PDB: 30476 resultsInfo pagesStatus searchChemie searchBIRD

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5ACX	VIM-2-2, Discovery of novel inhibitor scaffolds against the metallo- beta-lactamase VIM-2 by SPR based fragment screening Descriptor: 2-(4-fluorophenyl)carbonylbenzoic acid, BETA-LACTAMASE, CHLORIDE ION, ... Authors: Christopeit, T, Carlsen, T.J.O, Helland, R, Leiros, H.K.S. Deposit date: 2015-08-18 Release date: 2015-11-04 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Discovery of Novel Inhibitor Scaffolds Against the Metallo-Beta-Lactamase Vim-2 by Spr Based Fragment Screening J.Med.Chem., 58, 2015
6X81	Crystal Structure of TNFalpha with isoquinoline compound 2 Descriptor: Tumor necrosis factor, [4-(isoquinolin-8-yl)phenyl]acetonitrile Authors: Longenecker, K.L, Stoll, V.S. Deposit date: 2020-06-01 Release date: 2021-01-13 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.81 Å) Cite: Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design. J.Med.Chem., 64, 2021
4ZV7	Crystal structure of hexagonal form of lipase B from Candida antarctica Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lipase B Authors: Strzelczyk, P, Blaszczyk, J, Bujacz, G. Deposit date: 2015-05-18 Release date: 2016-01-13 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystal and molecular structure of hexagonal form of lipase B from Candida antarctica. Acta Biochim.Pol., 63, 2016
7D9K	DNA binding domain of human DNA Ligase IV - Wild type Descriptor: DNA ligase 4 Authors: Maddi, E.R, Raghavan, S.C, Natesh, R. Deposit date: 2020-10-13 Release date: 2021-02-24 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Hypomorphic mutations in human DNA ligase IV lead to compromised DNA binding efficiency, hydrophobicity and thermal stability. Protein Eng.Des.Sel., 34, 2021
6X8E	Crystal structure of JAK2 with Compound 11 Descriptor: Tyrosine-protein kinase JAK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile Authors: Vajdos, F.F, Knafels, J.D. Deposit date: 2020-06-01 Release date: 2020-11-25 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J.Med.Chem., 63, 2020
6X8G	Crystal structure of TYK2 with Compound 22 Descriptor: Non-receptor tyrosine-protein kinase TYK2, trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile Authors: Vajdos, F.F, Knafels, J.D. Deposit date: 2020-06-01 Release date: 2020-11-25 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.21 Å) Cite: Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J.Med.Chem., 63, 2020
6L1B	Crystal Structure of P450BM3 with N-(3-cyclopentylpropanoyl)-L-pipecolyl-L-phenylalanine Descriptor: (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... Authors: Shoji, O, Yonemura, K. Deposit date: 2019-09-28 Release date: 2020-09-30 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.74 Å) Cite: Systematic Evolution of Decoy Molecules for the Highly Efficient Hydroxylation of Benzene and Small Alkanes Catalyzed by Wild-Type Cytochrome P450BM3 Acs Catalysis, 10, 2020
6XL3	Mastigocladopsis repens rhodopsin chloride pump Descriptor: CHLORIDE ION, DECANE, Mastigocladopsis repens rhodopsin chloride pump, ... Authors: Besaw, J.E, Ernst, O.P, Ou, W, Morizumi, T. Deposit date: 2020-06-28 Release date: 2020-07-29 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.33 Å) Cite: The crystal structures of a chloride-pumping microbial rhodopsin and its proton-pumping mutant illuminate proton transfer determinants. J.Biol.Chem., 295, 2020
4ZW6	X-ray crystal structure of PfA-M1 in complex with hydroxamic acid-based inhibitor 9q Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, M1 family aminopeptidase, ... Authors: Drinkwater, N, McGowan, S. Deposit date: 2015-05-19 Release date: 2016-03-30 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions. Eur.J.Med.Chem., 110, 2016
