6B3E
 
 | | Crystal structure of human CDK12/CyclinK in complex with an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol, Cyclin-K, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2017-09-21 | | Release date: | 2017-12-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Structure-Based Design of Selective Noncovalent CDK12 Inhibitors.
ChemMedChem, 13, 2018
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6JWA
 | | Crystal structure of CK2a1 with 5-iodotubercidin | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 1,2-ETHANEDIOL, Casein kinase II subunit alpha | | Authors: | Tsuyuguchi, M, Kinoshita, T. | | Deposit date: | 2019-04-19 | | Release date: | 2019-07-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.781 Å) | | Cite: | A promiscuous kinase inhibitor delineates the conspicuous structural features of protein kinase CK2a1.
Acta Crystallogr.,Sect.F, 75, 2019
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4O7A
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SB-409514 | | Descriptor: | 1,2-ETHANEDIOL, 3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophenyl)-1H-pyrrole-2,5-dione, Bromodomain-containing protein 4 | | Authors: | Ember, S.W, Zhu, J.-Y, Watts, C, Schonbrunn, E. | | Deposit date: | 2013-12-24 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
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5TUO
 | | Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with 5-amino-1,3,4-thiadiazole-2-sulfonamide inhibitor. | | Descriptor: | 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Alpha-carbonic anhydrase, CHLORIDE ION, ... | | Authors: | Modak, J.K, Roujeinikova, A. | | Deposit date: | 2016-11-06 | | Release date: | 2017-09-13 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
J. Med. Chem., 59, 2016
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6I9R
 | | Large subunit of the human mitochondrial ribosome in complex with Virginiamycin M and Quinupristin | | Descriptor: | 16S rRNA, 39S ribosomal protein L10, mitochondrial, ... | | Authors: | Modelska, A, Aibara, S, Amunts, A. | | Deposit date: | 2018-11-25 | | Release date: | 2020-07-08 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Inhibition of mitochondrial translation suppresses glioblastoma stem cell growth.
Cell Rep, 35, 2021
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4ZAW
 | | Structure of UbiX in complex with reduced prenylated FMN | | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, PHOSPHATE ION, Probable aromatic acid decarboxylase, ... | | Authors: | White, M.D, Leys, D. | | Deposit date: | 2015-04-14 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | UbiX is a flavin prenyltransferase required for bacterial ubiquinone biosynthesis.
Nature, 522, 2015
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6Q9S
 | | HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 14 AT 2.4A: Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 3-[[6-chloranyl-3-[3-[(1~{S})-1-(2,4-dichlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]carbonylamino]-4-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid, Protein Mdm4, ... | | Authors: | Kallen, J. | | Deposit date: | 2018-12-18 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
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2UY5
 | | ScCTS1_kinetin crystal structure | | Descriptor: | ENDOCHITINASE, N-(FURAN-2-YLMETHYL)-7H-PURIN-6-AMINE | | Authors: | Hurtado-Guerrero, R, van Aalten, D.M.F. | | Deposit date: | 2007-04-02 | | Release date: | 2007-04-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of Saccharomyces Cerevisiae Chitinase 1 and Screening-Based Discovery of Potent Inhibitors.
Chem.Biol., 14, 2007
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6KA6
 | | Crystal structure of plasmodium lysyl-tRNA synthetase in complex with a cladosporin derivative 1 | | Descriptor: | (3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one, GLYCEROL, LYSINE, ... | | Authors: | Zhou, J, Fang, P. | | Deposit date: | 2019-06-21 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.891 Å) | | Cite: | Atomic Resolution Analyses of Isocoumarin Derivatives for Inhibition of Lysyl-tRNA Synthetase.
