4FCR
 
 | | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | | Descriptor: | 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide, Heat shock protein HSP 90-alpha | | Authors: | Davies, N.G, Browne, H, Davis, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M.J, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | | Deposit date: | 2012-05-25 | | Release date: | 2012-10-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
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4TLR
 | | NS5b in complex with lactam-thiophene carboxylic acids | | Descriptor: | 3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid, 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, NS5b | | Authors: | Chopra, R. | | Deposit date: | 2014-05-30 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Design and synthesis of lactam-thiophene carboxylic acids as potent hepatitis C virus polymerase inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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3D24
 | | Crystal structure of ligand-binding domain of estrogen-related receptor alpha (ERRalpha) in complex with the peroxisome proliferators-activated receptor coactivator-1alpha box3 peptide (PGC-1alpha) | | Descriptor: | Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, Steroid hormone receptor ERR1 | | Authors: | Moras, D, Greschik, H, Flaig, R, Sato, Y, Rochel, N, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2008-05-07 | | Release date: | 2008-06-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Communication between the ERR{alpha} Homodimer Interface and the PGC-1{alpha} Binding Surface via the Helix 8-9 Loop.
J.Biol.Chem., 283, 2008
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4J7Z
 | | Thermus thermophilus DNAJ J- and G/F-DOMAINS | | Descriptor: | Chaperone protein DnaJ 2, GLYCEROL | | Authors: | Barends, T.R.M, Brosi, R.W, Steinmetz, A, Scherer, A, Hartmann, E, Eschenbach, J, Lorenz, T, Seidel, R, Shoeman, R, Zimmermann, S, Bittl, R, Schlichting, I, Reinstein, J. | | Deposit date: | 2013-02-14 | | Release date: | 2013-07-31 | | Last modified: | 2024-02-28 | | Method: | EPR (1.64 Å), X-RAY DIFFRACTION | | Cite: | Combining crystallography and EPR: crystal and solution structures of the multidomain cochaperone DnaJ.
Acta Crystallogr.,Sect.D, 69, 2013
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4OO7
 | | THE 1.55A CRYSTAL STRUCTURE of NAF1 (MINER1): THE REDOX-ACTIVE 2FE-2S PROTEIN | | Descriptor: | CDGSH iron-sulfur domain-containing protein 2, FE2/S2 (INORGANIC) CLUSTER | | Authors: | Tamir, S, Eisenberg-Domovich, Y, Colman, A.R, Stofleth, J.T, Lipper, C.H, Paddock, M.L, Jenning, P.A, Livnah, O, Nechushtai, R. | | Deposit date: | 2014-01-31 | | Release date: | 2014-07-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A point mutation in the [2Fe-2S] cluster binding region of the NAF-1 protein (H114C) dramatically hinders the cluster donor properties.
Acta Crystallogr.,Sect.D, 70, 2014
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4OOK
 | | Third Metal bound M.tuberculosis methionine aminopeptidase | | Descriptor: | COBALT (II) ION, Methionine aminopeptidase 2, SODIUM ION | | Authors: | Reddi, R, Addlagatta, A. | | Deposit date: | 2014-02-03 | | Release date: | 2015-02-04 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Selective targeting of the conserved active site cysteine of Mycobacterium tuberculosis methionine aminopeptidase with electrophilic reagents
Febs J., 281, 2014
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4TXV
 | | Crystal structure of the mixed disulfide intermediate between thioredoxin-like TlpAs(C110S) and subunit II of cytochrome c oxidase CoxBPD (C233S) | | Descriptor: | Cytochrome c oxidase subunit 2, Thiol:disulfide interchange protein TlpA | | Authors: | Quade, N, Abicht, H.K, Hennecke, H, Glockshuber, R. | | Deposit date: | 2014-07-07 | | Release date: | 2014-10-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | How Periplasmic Thioredoxin TlpA Reduces Bacterial Copper Chaperone ScoI and Cytochrome Oxidase Subunit II (CoxB) Prior to Metallation.
J.Biol.Chem., 289, 2014
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4J80
 | | Thermus thermophilus DnaJ | | Descriptor: | Chaperone protein DnaJ 2 | | Authors: | Barends, T.R.M, Brosi, R.W, Steinmetz, A, Scherer, A, Hartmann, E, Eschenbach, J, Lorenz, T, Seidel, R, Shoeman, R, Zimmermann, S, Bittl, R, Schlichting, I, Reinstein, J. | | Deposit date: | 2013-02-14 | | Release date: | 2013-07-31 | | Last modified: | 2013-10-09 | | Method: | EPR (2.9 Å), X-RAY DIFFRACTION | | Cite: | Combining crystallography and EPR: crystal and solution structures of the multidomain cochaperone DnaJ.