6X8X	Cu-bound structure of an engineered metal-dependent protein trimer, TriCyt1 Descriptor: CALCIUM ION, COPPER (II) ION, HEME C, ... Authors: Tezcan, F.A, Kakkis, A. Deposit date: 2020-06-02 Release date: 2020-09-16 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.505 Å) Cite: Metal-Templated Design of Chemically Switchable Protein Assemblies with High-Affinity Coordination Sites. Angew.Chem.Int.Ed.Engl., 59, 2020
7D9Y	DNA binding domain of human DNA Ligase IV mutant - A3V Descriptor: DNA ligase 4 Authors: Maddi, E.R, Raghavan, S.C, Natesh, R. Deposit date: 2020-10-14 Release date: 2021-02-24 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.76 Å) Cite: Hypomorphic mutations in human DNA ligase IV lead to compromised DNA binding efficiency, hydrophobicity and thermal stability. Protein Eng.Des.Sel., 34, 2021
6X9A	Structure of proline utilization A with trans-4-hydroxy-D-proline bound in the L-glutamate-gamma-semialdehyde dehydrogenase active site Descriptor: (4S)-4-hydroxy-D-proline, Bifunctional protein PutA, DI(HYDROXYETHYL)ETHER, ... Authors: Tanner, J.J, Campbell, A.C. Deposit date: 2020-06-02 Release date: 2020-12-30 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.41 Å) Cite: Structural analysis of prolines and hydroxyprolines binding to the l-glutamate-gamma-semialdehyde dehydrogenase active site of bifunctional proline utilization A. Arch.Biochem.Biophys., 698, 2020
6LH7	Crystal Structure of Vibrio cholerae Methionine Aminopeptidase with Partially Occupied Metals Descriptor: GLYCEROL, Methionine aminopeptidase, NICKEL (II) ION, ... Authors: Pillalamarri, V, Addlagatta, A. Deposit date: 2019-12-06 Release date: 2020-12-02 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.473 Å) Cite: Methionine aminopeptidases with short sequence inserts within the catalytic domain are differentially inhibited: Structural and biochemical studies of three proteins from Vibrio spp. Eur.J.Med.Chem., 209, 2020
5AGV	The sliding clamp of Mycobacterium tuberculosis in complex with a natural product. Descriptor: (R,R)-2,3-BUTANEDIOL, CALCIUM ION, CYCLOHEXYL GRISELIMYCIN, ... Authors: Lukat, P, Kling, A, Heinz, D.W, Mueller, R. Deposit date: 2015-02-03 Release date: 2015-06-03 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.93 Å) Cite: Antibiotics. Targeting Dnan for Tuberculosis Therapy Using Novel Griselimycins. Science, 348, 2015
7D8H	CRTC1 pSer64 peptide in complex with 14-3-3 zeta Descriptor: 14-3-3 protein zeta/delta, CRTC1 pSer64 peptide Authors: Chen, H, Zhang, H, Xiang, S. Deposit date: 2020-10-08 Release date: 2021-02-24 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.42 Å) Cite: Structural Insights into the Interaction Between CRTCs and 14-3-3. J.Mol.Biol., 433, 2021
6XMK	1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j Descriptor: (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL Authors: Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. Deposit date: 2020-06-30 Release date: 2020-07-08 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.7 Å) Cite: 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice. Sci Transl Med, 12, 2020
6LHW	Structure of N-terminal and C-terminal domains of FANCA Descriptor: Fanconi anemia complementation group A Authors: Jeong, E, Lee, S, Shin, J, Kim, Y, Kim, J, Scharer, O, Kim, Y, Kim, H, Cho, Y. Deposit date: 2019-12-10 Release date: 2020-03-25 Last modified: 2024-03-27 Method: ELECTRON MICROSCOPY (4.84 Å) Cite: Structural basis of the fanconi anemia-associated mutations within the FANCA and FANCG complex. Nucleic Acids Res., 48, 2020
