5PO2
 
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N10132a | | Descriptor: | 1,2-ETHANEDIOL, 5-hydroxy-1,3-dihydro-2H-indol-2-one, Bromodomain-containing protein 1, ... | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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6BJR
 | | Crystal structure of prothrombin mutant S101C/A470C | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Prothrombin, ... | | Authors: | Chinnaraj, M, Chen, Z, Pelc, L, Grese, Z, Bystranowska, D, Di Cera, E, Pozzi, N. | | Deposit date: | 2017-11-06 | | Release date: | 2018-06-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (6 Å) | | Cite: | Structure of prothrombin in the closed form reveals new details on the mechanism of activation.
Sci Rep, 8, 2018
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5BP5
 | | Crystal structure of HA17-HA33-IPT | | Descriptor: | 1-methylethyl 1-thio-beta-D-galactopyranoside, HA-17, HA-33 | | Authors: | Lee, K, Lam, K, Jin, R. | | Deposit date: | 2015-05-27 | | Release date: | 2015-09-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Inhibiting oral intoxication of botulinum neurotoxin A complex by carbohydrate receptor mimics.
Toxicon, 107, 2015
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5V83
 | | Structure of DCN1 bound to NAcM-HIT | | Descriptor: | Lysozyme,DCN1-like protein 1 chimera, N-(1-benzylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea | | Authors: | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | | Deposit date: | 2017-03-21 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Blocking an N-terminal acetylation-dependent protein interaction inhibits an E3 ligase.
Nat. Chem. Biol., 13, 2017
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1CVZ
 | | CRYSTAL STRUCTURE ANALYSIS OF PAPAIN WITH CLIK148(CATHEPSIN L SPECIFIC INHIBITOR) | | Descriptor: | N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYRIDIN-2-YL-ETHYL)-SUCCINAMIDE, PAPAIN | | Authors: | Tsuge, H. | | Deposit date: | 1999-08-24 | | Release date: | 2000-08-30 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inhibition mechanism of cathepsin L-specific inhibitors based on the crystal structure of papain-CLIK148 complex.
Biochem.Biophys.Res.Commun., 266, 1999
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4JLL
 | | Crystal Structure of the evolved variant of the computationally designed serine hydrolase, OSH55.4_H1 covalently bound with FP-alkyne, Northeast Structural Genomics Consortium (NESG) Target OR273 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kuzin, A, Lew, S, Rajagopalan, S, Seetharaman, J, Tong, S, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2013-03-12 | | Release date: | 2013-04-10 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy.
Nat.Chem.Biol., 10, 2014
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7K8V
 | | Structure of the SARS-CoV-2 S 2P trimer in complex with the human neutralizing antibody Fab fragment, C110 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, C110 Fab Heavy Chain, ... | | Authors: | Dam, K.A, Barnes, C.O, Bjorkman, P.J. | | Deposit date: | 2020-09-27 | | Release date: | 2020-10-21 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | SARS-CoV-2 neutralizing antibody structures inform therapeutic strategies.
Nature, 588, 2020
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4JNM
 | | Discovery of Potent and Efficacious Urea-containing Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors with Reduced CYP2C9 Inhibition Properties | | Descriptor: | 1,2-ETHANEDIOL, 1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Gunzner-Toste, J, Zhao, G, Bauer, P, Baumeister, T, Buckmelter, A.J, Caligiuri, M, Clodfelter, K.H, Fu, B, Han, B, Ho, Y, Kley, N, Liederer, B, Lin, J, Mukadam, S, O'Brien, T, Reynolds, D.J, Sharma, G, Skelton, N, Smith, C.C, Oh, A, Wang, W, Wang, Z, Xiao, Y, Yuen, P, Zak, M, Zhang, L, Zheng, X, Bair, K.W, Dragovich, P.S. | | Deposit date: | 2013-03-15 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of potent and efficacious urea-containing nicotinamide phosphoribosyltransferase (NAMPT) inhibitors with reduced CYP2C9 inhibition properties.
Bioorg.Med.Chem.Lett., 23, 2013
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3N1A
 | | Crystal stricture of E145G/Y227F chitinase in complex with cyclo-(L-His-L-Pro) from Bacillus cereus NCTU2 | | Descriptor: | CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR, Chitinase A | | Authors: | Hsieh, Y.-C, Wu, Y.-J, Wu, W.-G, Li, Y.-K, Chen, C.-J. | | Deposit date: | 2010-05-15 | | Release date: | 2010-08-04 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of bacillus cereus NCTU2 chitinase complexes with chitooligomers reveal novel substrate binding for catalysis: a chitinase without chitin-binding and insertion domains
J.Biol.Chem., 285, 2010
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7KEU
 | | Cryo-EM structure of the Caspase-1-CARD:ASC-CARD octamer | | Descriptor: | Apoptosis-associated speck-like protein containing a CARD, Caspase-1 | | Authors: | Hollingsworth, L.R, David, L, Li, Y, Ruan, J, Wu, H. | | Deposit date: | 2020-10-12 | | Release date: | 2020-11-25 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Mechanism of filament formation in UPA-promoted CARD8 and NLRP1 inflammasomes.
