5H4R
 
 | | the complex of Glycoside Hydrolase 5 Lichenase from Caldicellulosiruptor sp. F32 E188Q mutant and cellotetraose | | Descriptor: | Beta-1,3-1,4-glucanase, GLYCEROL, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Dong, S, Zhou, H, Liu, X, Wang, X, Feng, Y. | | Deposit date: | 2016-11-02 | | Release date: | 2017-09-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.70310438 Å) | | Cite: | Structural insights into the substrate specificity of a glycoside hydrolase family 5 lichenase from Caldicellulosiruptor sp. F32
Biochem. J., 474, 2017
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1PWD
 | | Covalent acyl enzyme complex of the Streptomyces R61 DD-peptidase with cephalosporin C | | Descriptor: | (2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, D-alanyl-D-alanine carboxypeptidase precursor | | Authors: | Silvaggi, N.R, Josephine, H.R, Pratt, R.F, Kelly, J.A. | | Deposit date: | 2003-07-01 | | Release date: | 2004-07-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structures of complexes between the R61 DD-peptidase and peptidoglycan-mimetic beta-lactams: a non-covalent complex with a "perfect penicillin"
J.Mol.Biol., 345, 2005
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4JU8
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3KYD
 | | Human SUMO E1~SUMO1-AMP tetrahedral intermediate mimic | | Descriptor: | 1,2-ETHANEDIOL, 5'-{[(3-aminopropyl)sulfonyl]amino}-5'-deoxyadenosine, SUMO-activating enzyme subunit 1, ... | | Authors: | Lima, C.D. | | Deposit date: | 2009-12-05 | | Release date: | 2010-02-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Active site remodelling accompanies thioester bond formation in the SUMO E1.
Nature, 463, 2010
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4N1Z
 | | Crystal Structure of Human Farnesyl Diphosphate Synthase in Complex with BPH-1222 | | Descriptor: | Farnesyl pyrophosphate synthase, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Liu, Y.L, Xia, Y, Zhang, Y, Verma, I, Oldfield, E. | | Deposit date: | 2013-10-04 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | A combination therapy for KRAS-driven lung adenocarcinomas using lipophilic bisphosphonates and rapamycin.
Sci Transl Med, 6, 2014
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1SFX
 | | X-ray crystal structure of putative HTH transcription regulator from Archaeoglobus fulgidus | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Conserved hypothetical protein AF2008 | | Authors: | Osipiuk, J, Skarina, T, Savchenko, A, Edwards, A, Cymborowski, M, Minor, W, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2004-02-20 | | Release date: | 2004-08-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | X-ray crystal structure of putative HTH transcription regulator from Archaeoglobus fulgidus
To be Published
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3L12
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7VDR
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 13 | | Descriptor: | (1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol, 1,2-ETHANEDIOL, Cyclin-dependent kinase 5 activator 1, ... | | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | Deposit date: | 2021-09-07 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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1FWN
 | | AQUIFEX AEOLICUS KDO8P SYNTHASE IN COMPLEX WITH PEP | | Descriptor: | 2-DEHYDRO-3-DEOXYPHOSPHOOCTONATE ALDOLASE, PHOSPHATE ION, PHOSPHOENOLPYRUVATE | | Authors: | Duewel, H.S, Radaev, S, Wang, J, Woodard, R.W, Gatti, D.L. | | Deposit date: | 2000-09-23 | | Release date: | 2001-04-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Substrate and metal complexes of 3-deoxy-D-manno-octulosonate-8-phosphate synthase from Aquifex aeolicus at 1.9-A resolution. Implications for the condensation mechanism.
J.Biol.Chem., 276, 2001
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4J5K
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7K3N
 | | Crystal Structure of NSP1 from SARS-CoV-2 | | Descriptor: | Host translation inhibitor nsp1 | | Authors: | Semper, C, Watanabe, N, Chang, C, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-09-11 | | Release date: | 2020-09-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural characterization of nonstructural protein 1 from SARS-CoV-2.
Iscience, 24, 2021
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2HPE
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3A7Y
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7X8S
 | | Cryo-EM structure of the WB4-24-bound hGLP-1R-Gs complex | | Descriptor: | 2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-(2-methylpropanoylamino)phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid, Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Cong, Z.T, Zhou, Q.T, Li, Y, Chen, L.N, Zhang, Z.C, Liang, A.Y, Liu, Q, Wu, X.Y, Dai, A.T, Xia, T, Wu, W, Zhang, Y, Yang, D.H, Wang, M.W. | | Deposit date: | 2022-03-14 | | Release date: | 2022-06-29 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | Structural basis of peptidomimetic agonism revealed by small- molecule GLP-1R agonists Boc5 and WB4-24.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5DLX
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxamide | | Descriptor: | Bromodomain-containing protein 4, N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide | | Authors: | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | | Deposit date: | 2015-09-07 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Protein-Protein Interaction Inhibition (2P2I)-Oriented Chemical Library Accelerates Hit Discovery.
