6YO4
| Para-Carborane propyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Para-Carborane propyl-sulfonamide, ZINC ION | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-04-14 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme. Chemistry, 26, 2020
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6T9Z
| Nidocarborane inhibitor of Carbonic Anhydrase IX | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, Nidocarborane, ... | Authors: | Brynda, J, Rezacova, P, Kugler, M, Gruner, B. | Deposit date: | 2019-10-29 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Sulfonamido carboranes as highly selective inhibitors of cancer-specific carbonic anhydrase IX. Eur.J.Med.Chem., 200, 2020
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6YOD
| Structure of Lysozyme from SiN IMISX setup collected by rotation serial crystallography on crystals prelocated by 2D X-ray phase-contrast imaging | Descriptor: | 2-(2-ETHOXYETHOXY)ETHANOL, 2-(2-METHOXYETHOXY)ETHANOL, ACETIC ACID, ... | Authors: | Huang, C.-Y, Martiel, I, Villanueva-Perez, P, Panepucci, E, Caffrey, M, Wang, M. | Deposit date: | 2020-04-14 | Release date: | 2020-11-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Low-dose in situ prelocation of protein microcrystals by 2D X-ray phase-contrast imaging for serial crystallography. Iucrj, 7, 2020
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6TA2
| Human NAMPT in complex with nicotinic acid mononucleotide and phosphate | Descriptor: | CHLORIDE ION, GLYCEROL, NICOTINATE MONONUCLEOTIDE, ... | Authors: | Houry, D, Raasakka, A, Kursula, P, Ziegler, M. | Deposit date: | 2019-10-29 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Identification of structural determinants of NAMPT activity and substrate selectivity To Be Published
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6YOK
| Para-Carborane di-propyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Para-Carborane di-propyl-sulfonamide, ZINC ION | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-04-14 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme. Chemistry, 26, 2020
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4XNL
| X-ray structure of AlgE2 | Descriptor: | (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ... | Authors: | Ma, P, Huang, C.Y, Olieric, V, Diederichs, K, Wang, M, Caffrey, M. | Deposit date: | 2015-01-15 | Release date: | 2015-06-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | In meso in situ serial X-ray crystallography of soluble and membrane proteins. Acta Crystallogr.,Sect.D, 71, 2015
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8AEM
| Structure of Compound 13 bound to CK2alpha | Descriptor: | 2-(5-chloranyl-1H-indol-3-yl)ethanenitrile, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Brear, P, Fusco, C, Atkinson, E, Iegre, J, Francis-Newton, N, Venkotaraman, A, Spring, D, Hyvonen, M. | Deposit date: | 2022-07-13 | Release date: | 2023-03-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
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6YPA
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2MSD
| NMR data-driven model of GTPase KRas-GNP tethered to a lipid-bilayer nanodisc | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Apolipoprotein A-I, GTPase KRas, ... | Authors: | Mazhab-Jafari, M, Stathopoulos, P, Marshall, C, Ikura, M. | Deposit date: | 2014-07-29 | Release date: | 2015-06-03 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Oncogenic and RASopathy-associated K-RAS mutations relieve membrane-dependent occlusion of the effector-binding site. Proc.Natl.Acad.Sci.USA, 112, 2015
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5JEK
| Phosphorylated MAVS in complex with IRF-3 | Descriptor: | Interferon regulatory factor 3, MAVS peptide | Authors: | Zhao, B, Li, P. | Deposit date: | 2016-04-18 | Release date: | 2016-06-15 | Last modified: | 2016-06-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis for concerted recruitment and activation of IRF-3 by innate immune adaptor proteins. Proc.Natl.Acad.Sci.USA, 113, 2016
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5LM4
| Structure of the thermostalilized EAAT1 cryst-II mutant in complex with L-ASP and the allosteric inhibitor UCPH101 | Descriptor: | 2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile, ASPARTIC ACID, Excitatory amino acid transporter 1,Neutral amino acid transporter B(0),Excitatory amino acid transporter 1, ... | Authors: | Canul-Tec, J, Assal, R, Legrand, P, Reyes, N. | Deposit date: | 2016-07-29 | Release date: | 2017-04-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure and allosteric inhibition of excitatory amino acid transporter 1. Nature, 544, 2017
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5TQ6
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6YKC
| Metala-Carborane di-ethyl-sulfonamide (trans isomer) in complex with CA IX mimic | Descriptor: | CA IX mimic, Carbonic anhydrase 2, Metala-Carborane di-ethyl-sulfonamide, ... | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-04-06 | Release date: | 2020-09-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Cobalt Bis(dicarbollide) Alkylsulfonamides: Potent and Highly Selective Inhibitors of Tumor Specific Carbonic Anhydrase IX. Chempluschem, 86, 2021
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2UWH
| Cytochrome P450 BM3 mutant in complex with palmitic acid | Descriptor: | BIFUNCTIONAL P-450: NADPH-P450 REDUCTASE, PALMITIC ACID, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Huang, W.-C, Joyce, M.G, Westlake, A.C.G, Roberts, G.C.K, Moody, P.C.E. | Deposit date: | 2007-03-21 | Release date: | 2007-08-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Filling a Hole in Cytochrome P450 Bm3 Improves Substrate Binding and Catalytic Efficiency. J.Mol.Biol., 373, 2007