Nat Commun, 12, 2021
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5ZKQ
 | | Crystal structure of the human platelet-activating factor receptor in complex with ABT-491 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-ethynyl-3-{3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzene-1-carbonyl}-N,N-dimethyl-1H-indole-1-carboxamide, Platelet-activating factor receptor,Endolysin,Endolysin,Platelet-activating factor receptor, ... | | Authors: | Cao, C, Zhao, Q, Zhang, X.C, Wu, B. | | Deposit date: | 2018-03-25 | | Release date: | 2018-06-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis for signal recognition and transduction by platelet-activating-factor receptor.
Nat. Struct. Mol. Biol., 25, 2018
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1JQ7
 | | HCMV protease dimer-interface mutant, S225Y complexed to Inhibitor BILC 408 | | Descriptor: | ASSEMBLIN, N-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]amino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide | | Authors: | Batra, R, Khayat, R, Tong, L. | | Deposit date: | 2001-08-03 | | Release date: | 2001-09-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Molecular mechanism for dimerization to regulate the catalytic activity of human cytomegalovirus protease.
Nat.Struct.Biol., 8, 2001
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2XOG
 | | Functional and Structural Analyses of N-Acylsulfonamide-Linked Dinucleoside Inhibitors of Ribonuclease A | | Descriptor: | (2S,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-N-[[(2S,3S,4R,5R)-5-(2,4-DIOXOPYRIMIDIN-1-YL)-4-HYDROXY-2-(HYDROXYMETHYL)OXOLAN-3-YL]METHYLSULFONYL]-3,4-DIHYDROXY-OXOLANE-2-CARBOXAMIDE, RIBONUCLEASE PANCREATIC | | Authors: | Thiyagarajan, N, Smith, B.D, Raines, R.T, Acharya, K.R. | | Deposit date: | 2010-08-16 | | Release date: | 2011-01-19 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Functional and Structural Analyses of N-Acylsulfonamide-Linked Dinucleoside Inhibitors of Ribonuclease A.
FEBS J., 278, 2011
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4DWH
 | | Structure of the major type 1 pilus subunit FIMA bound to the FIMC (2.5 A resolution) | | Descriptor: | Chaperone protein fimC, DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, ... | | Authors: | Scharer, M.A, Puorger, C, Crespo, M, Glockshuber, R, Capitani, G. | | Deposit date: | 2012-02-24 | | Release date: | 2012-05-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Quality control of disulfide bond formation in pilus subunits by the chaperone FimC.
Nat.Chem.Biol., 8, 2012
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2NRN
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4MDJ
 | | Immune Receptor | | 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: | Scally, S.W, Rossjohn, J. | | Deposit date: | 2013-08-22 | | Release date: | 2013-12-04 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A molecular basis for the association of the HLA-DRB1 locus, citrullination, and rheumatoid arthritis.
J.Exp.Med., 210, 2013
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1Q0N
 | | CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE FROM E. COLI WITH MGAMPCPP AND 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN AT 1.25 ANGSTROM RESOLUTION | | Descriptor: | 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, ACETATE ION, ... | | Authors: | Blaszczyk, J, Ji, X. | | Deposit date: | 2003-07-16 | | Release date: | 2003-08-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Catalytic Center Assembly of Hppk as Revealed by the Crystal Structure of a Ternary Complex at 1.25 A Resolution
Structure, 8, 2000
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1OB1
 | | Crystal structure of a Fab complex whith Plasmodium falciparum MSP1-19 | | Descriptor: | ANTIBODY, HEAVY CHAIN, LIGHT CHAIN, ... | | Authors: | Pizarro, J.C, Chitarra, V, Verger, D, Holm, I, Petres, S, Dartville, S, Nato, F, Longacre, S, Bentley, G.A. | | Deposit date: | 2003-01-22 | | Release date: | 2003-05-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal Structure of a Fab Complex Formed with Pfmsp1-19, the C-Terminal Fragment of Merozoite Surface Protein 1 from Plasmodium Falciparum: A Malaria Vaccine Candidate
J.Mol.Biol., 328, 2003
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4MDI
 | | Immune Receptor | | 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: | Scally, S.W, Rossjohn, J. | | Deposit date: | 2013-08-22 | | Release date: | 2013-12-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A molecular basis for the association of the HLA-DRB1 locus, citrullination, and rheumatoid arthritis.
J.Exp.Med., 210, 2013
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3VMO
 | | Crystal structure of dextranase from Streptococcus mutans in complex with isomaltotriose | | Descriptor: | Dextranase, PHOSPHATE ION, alpha-D-glucopyranose-(1-6)-alpha-D-glucopyranose, ... | | Authors: | Suzuki, N, Fujimoto, Z, Kim, Y.M, Momma, M, Okuyama, M, Mori, H, Funane, K, Kimura, A. | | Deposit date: | 2011-12-14 | | Release date: | 2012-02-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural elucidation of dextran degradation mechanism by streptococcus mutans dextranase belonging to glycoside hydrolase family 66
J.Biol.Chem., 287, 2012
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4DZ7
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5TOP
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1JB6
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7FPD
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P09E01 from the F2X-Universal Library | | Descriptor: | 1-[(2S)-2-(furan-2-yl)azepan-1-yl]ethan-1-one, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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5OVI
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor BAY-293 (compound 23) | | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1 | | Authors: | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | Deposit date: | 2017-08-28 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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