5IJ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ij1 by Molmil](/molmil-images/mine/5ij1) | SrpA adhesin in complex with sialyllactose | Descriptor: | ACETATE ION, CALCIUM ION, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, ... | Authors: | Iverson, T.M. | Deposit date: | 2016-03-01 | Release date: | 2017-02-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structures of the Streptococcus sanguinis SrpA Binding Region with Human Sialoglycans Suggest Features of the Physiological Ligand. Biochemistry, 2016
|
|
7AP2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ap2 by Molmil](/molmil-images/mine/7ap2) | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound LeuS7HMDDA | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | Deposit date: | 2020-10-15 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Synthesis and Biological Evaluation of 1,3-Dideazapurine-Like 7-Amino-5-Hydroxymethyl-Benzimidazole Ribonucleoside Analogues as Aminoacyl-tRNA Synthetase Inhibitors. Molecules, 25, 2020
|
|
6ENN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6enn by Molmil](/molmil-images/mine/6enn) | Tryptophan Repressor TrpR from E.coli variant T44L T81M N87G S88Y with Indole-3-acetic acid as ligand | Descriptor: | 1H-INDOL-3-YLACETIC ACID, Trp operon repressor | Authors: | Stiel, A.C, Shanmugaratnam, S, Herud-Sikimic, O, Juergens, G, Hocker, B. | Deposit date: | 2017-10-05 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | A biosensor for the direct visualization of auxin Nature, 2021
|
|
4X3T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4x3t by Molmil](/molmil-images/mine/4x3t) | Crystal structure of chromobox homolog 7 (CBX7) chromodomain with MS37452 | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone, Chromobox protein homolog 7, ... | Authors: | Ren, C, Jakoncic, J, Zhou, M.M. | Deposit date: | 2014-12-01 | Release date: | 2015-03-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Small-Molecule Modulators of Methyl-Lysine Binding for the CBX7 Chromodomain. Chem.Biol., 22, 2015
|
|
6S53
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s53 by Molmil](/molmil-images/mine/6s53) | Crystal structure of TRIM21 RING domain in complex with an isopeptide-linked Ube2N~ubiquitin conjugate | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, E3 ubiquitin-protein ligase TRIM21, Polyubiquitin-C, ... | Authors: | Kiss, L, Boland, A, Neuhaus, D, James, L.C. | Deposit date: | 2019-06-30 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A tri-ionic anchor mechanism drives Ube2N-specific recruitment and K63-chain ubiquitination in TRIM ligases. Nat Commun, 10, 2019
|
|
6AMA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ama by Molmil](/molmil-images/mine/6ama) | |
7PG9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pg9 by Molmil](/molmil-images/mine/7pg9) | human 20S proteasome | Descriptor: | Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... | Authors: | Xu, C, Cong, Y. | Deposit date: | 2021-08-13 | Release date: | 2021-10-20 | Last modified: | 2021-11-17 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | The 20S as a stand-alone proteasome in cells can degrade the ubiquitin tag. Nat Commun, 12, 2021
|
|
4X5X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4x5x by Molmil](/molmil-images/mine/4x5x) | |
6S4R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s4r by Molmil](/molmil-images/mine/6s4r) | The crystal structure of glycogen phosphorylase in complex with 11 | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | Authors: | Kyriakis, E, Papaioannou, O.S.E, Solovou, T.G.A, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2019-06-28 | Release date: | 2020-02-19 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design. Bioorg.Med.Chem., 28, 2020
|
|
5IIY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5iiy by Molmil](/molmil-images/mine/5iiy) | SrpA adhesin in complex with the Neu5Ac-galactoside disaccharide | Descriptor: | ACETATE ION, CALCIUM ION, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose, ... | Authors: | Iverson, T.M. | Deposit date: | 2016-03-01 | Release date: | 2017-02-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.888 Å) | Cite: | Structures of the Streptococcus sanguinis SrpA Binding Region with Human Sialoglycans Suggest Features of the Physiological Ligand. Biochemistry, 2016
|
|
8TU6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tu6 by Molmil](/molmil-images/mine/8tu6) | CryoEM structure of PI3Kalpha | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Valverde, R, Shi, H, Holliday, M. | Deposit date: | 2023-08-15 | Release date: | 2023-11-15 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.12 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
