8QFB
 
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4LEN
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4JP8
 | | Crystal structure of Pro-F17H/S324A | | Descriptor: | CALCIUM ION, Tk-subtilisin | | Authors: | Yuzaki, K, You, D.J, Uehara, R, Koga, Y, Kanaya, S. | | Deposit date: | 2013-03-19 | | Release date: | 2014-01-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Increase in activation rate of Pro-Tk-subtilisin by a single nonpolar-to-polar amino acid substitution at the hydrophobic core of the propeptide domain
Protein Sci., 22, 2013
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8SC8
 | | Structure of PI3KG in complex with MTX-531 | | Descriptor: | N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whitehead, C.E, Leopold, J. | | Deposit date: | 2023-04-05 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.687 Å) | | Cite: | Structure of PI3KG in complex with MTX-531
To Be Published
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1SHJ
 | | Caspase-7 in complex with DICA allosteric inhibitor | | Descriptor: | 2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE, Caspase-7, SULFATE ION | | Authors: | Hardy, J.A, Lam, J, Nguyen, J.T, O'Brien, T, Wells, J.A. | | Deposit date: | 2004-02-25 | | Release date: | 2004-08-17 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of an allosteric site in the caspases
Proc.Natl.Acad.Sci.USA, 101, 2004
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8B20
 | | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP57 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | Deposit date: | 2022-09-12 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria.
Pharmaceuticals, 16, 2023
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8B1Z
 | | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP56 | | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | Deposit date: | 2022-09-12 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria.
Pharmaceuticals, 16, 2023
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8B1W
 | | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP35 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol, ... | | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | Deposit date: | 2022-09-12 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria.
Pharmaceuticals, 16, 2023
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8BQU
 | | Molecular basis of ZP3/ZP1 heteropolymerization: crystal structure of a native vertebrate egg coat filament | | Descriptor: | Choriogenin H, Zona pellucida sperm-binding protein 3, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Bokhove, M, de Sanctis, D, Yasumasu, S, Jovine, L. | | Deposit date: | 2022-11-21 | | Release date: | 2024-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | ZP2 cleavage blocks polyspermy by modulating the architecture of the egg coat.
Cell, 187, 2024
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4LH6
 | | Crystal structure of a LigA inhibitor | | Descriptor: | 4-amino-2-bromothieno[3,2-c]pyridine-7-carboxamide, ACETATE ION, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, ... | | Authors: | Benenato, K, Wang, H, Mcguire, H.M, Davis, H, Gao, N, Prince, D.B, Jahic, H, Stokes, S.S, Boriack-Sjodin, P.A. | | Deposit date: | 2013-06-30 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Identification through structure-based methods of a bacterial NAD(+)-dependent DNA ligase inhibitor that avoids known resistance mutations.
Bioorg.Med.Chem.Lett., 24, 2014
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8BH3
 | | DNA-PK Ku80 mediated dimer bound to PAXX | | Descriptor: | DNA (25-MER), DNA (26-MER), DNA (27-MER), ... | | Authors: | Hardwick, S.W, Chaplin, A.K. | | Deposit date: | 2022-10-28 | | Release date: | 2023-06-07 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (4.55 Å) | | Cite: | PAXX binding to the NHEJ machinery explains functional redundancy with XLF.
Sci Adv, 9, 2023
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8BHV
 | | DNA-PK XLF mediated dimer bound to PAXX | | Descriptor: | DNA (24-MER), DNA (26-MER), DNA (27-MER), ... | | Authors: | Hardwick, S.W, Chaplin, A.K. | | Deposit date: | 2022-11-01 | | Release date: | 2023-06-07 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (4.51 Å) | | Cite: | PAXX binding to the NHEJ machinery explains functional redundancy with XLF.
Sci Adv, 9, 2023
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8BHY
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8SBK
 | | Structure of HLA-A*24:02 in complex with peptide, LYLPVRVLI (ATG2A). | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, LEU-TYR-LEU-PRO-VAL-ARG-VAL-LEU-ILE, ... | | Authors: | Mallik, L, Young, M.C, Sgourakis, N.G. | | Deposit date: | 2023-04-03 | | Release date: | 2023-12-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural principles of peptide-centric chimeric antigen receptor recognition guide therapeutic expansion.