Acs Chem.Biol., 11, 2016
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4JLS
 | | Crystal Structure of E. coli XGPRT in complex with (3R,4S)-4-(Guanin-9-yl)-3-hydroxypyrrolidin-1-N-ylacetylphosphonic acid | | Descriptor: | Xanthine phosphoribosyltransferase, {2-[(3S,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl}phosphonic acid | | Authors: | Keough, D.T, Hockova, D, Rejman, D, Spacek, P, Vrbkova, S, Krecmerova, M, Eng, W.S, Jans, H, West, N.P, Naesens, L.M.J, de Jersey, J, Guddat, L.W. | | Deposit date: | 2013-03-12 | | Release date: | 2014-12-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibition of the Escherichia coli 6-oxopurine phosphoribosyltransferases by nucleoside phosphonates: potential for new antibacterial agents.
J.Med.Chem., 56, 2013
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4FHL
 | | Nucleoporin Nup37 from Schizosaccharomyces pombe | | Descriptor: | 1,2-ETHANEDIOL, 1,4-BUTANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | | Authors: | Bilokapic, S, Schwartz, T.U. | | Deposit date: | 2012-06-06 | | Release date: | 2012-09-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Molecular basis for Nup37 and ELY5/ELYS recruitment to the nuclear pore complex.
Proc.Natl.Acad.Sci.USA, 109, 2012
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1O4T
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3WY6
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7X5N
 | | Crystal structure of E. faecium SHMT in complex with (+)-SHIN-1 and PLP-Ser | | Descriptor: | (4R)-6-azanyl-4-[3-(hydroxymethyl)-5-phenyl-phenyl]-3-methyl-4-propan-2-yl-1H-pyrano[2,3-c]pyrazole-5-carbonitrile, Serine hydroxymethyltransferase, [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-SERINE | | Authors: | Hasegawa, K, Hayashi, H. | | Deposit date: | 2022-03-05 | | Release date: | 2022-07-06 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Serine hydroxymethyltransferase as a potential target of antibacterial agents acting synergistically with one-carbon metabolism-related inhibitors.
Commun Biol, 5, 2022
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6E61
 | | Bacteroides ovatus mixed-linkage glucan utilization locus (MLGUL) SGBP-A in complex with mixed-linkage heptasaccharide | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose, ... | | Authors: | Tamura, K, Gardill, B.R, Brumer, H, Van Petegem, F. | | Deposit date: | 2018-07-23 | | Release date: | 2019-05-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Surface glycan-binding proteins are essential for cereal beta-glucan utilization by the human gut symbiont Bacteroides ovatus.
Cell.Mol.Life Sci., 76, 2019
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4JU1
 | | Crystal structure of hcv ns5b polymerase in complex with compound 6 | | Descriptor: | 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ... | | Authors: | Coulombe, R. | | Deposit date: | 2013-03-24 | | Release date: | 2013-07-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency.
J.Med.Chem., 57, 2014
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7FD6
 | | Crystal structure of SmChiA in complex with 6a | | Descriptor: | 11-methyl-3-(pyridin-3-ylmethyl)-4H-pyrimido[5'',4'':5',6']pyrido[2',3':4,5]pyrimido[1,2-b]pyridine-4,6(3H)-dione, Chitinase A | | Authors: | Xi, J, Qing, Y. | | Deposit date: | 2021-07-16 | | Release date: | 2022-07-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of Conformation Constrained Tetracyclic Compounds as potent Chitinase OfChi-h inhibitor with novel binding mode
To Be Published
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5AB2
 | | Crystal structure of aminopeptidase ERAP2 with ligand | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Mpakali, A, Giastas, P, Saridakis, E, Mavridis, I.M, Stratikos, E. | | Deposit date: | 2015-07-31 | | Release date: | 2015-09-30 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.729 Å) | | Cite: | Structural Basis for Antigenic Peptide Recognition and Processing by Endoplasmic Reticulum (Er) Aminopeptidase 2.
J.Biol.Chem., 290, 2015
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1ZML
 | | Crystal Structure of the Catalytic Domain of Factor XI in complex with (R)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)phenethyl)guanidine | | Descriptor: | (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE, BICARBONATE ION, Coagulation factor XI, ... | | Authors: | Lazarova, T.I, Jin, L, Rynkiewicz, M.J, Gorga, J.C, Bibbins, F, Meyers, H.V, Babine, R.E, Strickler, J.E. | | Deposit date: | 2005-05-10 | | Release date: | 2006-05-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Synthesis and in vitro biological evaluation of aryl boronic acids as potential inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 16, 2006
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