6FYO
 
 | | X-RAY STRUCTURE OF CLK1-KD(148-484)/Cpd-2 AT 2.32A | | Descriptor: | 6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide, Dual specificity protein kinase CLK1, SULFATE ION | | Authors: | Kallen, J. | | Deposit date: | 2018-03-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
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6FG6
 | | Crystal Structure of BAZ2A bromodomain in complex with 1-methylpyridinone compound 1 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, ~{N}-(2-azanylethyl)-1-methyl-6-oxidanylidene-pyridine-3-carboxamide | | Authors: | Dalle Vedove, A, Spiliotopoulos, D, Lolli, G, Caflisch, A. | | Deposit date: | 2018-01-10 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Structural Analysis of Small-Molecule Binding to the BAZ2A and BAZ2B Bromodomains.
ChemMedChem, 13, 2018
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6FGH
 | | Crystal Structure of BAZ2A bromodomain in complex with 3-amino-2-methylpyridine derivative 1 | | Descriptor: | 2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyridin-3-amine, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Marchand, J.-R, Lolli, G, Caflisch, A. | | Deposit date: | 2018-01-10 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Analysis of Small-Molecule Binding to the BAZ2A and BAZ2B Bromodomains.
ChemMedChem, 13, 2018
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6FGL
 | | Crystal Structure of BAZ2A bromodomain in complex with acetylindole compound UZH47 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, MAGNESIUM ION, N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide | | Authors: | Dalle Vedove, A, Unzue, A, Nevado, C, Lolli, G, Caflisch, A. | | Deposit date: | 2018-01-11 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Analysis of Small-Molecule Binding to the BAZ2A and BAZ2B Bromodomains.
ChemMedChem, 13, 2018
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6FYV
 | | X-RAY STRUCTURE OF CLK4-KD(146-480)/CX-4945 AT 2.46A | | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Dual specificity protein kinase CLK4, SULFATE ION | | Authors: | Kallen, J. | | Deposit date: | 2018-03-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
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5JQ6
 | | Crystal structure of ClfA in complex with the Fab fragment of Tefibazumab | | Descriptor: | Clumping factor A, Tefibazumab FAB FRAGMENT HEAVY CHAIN, Tefibazumab FAB FRAGMENT LIGHT CHAIN | | Authors: | Ganesh, V.K. | | Deposit date: | 2016-05-04 | | Release date: | 2017-01-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Lessons from the Crystal Structure of the S. aureus Surface Protein Clumping Factor A in Complex With Tefibazumab, an Inhibiting Monoclonal Antibody.
EBioMedicine, 13, 2016
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6FYP
 | | X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/CX-4945 AT 2.29A | | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Dual specificity protein kinase CLK3 | | Authors: | Kallen, J. | | Deposit date: | 2018-03-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
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1NPU
 | | CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF MURINE PD-1 | | Descriptor: | Programmed cell death protein 1 | | Authors: | Zhang, X, Schwartz, J.-C.D, Guo, X, Cao, E, Chen, L, Zhang, Z.-Y, Nathenson, S.G, Almo, S.C, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2003-01-20 | | Release date: | 2004-03-23 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and functional analysis of the costimulatory receptor programmed death-1.
Immunity, 20, 2004
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5Z1I
 | | Crystal structure of the protozoal cytoplasmic ribosomal decoding site in complex with 6'-fluoro sisomicin | | Descriptor: | (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(fluoromethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside, RNA (5'-R(P*GP*CP*GP*UP*CP*GP*CP*GP*CP*CP*GP*GP*CP*GP*AP*AP*GP*UP*CP*GP*C)-3') | | Authors: | Kanazawa, H, Hanessian, S, Kondo, J. | | Deposit date: | 2017-12-26 | | Release date: | 2018-05-30 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.903 Å) | | Cite: | Structure-Based Design of a Eukaryote-Selective Antiprotozoal Fluorinated Aminoglycoside.
ChemMedChem, 13, 2018
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6FGF
 | | Crystal Structure of BAZ2A bromodomain in complex with 1-methylpyridinone compound 2 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, ~{N}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide | | Authors: | Dalle Vedove, A, Spiliotopoulos, D, Lolli, G, Caflisch, A. | | Deposit date: | 2018-01-10 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Structural Analysis of Small-Molecule Binding to the BAZ2A and BAZ2B Bromodomains.
ChemMedChem, 13, 2018
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6TLM
 | | ROR(gamma)t ligand binding domain in complex with allosteric ligand compound 13 (Glenmark) | | Descriptor: | 4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid, Nuclear receptor ROR-gamma | | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2019-12-03 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.321 Å) | | Cite: | Elucidation of an Allosteric Mode of Action for a Thienopyrazole ROR gamma t Inverse Agonist.
Chemmedchem, 15, 2020
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5G21
 | | Leishmania major N-myristoyltransferase in complex with a quinoline inhibitor (compound 26). | | Descriptor: | ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL), GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, ... | | Authors: | Goncalves, V, Brannigan, J.A, Laporte, A, Bell, A.S, Roberts, S.M, Wilkinson, A.J, Leatherbarrow, R.J, Tate, E.W. | | Deposit date: | 2016-04-06 | | Release date: | 2017-02-15 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase.