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1PXI
| HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-(2,5-Dichloro-thiophen-3-yl)-pyrimidin-2-ylamine | Descriptor: | 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE, Cell division protein kinase 2 | Authors: | Wu, S.Y, McNae, I, Kontopidis, G, McClue, S.J, McInnes, C, Stewart, K.J, Wang, S, Zheleva, D.I, Marriage, H, Lane, D.P, Taylor, P, Fischer, P.M, Walkinshaw, M.D. | Deposit date: | 2003-07-04 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop Structure, 11, 2003
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6YCC
| Structure the ananain protease from Ananas comosus covalently bound to the E64 inhibitor | Descriptor: | Ananain, GLYCEROL, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE, ... | Authors: | Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F. | Deposit date: | 2020-03-18 | Release date: | 2020-11-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity. Sci Rep, 10, 2020
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5X45
| Crystal structure of 2A protease from Human rhinovirus C15 | Descriptor: | ZINC ION, protease 2A | Authors: | Ling, H, Yang, P, Shaw, N, Sun, Y, Wang, X. | Deposit date: | 2017-02-10 | Release date: | 2018-02-21 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.602 Å) | Cite: | Structural view of the 2A protease from human rhinovirus C15. Acta Crystallogr.,Sect.F, 74, 2018
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7WUI
| Tethered peptide activation mechanism of adhesion GPCRs ADGRG2 and ADGRG4 | Descriptor: | Adhesion G-protein coupled receptor G2,mCherry, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Guo, S.C, He, Q.T, Xiao, P, Sun, J.P, Yu, X. | Deposit date: | 2022-02-08 | Release date: | 2022-04-27 | Last modified: | 2022-05-11 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Tethered peptide activation mechanism of the adhesion GPCRs ADGRG2 and ADGRG4. Nature, 604, 2022
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5XF8
| Cryo-EM structure of the Cdt1-MCM2-7 complex in AMPPNP state | Descriptor: | Cell division cycle protein CDT1, DNA replication licensing factor MCM2, DNA replication licensing factor MCM3, ... | Authors: | Zhai, Y, Cheng, E, Wu, H, Li, N, Yung, P.Y, Gao, N, Tye, B.K. | Deposit date: | 2017-04-09 | Release date: | 2017-05-03 | Method: | ELECTRON MICROSCOPY (7.1 Å) | Cite: | Open-ringed structure of the Cdt1-Mcm2-7 complex as a precursor of the MCM double hexamer Nat. Struct. Mol. Biol., 24, 2017
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5LQ0
| Crystal structure of Tyr24 phosphorylated Annexin A2 at 2.9 A resolution | Descriptor: | Annexin A2, CALCIUM ION | Authors: | Ecsedi, P, Gogl, G, Kiss, B, Nyitray, L. | Deposit date: | 2016-08-15 | Release date: | 2017-07-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Regulation of the Equilibrium between Closed and Open Conformations of Annexin A2 by N-Terminal Phosphorylation and S100A4-Binding. Structure, 25, 2017
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5TPC
| Binding domain of BoNT/A complexed with ganglioside | Descriptor: | Botulinum neurotoxin type A, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose | Authors: | Berntsson, R.P.-A, Svensson, L.M, Stenmark, P. | Deposit date: | 2016-10-20 | Release date: | 2017-01-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Glycans Confer Specificity to the Recognition of Ganglioside Receptors by Botulinum Neurotoxin A. J. Am. Chem. Soc., 139, 2017
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6YNH
| GAPDH purified from the supernatant of HEK293F cells: crystal form 4 of 4 | Descriptor: | 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, Glyceraldehyde-3-phosphate dehydrogenase | Authors: | Roversi, P, Lia, A. | Deposit date: | 2020-04-13 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.621 Å) | Cite: | Partial catalytic Cys oxidation of human GAPDH to Cys-sulfonic acid. Wellcome Open Res, 5, 2020
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7WUJ
| Tethered peptide activation mechanism of adhesion GPCRs ADGRG2 and ADGRG4 | Descriptor: | Adhesion G-protein coupled receptor G4,Uncharacterized protein, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Guo, S.C, Huang, S.M, He, Q.T, Xiao, P, Sun, J.P, Yu, X. | Deposit date: | 2022-02-08 | Release date: | 2022-04-27 | Last modified: | 2022-05-11 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Tethered peptide activation mechanism of the adhesion GPCRs ADGRG2 and ADGRG4. Nature, 604, 2022
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6YPJ
| Crystal Structure of CK2alpha with Compound 1 bound | Descriptor: | 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid, ACETATE ION, Casein kinase II subunit alpha | Authors: | Brear, P, Hyvonen, M. | Deposit date: | 2020-04-16 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha. J.Med.Chem., 63, 2020
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2UX8
| Crystal Structure of Sphingomonas elodea ATCC 31461 Glucose-1- phosphate uridylyltransferase in Complex with glucose-1-phosphate. | Descriptor: | 1-O-phosphono-alpha-D-glucopyranose, GLUCOSE-1-PHOSPHATE URIDYLYLTRANSFERASE | Authors: | Aragao, D, Fialho, A.M, Marques, A.R, Frazao, C, Sa-Correia, I, Mitchell, E.P. | Deposit date: | 2007-03-27 | Release date: | 2007-05-22 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | The Complex of Sphingomonas Elodea Atcc 31461 Glucose-1-Phosphate Uridylyltransferase with Glucose-1-Phosphate Reveals a Novel Quaternary Structure, Unique Among Nucleoside Diphosphate-Sugar Pyrophosphorylase Members. J.Bacteriol., 189, 2007
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