4ZTI	Ebola virus nucleoprotein bound to VP35 chaperoning peptide P212121 Descriptor: Polymerase cofactor VP35,Nucleoprotein Authors: Kirchdoerfer, R.N, Abelson, D.M, Saphire, E.O. Deposit date: 2015-05-14 Release date: 2015-05-27 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Ebola virus nucleoprotein bound to VP35 chaperoning peptide P212121 to be published
6L50	Crystal structure of Zika NS2B-NS3 protease with compound 16 Descriptor: 2-sulfanylidene-1,3-thiazolidin-4-one, NS3 protease, Serine protease subunit NS2B Authors: Quek, J.P. Deposit date: 2019-10-21 Release date: 2020-07-15 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Identification and structural characterization of small molecule fragments targeting Zika virus NS2B-NS3 protease. Antiviral Res., 175, 2020
6XP3	Structure of human PYCR1 complexed with cyclopentanecarboxylic acid Descriptor: Pyrroline-5-carboxylate reductase 1, mitochondrial, SULFATE ION, ... Authors: Tanner, J.J, Bogner, A.N. Deposit date: 2020-07-07 Release date: 2020-11-04 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.93 Å) Cite: In crystallo screening for proline analog inhibitors of the proline cycle enzyme PYCR1. J.Biol.Chem., 295, 2020
7DQ6	Crystal structure of HitB in complex with (S)-beta-3-Br-phenylalanine sulfamoyladenosine Descriptor: CALCIUM ION, Putative ATP-dependent b-aminoacyl-ACP synthetase, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[(3S)-3-azanyl-3-(3-bromophenyl)propanoyl]sulfamate Authors: Kudo, F, Takahashi, S, Miyanaga, A, Nakazawa, Y, Eguchi, T. Deposit date: 2020-12-22 Release date: 2021-03-03 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Mutational Biosynthesis of Hitachimycin Analogs Controlled by the beta-Amino Acid-Selective Adenylation Enzyme HitB. Acs Chem.Biol., 16, 2021
6XCB	Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 20 Descriptor: Botulinum neurotoxin type A, N-hydroxy-6-sulfanylhexanamide, ZINC ION Authors: Tararina, M.A, Allen, K.N. Deposit date: 2020-06-08 Release date: 2020-09-23 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.74 Å) Cite: Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A. J.Med.Chem., 63, 2020
4ZV1	An ancestral arginine-binding protein bound to arginine Descriptor: ARGININE, AncQR Authors: Clifton, B.E, Carr, P.D, Jackson, C.J. Deposit date: 2015-05-18 Release date: 2016-02-03 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.52 Å) Cite: Ancestral Protein Reconstruction Yields Insights into Adaptive Evolution of Binding Specificity in Solute-Binding Proteins. Cell Chem Biol, 23, 2016
6XPT	Nucleoside Diphosphate Kinase from Aspergillus fumgiatus Af293 bound to UDP Descriptor: MAGNESIUM ION, Nucleoside diphosphate kinase, URIDINE-5'-DIPHOSPHATE Authors: Nguyen, S, Bruning, J.B. Deposit date: 2020-07-09 Release date: 2020-11-04 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Nucleoside selectivity of Aspergillus fumigatus nucleoside-diphosphate kinase. Febs J., 288, 2021
7DQ5	Crystal structure of HitB in complex with (S)-beta-phenylalanine sulfamoyladenosine Descriptor: CALCIUM ION, Putative ATP-dependent b-aminoacyl-ACP synthetase, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-phenyl-propanoyl]sulfamate Authors: Kudo, F, Takahashi, S, Miyanaga, A, Nakazawa, Y, Eguchi, T. Deposit date: 2020-12-22 Release date: 2021-03-03 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.45 Å) Cite: Mutational Biosynthesis of Hitachimycin Analogs Controlled by the beta-Amino Acid-Selective Adenylation Enzyme HitB. Acs Chem.Biol., 16, 2021

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