7ZEH
 
 | | Human cytosolic 5' nucleotidase IIIB in complex with 3,4-diF-Bn7Guanine | | Descriptor: | 1,2-ETHANEDIOL, 7-methylguanosine phosphate-specific 5'-nucleotidase, D-ribulose, ... | | Authors: | Kubacka, D, Kozarski, M, Baranowski, M.R, Wojcik, R, Jemielity, J, Kowalska, J, Basquin, J. | | Deposit date: | 2022-03-31 | | Release date: | 2022-05-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism.
Pharmaceuticals, 15, 2022
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6X8J
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7MZ5
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5LEV
 | | Crystal structure of human UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase (DPAGT1) (V264G mutant) | | Descriptor: | UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, UNKNOWN LIGAND | | Authors: | Pike, A.C.W, Dong, Y.Y, Chu, A, Tessitore, A, Goubin, S, Dong, L, Mukhopadhyay, S, Mahajan, P, Chalk, R, Berridge, G, Wang, D, Kupinska, K, Belaya, K, Beeson, D, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-30 | | Release date: | 2016-12-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structures of DPAGT1 Explain Glycosylation Disease Mechanisms and Advance TB Antibiotic Design.
Cell, 175, 2018
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7MZ6
 | | Cryo-EM structure of minimal TRPV1 with 1 perturbed PI | | Descriptor: | (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate, (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate, SODIUM ION, ... | | Authors: | Zhang, K, Julius, D, Cheng, Y. | | Deposit date: | 2021-05-24 | | Release date: | 2021-09-22 | | Last modified: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (2.91 Å) | | Cite: | Structural snapshots of TRPV1 reveal mechanism of polymodal functionality.
Cell, 184, 2021
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6X8H
 | | Caspase-8 in complex with AOMK inhibitor, Ac-DW3-KE, forms tetrahedral adduct | | Descriptor: | Ac-DW3-KE, Caspase-8 | | Authors: | Solania, A, Xu, J.H, Wolan, D.W. | | Deposit date: | 2020-06-01 | | Release date: | 2021-06-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Caspase-8 in complex with AOMK inhibitor, Ac-DW3-KE, forms tetrahedral adduct
To Be Published
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7MZ9
 | | Cryo-EM structure of minimal TRPV1 with 1 partially bound RTX | | Descriptor: | (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate, SODIUM ION, Transient receptor potential cation channel subfamily V member 1, ... | | Authors: | Zhang, K, Julius, D, Cheng, Y. | | Deposit date: | 2021-05-24 | | Release date: | 2021-09-22 | | Last modified: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (3.18 Å) | | Cite: | Structural snapshots of TRPV1 reveal mechanism of polymodal functionality.
Cell, 184, 2021
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7MZB
 | | Cryo-EM structure of minimal TRPV1 with 3 bound RTX and 1 perturbed PI | | Descriptor: | (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate, SODIUM ION, Transient receptor potential cation channel subfamily V member 1, ... | | Authors: | Zhang, K, Julius, D, Cheng, Y. | | Deposit date: | 2021-05-24 | | Release date: | 2021-09-22 | | Last modified: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (3.72 Å) | | Cite: | Structural snapshots of TRPV1 reveal mechanism of polymodal functionality.
Cell, 184, 2021
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7MZC
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7MZE
 | | Cryo-EM structure of minimal TRPV1 with 2 bound RTX in opposite pockets | | Descriptor: | (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate, SODIUM ION, Transient receptor potential cation channel subfamily V member 1, ... | | Authors: | Zhang, K, Julius, D, Cheng, Y. | | Deposit date: | 2021-05-24 | | Release date: | 2021-09-22 | | Last modified: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (3.42 Å) | | Cite: | Structural snapshots of TRPV1 reveal mechanism of polymodal functionality.
Cell, 184, 2021
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7MZA
 | | Cryo-EM structure of minimal TRPV1 with 2 bound RTX in adjacent pockets | | Descriptor: | (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate, SODIUM ION, Transient receptor potential cation channel subfamily V member 1, ... | | Authors: | Zhang, K, Julius, D, Cheng, Y. | | Deposit date: | 2021-05-24 | | Release date: | 2021-09-22 | | Last modified: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (3.46 Å) | | Cite: | Structural snapshots of TRPV1 reveal mechanism of polymodal functionality.
