: | Beta-arrestin 1 mediated Src activation via Src SH3 domain revealed by cryo-electron microscopy.
Biorxiv, 2024
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8PAS
 | | Crystal structure of MAP4K1 with a SMOL inhibitor | | Descriptor: | 4-[2,6-bis(fluoranyl)-4-(3-morpholin-4-ylpropylcarbamoylamino)phenoxy]-~{N}-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Friberg, A. | | Deposit date: | 2023-06-08 | | Release date: | 2024-06-26 | | Last modified: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of BAY-405: An Azaindole-Based MAP4K1 Inhibitor for the Enhancement of T-Cell Immunity against Cancer.
J.Med.Chem., 67, 2024
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8PAU
 | | Crystal structure of MAP4K1 with a SMOL inhibitor | | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 1, [(5~{R})-2-[[3,5-bis(fluoranyl)-4-[[3-(trifluoromethyl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]amino]-5-fluoranyl-4,6-dihydro-1,3-oxazin-5-yl]methanol | | Authors: | Friberg, A. | | Deposit date: | 2023-06-08 | | Release date: | 2024-06-26 | | Last modified: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of BAY-405: An Azaindole-Based MAP4K1 Inhibitor for the Enhancement of T-Cell Immunity against Cancer.
J.Med.Chem., 67, 2024
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7MYI
 | | BACE-1 in complex with compound #6 | | Descriptor: | (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL | | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | | Deposit date: | 2021-05-21 | | Release date: | 2021-07-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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6OVZ
 | | Crystal structure of the New Delhi metallo-beta-lactamase-1 adduct with a lysine-targeted affinity label | | Descriptor: | Beta-lactamase, CALCIUM ION, ZINC ION, ... | | Authors: | Monzingo, A.F, Fast, W, Thomas, P.W. | | Deposit date: | 2019-05-08 | | Release date: | 2019-06-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.017 Å) | | Cite: | A Lysine-Targeted Affinity Label for Serine-beta-Lactamase Also Covalently Modifies New Delhi Metallo-beta-lactamase-1 (NDM-1).
Biochemistry, 58, 2019
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9GTY
 | | RIPK1 in complex with AZ"320 | | Descriptor: | (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione, 7-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]sulfonylphenyl]quinoline, DIMETHYL SULFOXIDE, ... | | Authors: | Petersen, J. | | Deposit date: | 2024-09-18 | | Release date: | 2025-07-16 | | Last modified: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.145 Å) | | Cite: | Discovery and Validation of a Novel Class of Necroptosis Inhibitors Targeting RIPK1.
Acs Chem.Biol., 20, 2025
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9BFE
 | | Tyrocidine synthetase modules 1 and 2 crosslinked in the condensation state, complex B | | Descriptor: | (7S,10aR)-1-methyl-4-{4-[(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,11-trioxo-2-oxa-7,10-diaza-1lambda~5~-phosphadodecan-12-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]carbamate, ADENOSINE MONOPHOSPHATE, Tyrocidine synthase 1, ... | | Authors: | Heberlig, G.W, Burkart, M.D. | | Deposit date: | 2024-04-17 | | Release date: | 2024-10-09 | | Last modified: | 2025-02-19 | | Method: | ELECTRON MICROSCOPY (3.23 Å) | | Cite: | Crosslinking intermodular condensation in non-ribosomal peptide biosynthesis.
Nature, 638, 2025
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9G6I
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6ILB
 | | Native crystal structure of fructuronate-tagaturonate epimerase UxaE from Cohnella laeviribosi | | Descriptor: | 1,2-ETHANEDIOL, Fructuronate-tagaturonate epimerase UxaE from Cohnella laeviribosi in complex with 1 glycerol, ZINC ION | | Authors: | Choi, M.Y, Kang, L.W, Ho, T.H, Nguyen, D.Q, Lee, I.H, Lee, J.H, Park, Y.S, Park, H.J. | | Deposit date: | 2018-10-17 | | Release date: | 2019-10-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.50541973 Å) | | Cite: | Crystal structure of fructuronate-tagaturonate epimerase UxaE from Cohnella laeviribosi
To be published
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8QP8
 | | Cryo-EM Structure of Pre-B Complex (core part) | | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, INOSITOL HEXAKISPHOSPHATE, Pre-mRNA-processing factor 6, ... | | Authors: | Zhang, Z, Kumar, V, Dybkov, O, Will, C.L, Zhong, J, Ludwig, S, Urlaub, H, Kastner, B, Stark, H, Luehrmann, R. | | Deposit date: | 2023-09-30 | | Release date: | 2024-05-22 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural insights into the cross-exon to cross-intron spliceosome switch.
Nature, 630, 2024
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9BFD
 | | Tyrocidine synthetase modules 1 and 2 crosslinked in the condensation state, complex A | | Descriptor: | (7S,10aR)-1-methyl-4-{4-[(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,11-trioxo-2-oxa-7,10-diaza-1lambda~5~-phosphadodecan-12-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]carbamate, 5'-O-[(R)-hydroxy{[(2S)-pyrrolidin-2-ylcarbonyl]oxy}phosphoryl]adenosine, Tyrocidine synthase 1, ... | | Authors: | Heberlig, G.W, Burkart, M.D. | | Deposit date: | 2024-04-17 | | Release date: | 2024-10-09 | | Last modified: | 2025-02-19 | | Method: | ELECTRON MICROSCOPY (2.97 Å) | | Cite: | Crosslinking intermodular condensation in non-ribosomal peptide biosynthesis.
Nature, 638, 2025
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6FD3
 | | Thiophosphorylated PAK3 kinase domain | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Sorrell, F.J, Wang, D, von Delft, F, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2017-12-21 | | Release date: | 2018-01-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Solution structures and biophysical analysis of full-length group A PAKs reveal they are monomeric and auto-inhibited incis.
Biochem.J., 476, 2019
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8BK0
 | | Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with LDN-211904 | | Descriptor: | 1,2-ETHANEDIOL, Ephrin type-A receptor 2, ~{N}-(2-chlorophenyl)-6-piperidin-4-yl-imidazo[1,2-a]pyridine-3-carboxamide | | Authors: | Zhubi, R, Gerninghaus, J, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-11-08 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with LDN-211904
To Be Published
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7SQM
 | | Discovery and Preclinical Pharmacology of INE963, A Potent and Fast-Acting Blood-Stage Antimalarial with a High Barrier to Resistance and Potential for Single-Dose Cure in Uncomplicated Malaria | | Descriptor: | 1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylpiperidin-4-amine, GLYCEROL, Serine/threonine-protein kinase haspin | | Authors: | Shu, W, Yokokawa, F. | | Deposit date: | 2021-11-05 | | Release date: | 2021-12-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Failure of artesunate-mefloquine combination therapy for uncompli-cated Plasmodium falciparum malaria in southern Cambodia.
Malar. J., 2009, 8, 10, 2009
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