5TTS
| Jak3 with covalent inhibitor 4 | Descriptor: | 1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-11-04 | Release date: | 2017-02-22 | Last modified: | 2017-03-22 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans. J. Med. Chem., 60, 2017
|
|
3MI0
| Crystal Structure of Mycobacterium Tuberculosis Proteasome at 2.2 A | Descriptor: | (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde, DIMETHYLFORMAMIDE, Proteasome subunit alpha, ... | Authors: | Li, D, Li, H. | Deposit date: | 2010-04-09 | Release date: | 2010-06-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for the assembly and gate closure mechanisms of the Mycobacterium tuberculosis 20S proteasome. Embo J., 2010
|
|
6W8A
| K2P2.1 (TREK-1):ML335 complex, 10 mM K+ | Descriptor: | CADMIUM ION, DODECANE, HEXADECANE, ... | Authors: | Lolicato, M, Minor, D.L. | Deposit date: | 2020-03-20 | Release date: | 2021-01-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.002 Å) | Cite: | K 2P channel C-type gating involves asymmetric selectivity filter order-disorder transitions. Sci Adv, 6, 2020
|
|
6W8F
| K2P2.1 (TREK-1):ML335 complex, 0 mM K+ | Descriptor: | CADMIUM ION, DODECANE, HEXADECANE, ... | Authors: | Lolicato, M, Minor, D.L. | Deposit date: | 2020-03-20 | Release date: | 2021-01-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | K 2P channel C-type gating involves asymmetric selectivity filter order-disorder transitions. Sci Adv, 6, 2020
|
|
5S4W
| Tubulin-Z1416571195-complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[(cyclopent-3-en-1-yl)amino]pyridine-4-carboxamide, CALCIUM ION, ... | Authors: | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | Deposit date: | 2020-11-08 | Release date: | 2021-06-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Comprehensive Analysis of Binding Sites in Tubulin. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
7PNK
| Unstacked compact Dunaliella PSII | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ... | Authors: | Caspy, I, Fadeeva, M, Mazor, Y, Nelson, N. | Deposit date: | 2021-09-07 | Release date: | 2022-08-17 | Last modified: | 2023-03-01 | Method: | ELECTRON MICROSCOPY (3.61 Å) | Cite: | Structure of Dunaliella Photosystem II reveals conformational flexibility of stacked and unstacked supercomplexes. Elife, 12, 2023
|
|
6W7V
| Structure of rabbit actin in complex with truncated analog of Mycalolide B | Descriptor: | (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate, 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Allingham, J.S, Deng, X, Trofimova, D. | Deposit date: | 2020-03-19 | Release date: | 2020-10-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Truncated Actin-Targeting Macrolide Derivative Blocks Cancer Cell Motility and Invasion of Extracellular Matrix. J.Am.Chem.Soc., 143, 2021
|
|
3NJ9
| Crystal structure of carbonic anhydrase II in complex with a Nir inhibitor | Descriptor: | 3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide, Carbonic anhydrase 2, MERCURY (II) ION, ... | Authors: | Temperini, C, Cecchi, A. | Deposit date: | 2010-06-17 | Release date: | 2011-06-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of carbonic anhydrase II in complex with a Nir inhibitor To be Published
|
|
6VYN
| N-terminal domain of mouse surfactant protein B with bound lipid, wild type | Descriptor: | (7Z,19R,22R)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphapentacos-7-en-19-yl (9Z)-octadec-9-enoate, Pulmonary surfactant-associated protein B | Authors: | Rapoport, T.A, Bodnar, N.O. | Deposit date: | 2020-02-27 | Release date: | 2020-11-25 | Last modified: | 2021-01-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mechanism of Lamellar Body Formation by Lung Surfactant Protein B. Mol.Cell, 81, 2021
|
|
5U98
| The crystal structure of a self-peptide complexed to Abacavir and HLA-B*57:01 | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-57 alpha chain, ... | Authors: | Ostrov, D.A, Bracey, A.W, Pompeu, Y.A, Jakoncic, J, Buus, S, Buus, A.S, Schutte, R.J. | Deposit date: | 2016-12-15 | Release date: | 2017-07-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Elements Recognized by Abacavir-Induced T Cells. Int J Mol Sci, 18, 2017
|
|
7Q85
| Crystal structure of human STING in complex with MD1193 | Descriptor: | 9-[(1R,6R,8R,13E,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,16-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadec-13-en-8-yl]purin-6-amine, Stimulator of interferon genes protein | Authors: | Smola, M, Klima, M, Boura, E. | Deposit date: | 2021-11-10 | Release date: | 2022-10-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.359 Å) | Cite: | Vinylphosphonate-based cyclic dinucleotides enhance STING-mediated cancer immunotherapy. Eur.J.Med.Chem., 259, 2023
|
|
7QKS
| |
7QKR
| Cryo-EM structure of ABC transporter STE6-2p from Pichia pastoris with Verapamil at 3.2 A resolution | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, Dexverapamil, MAGNESIUM ION, ... | Authors: | Schleker, E.S.M, Reinhart, C. | Deposit date: | 2021-12-18 | Release date: | 2022-10-26 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural and functional investigation of ABC transporter STE6-2p from Pichia pastoris reveals unexpected interaction with sterol molecules. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
3NJ4