Cell, 184, 2021
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8OTW
 | | Cryo-EM structure of Strongylocentrotus purpuratus SLC9C1 in presence of cAMP | | Descriptor: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Sperm-specific sodium proton exchanger | | Authors: | Yeo, H, Mehta, V, Gulati, A, Drew, D. | | Deposit date: | 2023-04-21 | | Release date: | 2023-11-01 | | Last modified: | 2023-11-22 | | Method: | ELECTRON MICROSCOPY (3.68 Å) | | Cite: | Structure and electromechanical coupling of a voltage-gated Na + /H + exchanger.
Nature, 623, 2023
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7MZ7
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7MZD
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7DLH
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6U49
 | | Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus | | Descriptor: | Alpha-hemolysin, SULFATE ION, fos-choline-14 | | Authors: | Liu, J, Kozhaya, L, Torres, V.J, Unutmaz, D, Lu, M. | | Deposit date: | 2019-08-23 | | Release date: | 2020-03-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure-based discovery of a small-molecule inhibitor of methicillin-resistantStaphylococcus aureusvirulence.
J.Biol.Chem., 295, 2020
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6UKS
 | | ATPgammaS bound mBcs1 | | Descriptor: | MAGNESIUM ION, Mitochondrial chaperone BCS1, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | | Authors: | Tang, W.K, Borgnia, M.J, Hsu, A.L, Xia, D. | | Deposit date: | 2019-10-05 | | Release date: | 2020-02-05 | | Last modified: | 2020-02-26 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structures of AAA protein translocase Bcs1 suggest translocation mechanism of a folded protein.
Nat.Struct.Mol.Biol., 27, 2020
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6U94
 | | Structure of RND efflux system, outer membrane lipoprotein, NodT family from Burkholderia mallei ATCC 23344 | | Descriptor: | GLYCEROL, RND efflux system, outer membrane lipoprotein, ... | | Authors: | Horanyi, P.S, Fox III, D, Abendroth, J, Lorimer, D, Edwards, T, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2019-09-06 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure of RND efflux system, outer membrane lipoprotein, NodT family from Burkholderia mallei ATCC 23344
To Be Published
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8CHD
 | | NtUGT1 in two conformations | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Glycosyltransferase, ... | | Authors: | Fredslund, F, Teze, D, Adams, P.D, Welner, D.H. | | Deposit date: | 2023-02-07 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | NtUGT1 in two conformations
To Be Published
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6EPO
 | | RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F3 | | Descriptor: | 3-(4-chlorophenyl)propan-1-amine, GLYCEROL, GTPase KRas, ... | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-10-12 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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8CLP
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5M39
 | | Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 1 | | Descriptor: | 6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine, Bromodomain-containing protein 4 | | Authors: | Kessler, D, Mayer, M, Engelhardt, H, Wolkerstorfer, B, Geist, L. | | Deposit date: | 2016-10-14 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design.
J. Med. Chem., 60, 2017
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8CPD
 | | Cryo-EM structure of CRaf dimer with 14:3:3 | | Descriptor: | 14-3-3 protein zeta isoform X1, RAF proto-oncogene serine/threonine-protein kinase | | Authors: | Dedden, D, Graedler, U, Schwarz, D, Thomsen, M, Leuthner, B, Schneider, E, Nitsche, J. | | Deposit date: | 2023-03-02 | | Release date: | 2024-02-21 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (3.46 Å) | | Cite: | Cryo-EM Structures of CRAF 2 /14-3-3 2 and CRAF 2 /14-3-3 2 /MEK1 2 Complexes.
J.Mol.Biol., 436, 2024
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6UDT
 | | X-ray co-crystal structure of compound 10 bound to human Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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5LO1
 | | HSP90 WITH indazole derivative | | Descriptor: | 1-[2-Amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazolin-6-yl]-cyclobutanecarboxylic acid ethylamide, Heat shock protein HSP 90-alpha | | Authors: | Graedler, U, Amaral, M, Schuetz, D. | | Deposit date: | 2016-08-08 | | Release date: | 2017-11-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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