Acs Chem.Biol., 15, 2020
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1GYX
 | | The Crystal Structure of YdcE, a 4-Oxalocrotonate Tautomerase Homologue from Escherichia coli, Confirms the Structural Basis for Oligomer Diversity | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BENZOIC ACID, HYPOTHETICAL PROTEIN YDCE | | Authors: | Almrud, J, Kern, A, Wang, S, Czerwinski, R, Johnson, W, Murzin, A, Hackert, M, Whitman, C. | | Deposit date: | 2002-04-30 | | Release date: | 2002-10-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | The Crystal Structure of Ydce, a 4-Oxalocrotonate Tautomerase Homologue from Escherichia Coli, Confirms the Structural Basis for Oligomer Diversity
Biochemistry, 41, 2002
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5DOM
 | | Crystal structure, maturation and flocculating properties of a 2S albumin from Moringa oleifera seeds | | Descriptor: | 1,2-ETHANEDIOL, 2S albumin, ACETATE ION | | Authors: | Ullah, A, Murakami, M.T, Arni, R.K. | | Deposit date: | 2015-09-11 | | Release date: | 2015-11-11 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Crystal structure of mature 2S albumin from Moringa oleifera seeds.
Biochem.Biophys.Res.Commun., 468, 2015
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6QLV
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1N1T
 | | Trypanosoma rangeli sialidase in complex with DANA at 1.6 A | | Descriptor: | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, SULFATE ION, Sialidase | | Authors: | Amaya, M.F, Buschiazzo, A, Nguyen, T, Alzari, P.M. | | Deposit date: | 2002-10-20 | | Release date: | 2003-01-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The high resolution structures of free and
inhibitor-bound Trypanosoma rangeli
sialidase and its comparison with T. cruzi
trans-sialidase
J.Mol.Biol., 325, 2003
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1UZV
 | | High affinity fucose binding of Pseudomonas aeruginosa lectin II: 1.0 A crystal structure of the complex | | Descriptor: | CALCIUM ION, PSEUDOMONAS AERUGINOSA LECTIN II, SULFATE ION, ... | | Authors: | Mitchell, E, Sabin, C.D, Snajdrova, L, Budova, M, Perret, S, Gautier, C, Gilboa-Garber, N, Koca, J, Wimmerova, M, Imberty, A. | | Deposit date: | 2004-03-17 | | Release date: | 2004-12-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | High Affinity Fucose Binding of Pseudomonas Aeruginosa Lectin Pa-Iil: 1.0 A Resolution Crystal Structure of the Complex Combined with Thermodynamics and Computational Chemistry Approaches.
Proteins, 58, 2005
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4JEY
 | | E198A mutant of N-acetylornithine aminotransferase from Salmonella typhimurium | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Acetylornithine/succinyldiaminopimelate aminotransferase, ... | | Authors: | Bisht, S, Bharath, S.R, Murthy, M.R.N. | | Deposit date: | 2013-02-27 | | Release date: | 2014-03-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Conformational transitions, ligand specificity and catalysis in N-acetylornithine aminotransferase: Implications on drug designing and rational enzyme engineering in omega aminotransferases
To be Published
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4OYS
 | | CRYSTAL STRUCTURE OF VPS34 IN COMPLEX WITH SAR405. | | Descriptor: | (8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one, Phosphatidylinositol 3-kinase catalytic subunit type 3, SULFATE ION | | Authors: | Mathieu, M, Marquette, J.p. | | Deposit date: | 2014-02-13 | | Release date: | 2014-10-22 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A highly potent and selective Vps34 inhibitor alters vesicle trafficking and autophagy.
Nat.Chem.Biol., 10, 2014
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5JU9
 | | Structure of a beta-1,4-mannanase, SsGH134, in complex with Man3. | | Descriptor: | CHLORIDE ION, beta-1,4-mannanase, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-alpha-D-mannopyranose | | Authors: | Jin, Y, Petricevic, M, Goddard-Borger, E.D, Williams, S.J, Davies, G.J. | | Deposit date: | 2016-05-10 | | Release date: | 2016-11-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | A beta-Mannanase with a Lysozyme-like Fold and a Novel Molecular Catalytic Mechanism.