| Fluoro-neplanocin A in Human S-Adenosylhomocysteine Hydrolase | Descriptor: | (4S,5S)-4-(6-amino-9H-purin-9-yl)-3-fluoro-5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one, Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Jeong, L.S, Lee, K.M, Hwang, K.Y, Choi, S, Heo, Y.S. | Deposit date: | 2010-06-17 | Release date: | 2011-05-04 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | X-ray crystal structure and binding mode analysis of human S-adenosylhomocysteine hydrolase complexed with novel mechanism-based inhibitors, haloneplanocin A analogues. J.Med.Chem., 54, 2011
|
|
6VNM
| JAK2 JH1 in complex with SY5-103 | Descriptor: | 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
|
|
6VZD
| N-terminal domain of mouse surfactant protein B (K46E/R51E mutant) with bound lipid | Descriptor: | (7Z,19R,22R)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphapentacos-7-en-19-yl (9Z)-octadec-9-enoate, Pulmonary surfactant-associated protein B | Authors: | Rapoport, T.A, Bodnar, N.O. | Deposit date: | 2020-02-28 | Release date: | 2020-11-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Mechanism of Lamellar Body Formation by Lung Surfactant Protein B. Mol.Cell, 81, 2021
|
|
6VIB
| Observing a ring-cleaving dioxygenase in action through a crystalline lens - enol tautomers of ACMS bidentately bound structure | Descriptor: | (2Z,3Z)-2-[(2Z)-3-hydroxyprop-2-en-1-ylidene]-3-iminobutanedioic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-hydroxyanthranilate 3,4-dioxygenase, ... | Authors: | Wang, Y, Liu, F, Yang, Y, Liu, A. | Deposit date: | 2020-01-12 | Release date: | 2020-07-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Observing 3-hydroxyanthranilate-3,4-dioxygenase in action through a crystalline lens. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
6UZ0
| Cardiac sodium channel with flecainide | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Jiang, D, Shi, H, Tonggu, L, Lenaeus, M.J, Zheng, N, Catterall, W.A. | Deposit date: | 2019-11-14 | Release date: | 2020-01-01 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.24 Å) | Cite: | Structure of the Cardiac Sodium Channel. Cell, 180, 2020
|
|
3O9K
| Influenza NA in complex with compound 6 | Descriptor: | 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid, Neuraminidase | Authors: | Russell, R.J, Kerry, P.S. | Deposit date: | 2010-08-04 | Release date: | 2010-12-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4945 Å) | Cite: | Novel sialic acid derivatives lock open the 150-loop of an influenza A virus group-1 sialidase. Nat Commun, 1, 2010
|
|
5URS
| Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with IMP and the inhibitor P178 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Kim, Y, Maltseva, N, Makowska-Grzyska, M, Gu, M, Gollapalli, D, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-02-12 | Release date: | 2017-03-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.388 Å) | Cite: | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from
Bacillus anthracis in the complex with IMP and the inhibitor P178 To Be Published
|
|
5UWX
| Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P176 | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETIC ACID, ... | Authors: | Maltseva, N, Kim, Y, Mulligan, R, Makowska-Grzyska, M, Gu, M, Gollapalli, D.R, Hedstrom, L, Joachimiak, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-02-21 | Release date: | 2017-03-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from
Clostridium perfringens
Complexed with IMP and P176 To Be Published
|
|
5UXE
| Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P178 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, FORMIC ACID, INOSINIC ACID, ... | Authors: | Maltseva, N, Kim, Y, Mulligan, R, Makowska-Grzyska, M, Gu, M, Gollapalli, D.R, Hedstrom, L, Joachimiak, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-02-22 | Release date: | 2017-03-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from
Clostridium perfringens
Complexed with IMP and P178 To Be Published
|
|
3O9J
| Influenza NA in complex with compound 5 | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 5-acetamido-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-D-glycero-D-galacto-non-2-enonic acid, CALCIUM ION, ... | Authors: | Russell, R.J, Kerry, P.S. | Deposit date: | 2010-08-04 | Release date: | 2010-12-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.0002 Å) | Cite: | Novel sialic acid derivatives lock open the 150-loop of an influenza A virus group-1 sialidase. Nat Commun, 1, 2010
|
|
5V5Y
| CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH MK1775 | Descriptor: | 1,2-ETHANEDIOL, 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, DIMETHYL SULFOXIDE, ... | Authors: | ZHU, J.-Y, SCHONBRUNN, E. | Deposit date: | 2017-03-15 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
|
|
6VCH
| Crystal structure of Nitrosotalea devanaterra carotenoid cleavage dioxygenase in complex with 3-hydroxy-beta-apo-14'-carotenal | Descriptor: | (2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal, CHLORIDE ION, COBALT (II) ION, ... | Authors: | Daruwalla, A, Shi, W, Kiser, P.D. | Deposit date: | 2019-12-20 | Release date: | 2020-07-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural basis for carotenoid cleavage by an archaeal carotenoid dioxygenase. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|