Acta Crystallogr.,Sect.D, 69, 2013
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2JVF
 | | Solution structure of M7, a computationally-designed artificial protein | | Descriptor: | de novo protein M7 | | Authors: | Stordeur, C, Dalluege, R, Birkenmeier, O, Wienk, H, Rudolph, R, Lange, C, Luecke, C. | | Deposit date: | 2007-09-19 | | Release date: | 2008-08-12 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | The NMR solution structure of the artificial protein M7 matches the computationally designed model
Proteins, 72, 2008
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2LUL
 | | Solution NMR Structure of PH Domain of Tyrosine-protein kinase Tec from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR3504C | | Descriptor: | Tyrosine-protein kinase Tec, ZINC ION | | Authors: | Liu, G, Xiao, R, Janjua, H, Hamilton, K, Shastry, R, Kohan, E, Acton, T.B, Everett, J.K, Lee, H, Pederson, K, Huang, Y.J, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2012-06-15 | | Release date: | 2012-08-15 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution NMR Structure of PH Domain of Tyrosine-protein kinase Tec from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR3504C
To be Published
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2M6Q
 | | Refined Solution NMR Structure of Staphylococcus aureus protein SAV1430. Northeast Strucutral Genomics Consortium Target ZR18 | | Descriptor: | SAV1430 | | Authors: | Baran, M.C, Aramini, J.M, Huang, Y.J, Xiao, R, Acton, T.B, Shih, L, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2013-04-08 | | Release date: | 2013-05-01 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | PDBStat: a universal restraint converter and restraint analysis software package for protein NMR.
J.Biomol.Nmr, 56, 2013
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6X5T
 | | Human Alpha-1,6-fucosyltransferase (FUT8) bound to GDP and A3-Asn | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-(1,6)-fucosyltransferase, GLYCEROL, ... | | Authors: | Kadirvelraj, R, Wood, Z.A. | | Deposit date: | 2020-05-26 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Characterizing human alpha-1,6-fucosyltransferase (FUT8) substrate specificity and structural similarities with related fucosyltransferases.
J.Biol.Chem., 295, 2020
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6X9Y
 | | The crystal structure of a Beta-lactamase from Escherichia coli CFT073 | | Descriptor: | Beta-lactamase, GLYCEROL, S,R MESO-TARTARIC ACID, ... | | Authors: | Tan, K, Wu, R, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-06-03 | | Release date: | 2020-06-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The crystal structure of a Beta-lactamase from Escherichia coli CFT073
To Be Published
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5W96
 | | Solution structure of phage derived peptide inhibitor of frizzled 7 receptor | | Descriptor: | Fz7 binding peptide | | Authors: | Nile, A.H, de Sousa e Melo, F, Mukund, S, Piskol, R, Hansen, S, Zhou, L, Zhang, Y, Fu, Y, Gogol, E.B, Komuves, L.G, Modrusan, Z, Angers, S, Franke, Y, Koth, C, Fairbrother, W.J, Wang, W, de Sauvage, F.J, Hannoush, R.N. | | Deposit date: | 2017-06-22 | | Release date: | 2018-04-18 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | A selective peptide inhibitor of Frizzled 7 receptors disrupts intestinal stem cells.
Nat. Chem. Biol., 14, 2018
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6QYV
 | | Solution NMR of synthetic analogues of nisin and mutacin ring A and ring B - Mutacin I Ring A (Ser2, Ala5, Ala8) analogue | | Descriptor: | PHE-SER-DAL-LEU-ALA-LEU-CYS-ALA | | Authors: | Dickman, R, Mitchell, S.A, Figueiredo, A, Hansen, D.F, Tabor, A.B. | | Deposit date: | 2019-03-09 | | Release date: | 2019-09-11 | | Last modified: | 2019-10-02 | | Method: | SOLUTION NMR | | Cite: | Molecular Recognition of Lipid II by Lantibiotics: Synthesis and Conformational Studies of Analogues of Nisin and Mutacin Rings A and B.