Sci Immunol, 8, 2023
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4LPG
 | | Crystal structure of human FPPS in complex with CL01131 | | Descriptor: | ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid), Farnesyl pyrophosphate synthase, PHOSPHATE ION | | Authors: | Park, J, Leung, C.Y, Tsantrizos, Y.S, Berghuis, A.M. | | Deposit date: | 2013-07-16 | | Release date: | 2014-06-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Multistage screening reveals chameleon ligands of the human farnesyl pyrophosphate synthase: implications to drug discovery for neurodegenerative diseases.
J.Med.Chem., 57, 2014
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8SBL
 | | Structure of HLA-A*24:02 in complex with peptide, LYLPVRVLI | | Descriptor: | Beta-2-microglobulin, LEU-TYR-LEU-PRO-VAL-ARG-VAL-LEU-ILE, MHC class I antigen | | Authors: | Mallik, L, Young, M.C, Sgourakis, N.G. | | Deposit date: | 2023-04-03 | | Release date: | 2023-12-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural principles of peptide-centric chimeric antigen receptor recognition guide therapeutic expansion.
Sci Immunol, 8, 2023
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4LQY
 | | Crystal Structure of Human ENPP4 with AMP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Albright, R.A, Braddock, D.T. | | Deposit date: | 2013-07-19 | | Release date: | 2013-12-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Molecular basis of purinergic signal metabolism by ectonucleotide pyrophosphatase/phosphodiesterases 4 and 1 and implications in stroke.
J.Biol.Chem., 289, 2014
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4KEK
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4K8Y
 | | Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with Sunflower Trypsin Inhibitor (SFTI-1) | | Descriptor: | Kallikrein-4, Trypsin inhibitor 1 | | Authors: | Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M. | | Deposit date: | 2013-04-19 | | Release date: | 2014-04-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics
Sci Rep, 6, 2016
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4KBI
 | | HCV NS5B GT1B N316Y with CMPD 4 | | Descriptor: | 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-04-23 | | Release date: | 2013-05-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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4LQC
 | | The crystal structures of the Brucella protein TcpB and the TLR adaptor protein TIRAP show structural differences in microbial TIR mimicry. | | Descriptor: | TcpB | | Authors: | Snyder, G.A, Smith, P, Fresquez, T, Cirl, C, Jiang, J, Snyder, N, Luchetti, T, Miethke, T, Xiao, T.S. | | Deposit date: | 2013-07-17 | | Release date: | 2013-12-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of the Toll/Interleukin-1 receptor (TIR) domains from the Brucella protein TcpB and host adaptor TIRAP reveal mechanisms of molecular mimicry.
J.Biol.Chem., 289, 2014
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4JLX
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1UWB
 | | TYR 181 CYS HIV-1 RT/8-CL TIBO | | Descriptor: | 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE, REVERSE TRANSCRIPTASE | | Authors: | Das, K, Ding, J, Hsiou, Y, Arnold, E. | | Deposit date: | 1996-11-21 | | Release date: | 1997-05-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structures of 8-Cl and 9-Cl TIBO complexed with wild-type HIV-1 RT and 8-Cl TIBO complexed with the Tyr181Cys HIV-1 RT drug-resistant mutant.
J.Mol.Biol., 264, 1996
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4JR1
 | | Human procaspase-7 bound to Ac-DEVD-CMK | | Descriptor: | Ac-DEVD-CMK, CHLORIDE ION, Procaspase-7 | | Authors: | Thomsen, N.D, Wells, J.A. | | Deposit date: | 2013-03-20 | | Release date: | 2013-05-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.149 Å) | | Cite: | Structural snapshots reveal distinct mechanisms of procaspase-3 and -7 activation.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4M52
 | | Structure of Mtb Lpd bound to SL827 | | Descriptor: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, N~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-N-(4-methoxyphenyl)-N~2~-methylglycinamide | | Authors: | Lima, C.D. | | Deposit date: | 2013-08-07 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Lipoamide channel-binding sulfonamides selectively inhibit mycobacterial lipoamide dehydrogenase.
Biochemistry, 52, 2013
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