2M0Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2m0q by Molmil](/molmil-images/mine/2m0q) | Solution NMR analysis of intact KCNE2 in detergent micelles demonstrate a straight transmembrane helix | Descriptor: | Potassium voltage-gated channel subfamily E member 2 | Authors: | Lai, C, Li, P, Chen, L, Zhang, L, Wu, F, Tian, C. | Deposit date: | 2012-11-01 | Release date: | 2014-04-30 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Differential modulations of KCNQ1 by auxiliary proteins KCNE1 and KCNE2. Sci Rep, 4, 2014
|
|
7AP3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ap3 by Molmil](/molmil-images/mine/7ap3) | Crystal structure of E. coli tyrosyl-tRNA synthetase in complex with TyrS7HMDDA | Descriptor: | SODIUM ION, Tyrosine--tRNA ligase, [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate | Authors: | De Graef, S, Pang, L, Strelkov, S.V, Weeks, S.D. | Deposit date: | 2020-10-15 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis and Biological Evaluation of 1,3-Dideazapurine-Like 7-Amino-5-Hydroxymethyl-Benzimidazole Ribonucleoside Analogues as Aminoacyl-tRNA Synthetase Inhibitors. Molecules, 25, 2020
|
|
8TSB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tsb by Molmil](/molmil-images/mine/8tsb) | Human PI3K p85alpha/p110alpha bound to compound 2 | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.53 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
8TSA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tsa by Molmil](/molmil-images/mine/8tsa) | Human PI3K p85alpha/p110alpha H1047R bound to compound 2 | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J, Valverde, R. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
8CFQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cfq by Molmil](/molmil-images/mine/8cfq) | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment F11 | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, ADENINE, Adenosylhomocysteinase, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry F11 To be published
|
|
8TS8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ts8 by Molmil](/molmil-images/mine/8ts8) | p85alpha/p110alpha heterodimer H1047R mutant | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
8CFI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cfi by Molmil](/molmil-images/mine/8cfi) | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment D07 | Descriptor: | 2-fluoranyl-~{N}-(furan-2-ylmethyl)benzenesulfonamide, ADENINE, Adenosylhomocysteinase, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry D07 To be published
|
|
8TSD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tsd by Molmil](/molmil-images/mine/8tsd) | Human PI3K p85alpha/p110alpha bound to RLY-2608 | Descriptor: | N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
5I41
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5i41 by Molmil](/molmil-images/mine/5i41) | Structure of the apo RacA DNA binding domain | Descriptor: | Chromosome-anchoring protein RacA | Authors: | schumacher, M.A. | Deposit date: | 2016-02-11 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular insights into DNA binding and anchoring by the Bacillus subtilis sporulation kinetochore-like RacA protein. Nucleic Acids Res., 44, 2016
|
|
8TS7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ts7 by Molmil](/molmil-images/mine/8ts7) | Human PI3K p85alpha/p110alpha | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
6SCD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6scd by Molmil](/molmil-images/mine/6scd) | Polyester hydrolase PE-H Y250S mutant of Pseudomonas aestusnigri | Descriptor: | ACETATE ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Bollinger, A, Thies, S, Kobus, S, Hoeppner, A, Smits, S.H.J, Jaeger, K.-E. | Deposit date: | 2019-07-24 | Release date: | 2020-02-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | A Novel Polyester Hydrolase From the Marine BacteriumPseudomonas aestusnigri -Structural and Functional Insights. Front Microbiol, 11, 2020
|
|
7PZ9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pz9 by Molmil](/molmil-images/mine/7pz9) | HBc-F97L premature secretion phenotype | Descriptor: | Capsid protein | Authors: | Makbul, C, Boettcher, B. | Deposit date: | 2021-10-11 | Release date: | 2021-12-08 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Binding of a Pocket Factor to Hepatitis B Virus Capsids Changes the Rotamer Conformation of Phenylalanine 97. Viruses, 13, 2021
|
|
8TS9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ts9 by Molmil](/molmil-images/mine/8ts9) | Human PI3K p85alpha/p110alpha H1047R bound to compound 1 | Descriptor: | 5-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | Deposit date: | 2023-08-11 | Release date: | 2023-11-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
6YKQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ykq by Molmil](/molmil-images/mine/6ykq) | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11c | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | Authors: | Pang, L, Strelkov, S.V, Weeks, S.D. | Deposit date: | 2020-04-06 | Release date: | 2020-12-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors. Eur.J.Med.Chem., 211, 2021
|
|