J.Org.Chem., 84, 2019
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5KVK
 | | Crystal structure of the Competence-Damaged Protein (CinA) Superfamily Protein KP700603 from Klebsiella pneumoniae 700603 | | Descriptor: | Protein KP700603 | | Authors: | Stogios, P.J, Wawrzak, Z, Evdokimova, E, Di Leo, R, Grimshaw, S, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-07-14 | | Release date: | 2016-08-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | To be published
To Be Published
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5W8R
 | | Toxoplasma Gondii CDPK1 in complex with inhibitor 3CIB-PPI | | Descriptor: | 1-tert-butyl-3-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, CALCIUM ION, Calmodulin-domain protein kinase 1 | | Authors: | El Bakkouri, M, Lovato, D, Loppnau, P, Lin, Y.H, Rutaganaria, F, Lopez, M.S, Shokat, L, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Sibley, D, Hui, R, Walker, J.R, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-06-22 | | Release date: | 2017-07-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Toxoplasma Gondii CDPK1 in complex with inhibitor 3CIB-PPI
To be published
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1M5D
 | | X-RAY STRUCTURE OF THE GLUR2 LIGAND BINDING CORE (S1S2J-Y702F) IN COMPLEX WITH Br-HIBO AT 1.73 A RESOLUTION | | Descriptor: | (S)-2-AMINO-3-(4-BROMO-3-HYDROXY-ISOXAZOL-5-YL)PROPIONIC ACID, Glutamate receptor 2, SULFATE ION | | Authors: | Hogner, A, Kastrup, J.S, Jin, R, Liljefors, T, Mayer, M.L, Egebjerg, J, Larsen, I.K, Gouaux, E. | | Deposit date: | 2002-07-09 | | Release date: | 2002-09-18 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structural Basis for AMPA Receptor Activation and Ligand Selectivity:
Crystal Structures of Five Agonist Complexes with the GluR2 Ligand-binding
Core
J.Mol.Biol., 322, 2002
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5WBN
 | | Crystal structure of fragment 3-(3-Benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | Descriptor: | 3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Harding, R.J, Walker, J.R, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H. | | Deposit date: | 2017-06-29 | | Release date: | 2017-08-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal structure of fragment 3-(3-Benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
To be published
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5WUF
 | | Structural basis for conductance through TRIC cation channels | | Descriptor: | CADMIUM ION, Putative membrane protein | | Authors: | Mao, Y, Gao, F, Su, M, Wang, X.H, Zeng, Y, Bruni, R, Kloss, B, Hendrickson, W.A, Chen, Y.H, New York Consortium on Membrane Protein Structure (NYCOMPS) | | Deposit date: | 2016-12-17 | | Release date: | 2017-08-09 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Structural basis for conductance through TRIC cation channels.
Nat Commun, 8, 2017
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5L47
 | | X-ray structure of the 2-22' locally-closed mutant of GLIC in complex with cyanoselenobarbital (seleniated barbiturate) | | Descriptor: | 2-[5-ethyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]ethyl selenocyanate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Reinholds Ruza, R, Fourati, Z, Delarue, M. | | Deposit date: | 2016-05-25 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Barbiturates Bind in the GLIC Ion Channel Pore and Cause Inhibition by Stabilizing a Closed State.
J. Biol. Chem., 292, 2017
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7MDC
 | | Full-length wildtype ClbP inhibited by hexanoyl-D-asparagine boronic acid | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Velilla, J.A, Volpe, M.R, Gaudet, R. | | Deposit date: | 2021-04-03 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A small molecule inhibitor prevents gut bacterial genotoxin production.
Nat.Chem.Biol., 19, 2023
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7MDE
 | | Full-length S95A ClbP | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Velilla, J.A, Volpe, M.R, Gaudet, R. | | Deposit date: | 2021-04-04 | | Release date: | 2022-09-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of colibactin activation by the ClbP peptidase.
Nat.Chem.Biol., 19, 2023
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7MDF
 | | Full-length S95A ClbP bound to N-acyl-D-asparagine analog | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Velilla, J.A, Volpe, M.R, Gaudet, R. | | Deposit date: | 2021-04-04 | | Release date: | 2022-09-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis of colibactin activation by the ClbP peptidase.
Nat.Chem.Biol., 19, 2023
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2LV2
 | | Solution NMR structure of C2H2-type Zinc-fingers 4 and 5 from human Insulinoma-associated protein 1 (fragment 424-497), Northeast Structural Genomics Consortium Target HR7614B | | Descriptor: | Insulinoma-associated protein 1, ZINC ION | | Authors: | Yang, Y, Ramelot, T.A, Cort, J.R, Shastry, R, Kohan, E, Janjua, H, Xiao, R, Acton, T, Everett, J.K, Montelione, G.T, Kennedy, M.A, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2012-06-27 | | Release date: | 2012-10-10 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution NMR structure of C2H2-type Zinc-fingers 4 and 5 from human Insulinoma-associated protein 1 (fragment 424-497), Northeast Structural
Genomics Consortium Target HR7614B (CASP Target)
To be Published
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