ACS Cent Sci, 2, 2016
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3L91
 | | Structure of Pseudomonas aerugionsa PvdQ bound to octanoate | | Descriptor: | 1,2-ETHANEDIOL, Acyl-homoserine lactone acylase pvdQ subunit alpha, Acyl-homoserine lactone acylase pvdQ subunit beta, ... | | Authors: | Drake, E.J, Gulick, A.M. | | Deposit date: | 2010-01-04 | | Release date: | 2011-01-19 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structural characterization and high-throughput screening of inhibitors of PvdQ, an NTN hydrolase involved in pyoverdine synthesis.
Acs Chem.Biol., 6, 2011
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6Q1U
 | | Structure of plasmin and peptide complex | | Descriptor: | 1-methyl-1H-1,2,3-triazole, GLY-ARG-ALA-TYR-LYS-SER-LYS-PRO-PRO-ILE-ALA-PHE-PRO-ASP, Plasminogen | | Authors: | Wu, G, Law, R.H.P. | | Deposit date: | 2019-08-06 | | Release date: | 2020-04-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3467 Å) | | Cite: | Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides.
Angew.Chem.Int.Ed.Engl., 59, 2020
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5TUZ
 | | Structure of human GLP SET-domain (EHMT1) in complex with inhibitor MS0124 | | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-(morpholin-4-yl)quinazolin-4-amine, Histone-lysine N-methyltransferase EHMT1, ... | | Authors: | Babault, N, Xiong, Y, Liu, J, Jin, J. | | Deposit date: | 2016-11-07 | | Release date: | 2017-02-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase.
J. Med. Chem., 60, 2017
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6KID
 | | Crystal structure of human leucyl-tRNA synthetase, ATP-bound form | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, LEUCINE, Leucine--tRNA ligase, ... | | Authors: | Kim, S, Son, J, Kim, S, Hwang, K.Y. | | Deposit date: | 2019-07-18 | | Release date: | 2021-01-27 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Leucine-sensing mechanism of leucyl-tRNA synthetase 1 for mTORC1 activation.
Cell Rep, 35, 2021
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3F0H
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9DIA
 | | Cryo-EM structure of alpha5beta1 integrin in complex with NeoNectin candidate 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Werther, R, Nguyen, A, Estrada Alamo, K.A, Wang, X, Campbell, M.G. | | Deposit date: | 2024-09-05 | | Release date: | 2025-06-18 | | Last modified: | 2025-09-10 | | Method: | ELECTRON MICROSCOPY (2.97 Å) | | Cite: | De Novo Design of Integrin alpha 5 beta 1 Modulating Proteins to Enhance Biomaterial Properties.
Adv Mater, 37, 2025
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1N10
 | | Crystal Structure of Phl p 1, a Major Timothy Grass Pollen Allergen | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Pollen allergen Phl p 1 | | Authors: | Fedorov, A.A, Ball, T, Leistler, B, Valenta, R, Almo, S.C, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2002-10-16 | | Release date: | 2003-01-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | X-ray Crystal Structure of Phl p 1, a Major Timothy Grass Pollen Allergen
To be Published
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282D
 | | A CONTINOUS TRANSITION FROM A-DNA TO B-DNA IN THE 1:1 COMPLEX BETWEEN NOGALAMYCIN AND THE HEXAMER DCCCGGG | | Descriptor: | DNA (5'-D(*CP*CP*CP*GP*GP*G)-3'), NOGALAMYCIN | | Authors: | Cruse, W, Saludjian, P, Leroux, Y, Leger, Y, El Manouni, D, Prange, T. | | Deposit date: | 1996-08-26 | | Release date: | 1996-10-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A continuous transition from A-DNA to B-DNA in the 1:1 complex between nogalamycin and the hexamer dCCCGGG.
J.Biol.Chem., 271, 1996
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