Medchemcomm, 8, 2017
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5G1Z
 | | Plasmodium vivax N-myristoyltransferase in complex with a quinoline inhibitor (compound 1) | | Descriptor: | 2-oxopentadecyl-CoA, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Goncalves, V, Brannigan, J.A, Laporte, A, Bell, A.S, Roberts, S.M, Wilkinson, A.J, Leatherbarrow, R.J, Tate, E.W. | | Deposit date: | 2016-04-06 | | Release date: | 2017-02-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase.
Medchemcomm, 8, 2017
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5Z9P
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6TLD
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor 2 | | Descriptor: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | | Authors: | Shaik, T.B, Romier, C. | | Deposit date: | 2019-12-02 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Triazole-Based smHDAC8 Inhibitors.
Chemmedchem, 15, 2020
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5G22
 | | Plasmodium vivax N-myristoyltransferase in complex with a quinoline inhibitor (compound 26) | | Descriptor: | 2-oxopentadecyl-CoA, CHLORIDE ION, ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL), ... | | Authors: | Goncalves, V, Brannigan, J.A, Laporte, A, Bell, A.S, Roberts, S.M, Wilkinson, A.J, Leatherbarrow, R.J, Tate, E.W. | | Deposit date: | 2016-04-06 | | Release date: | 2017-02-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase.
Medchemcomm, 8, 2017
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5MTS
 | | Complex of FimH lectin with a TazMan (thiazolylaminomannosides) family member known as potent anti-adhesive agent at 2.6 A resolution | | Descriptor: | NICKEL (II) ION, Protein FimH, [2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone | | Authors: | de Ruyck, J, Bouckaert, J. | | Deposit date: | 2017-01-10 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Physiochemical Tuning of Potent Escherichia coli Anti-Adhesives by Microencapsulation and Methylene Homologation.
ChemMedChem, 12, 2017
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6D2M
 | | Beta Carbonic anhydrase in complex with thiocyanate | | Descriptor: | Carbonic anhydrase, IMIDAZOLE, ZINC ION | | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | | Deposit date: | 2018-04-13 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
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6FYR
 | | X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/Cpd-2 AT 1.42A | | Descriptor: | 6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide, Dual specificity protein kinase CLK3 | | Authors: | Kallen, J. | | Deposit date: | 2018-03-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
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5G20
 | | Leishmania major N-myristoyltransferase in complex with a quinoline inhibitor (compound 19). | | Descriptor: | 6-(BENZYLOXY)-4-(ETHYLSULFANYL)-3-[(MORPHOLIN-4-YL), DIMETHYL SULFOXIDE, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, ... | | Authors: | Goncalves, V, Brannigan, J.A, Laporte, A, Bell, A.S, Roberts, S.M, Wilkinson, A.J, Leatherbarrow, R.J, Tate, E.W. | | Deposit date: | 2016-04-06 | | Release date: | 2017-02-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase.
Medchemcomm, 8, 2017
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4A6W
 | | X-ray structures of oxazole hydroxamate EcMetAp-Mn complexes | | Descriptor: | 5-(2-chlorophenyl)-N-hydroxy-1,3-oxazole-2-carboxamide, MANGANESE (II) ION, METHIONINE AMINOPEPTIDASE | | Authors: | Huguet, F, Melet, A, AlvesdeSousa, R, Lieutaud, A, Chevalier, J, Deschamps, P, Tomas, A, Leulliot, N, Pages, J.M, Artaud, I. | | Deposit date: | 2011-11-09 | | Release date: | 2012-06-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Hydroxamic Acids as Potent Inhibitors of Fe(II) and Mn(II) E. Coli Methionine Aminopeptidase: Biological Activities and X-Ray Structures of Oxazole Hydroxamate-Ecmetap-Mn Complexes.
Chemmedchem, 7, 2012
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4A6V
 | | X-ray structures of oxazole hydroxamate EcMetAp-Mn complexes | | Descriptor: | CARBONATE ION, MANGANESE (II) ION, METHIONINE AMINOPEPTIDASE, ... | | Authors: | Huguet, F, Melet, A, AlvesdeSousa, R, Lieutaud, A, Chevalier, J, Deschamps, P, Tomas, A, Leulliot, N, Pages, J.M, Artaud, I. | | Deposit date: | 2011-11-09 | | Release date: | 2012-06-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Hydroxamic Acids as Potent Inhibitors of Fe(II) and Mn(II) E. Coli Methionine Aminopeptidase: Biological Activities and X-Ray Structures of Oxazole Hydroxamate-Ecmetap-Mn Complexes.
Chemmedchem, 7, 2012
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6D2J
 | | Beta Carbonic anhydrase in complex with thiocyanate | | Descriptor: | Carbonic anhydrase, POTASSIUM ION, THIOCYANATE ION, ... | | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | | Deposit date: | 2018-04-13 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
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6D2N
 | | Beta Carbonic anhydrase in complex with a sulfonamide anion | | Descriptor: | Carbonic anhydrase, ZINC ION, sulfuric diamide | | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | | Deposit date: | 2018-04-13 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
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6D2O
 | | Beta Carbonic anhydrase in complex with 4-methylimidazole | | Descriptor: | 4-METHYLIMIDAZOLE, Carbonic anhydrase, ZINC ION | | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | | Deposit date: | 2018-04-13 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
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