PDB: 30805 resultsInfo pagesStatus searchChemie searchBIRD

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5JHK	X-ray structure of neuropilin-1 b1 domain complexed with Arg-6 ligand. Descriptor: N-(benzenecarbonyl)glycyl-L-arginine, Neuropilin-1 Authors: Fotinou, C, Rana, R, Djordjevic, S, Yelland, T. Deposit date: 2016-04-21 Release date: 2017-05-24 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Architecture and hydration of the arginine-binding site of neuropilin-1. FEBS J., 285, 2018
5JHP	Crystal structure of the rice Topless related protein 2 (TPR2) N-terminal topless domain (1-209) L179A and I195A mutant in complex with rice D53 repressor EAR peptide motif Descriptor: Protein TPR1, The rice D53 EAR peptide (794-808) Authors: Ke, J, Ma, H, Gu, X, Brunzelle, J.S, Xu, H.E, Melcher, K. Deposit date: 2016-04-21 Release date: 2017-07-05 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (3.15 Å) Cite: A D53 repression motif induces oligomerization of TOPLESS corepressors and promotes assembly of a corepressor-nucleosome complex. Sci Adv, 3, 2017
8FUD	Crystal structure of Vps29 in complex with Chaetomium thermophilum Vps5 (71 to 80) Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, PHOSPHATE ION, ... Authors: Chen, K.-E, Collins, B. Deposit date: 2023-01-17 Release date: 2024-07-24 Method: X-RAY DIFFRACTION (1.68 Å) Cite: Molecular basis for the assembly of the Vps5-Vps17 SNX-BAR proteins with Retromer Biorxiv, 2024
8FRQ	LSD1-CoREST in complex with T14, long soaking Descriptor: Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-5-(3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanoyl)-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) Authors: Caroli, J, Mattevi, A. Deposit date: 2023-01-08 Release date: 2024-08-07 Method: X-RAY DIFFRACTION (2.89 Å) Cite: Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1 to be published
5J91	Structure of the Wild-type 70S E coli ribosome bound to Tigecycline Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1,4-DIAMINOBUTANE, ... Authors: Cocozaki, A, Ferguson, A. Deposit date: 2016-04-08 Release date: 2016-07-06 Last modified: 2016-08-03 Method: X-RAY DIFFRACTION (2.96 Å) Cite: Resistance mutations generate divergent antibiotic susceptibility profiles against translation inhibitors. Proc.Natl.Acad.Sci.USA, 113, 2016
8FRI	LSD1-CoREST in complex with AW4, short soaking Descriptor: Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-([1~1~,2~1~:2~3~,3~1~-terphenyl]-1~4~-yl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name) Authors: Caroli, J, Mattevi, A. Deposit date: 2023-01-07 Release date: 2024-08-07 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1 To Be Published
8GLO	Haemophilus parainfluenzae Holo HphA Descriptor: CHLORIDE ION, HEME B/C, Hemophilin Authors: Shin, H.E, Ng, D, Moraes, T.F. Deposit date: 2023-03-22 Release date: 2024-03-27 Last modified: 2024-07-03 Method: X-RAY DIFFRACTION (1.937 Å) Cite: Prevalence of Slam-dependent hemophilins in Gram-negative bacteria. J.Bacteriol., 206, 2024
5IVD	The alpha-esterase-7 carboxylesterase, E3, from the blowfly Lucilia cuprina: apo-enzyme qFit multi-conformer model Descriptor: Carboxylic ester hydrolase Authors: Correy, G.J, Jackson, C.J. Deposit date: 2016-03-20 Release date: 2016-06-15 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.71 Å) Cite: Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography. Structure, 24, 2016
8FSK	LSD1-CoREST in complex with T18, short soaking Descriptor: Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) Authors: Caroli, J, Mattevi, A. Deposit date: 2023-01-10 Release date: 2024-08-07 Method: X-RAY DIFFRACTION (3.13 Å) Cite: Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1 To Be Published
8GIN	Structure of Ternary Complex of mouse cGAS with dsDNA and Bound ATP: with 10mM Mg2+ and 0.015mM Mn2+ Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Cyclic GMP-AMP synthase, MAGNESIUM ION, ... Authors: Wu, S, Sohn, J. Deposit date: 2023-03-14 Release date: 2024-05-22 Last modified: 2024-05-29 Method: X-RAY DIFFRACTION (2.75 Å) Cite: The structural basis for 2'-5'/3'-5'-cGAMP synthesis by cGAS. Nat Commun, 15, 2024
5JNS	Crystal structure of human low molecular weight protein tyrosine phosphatase (LMPTP) type A complexed with phosphate Descriptor: DIMETHYL SULFOXIDE, Low molecular weight phosphotyrosine protein phosphatase, PHOSPHATE ION Authors: Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. Deposit date: 2016-04-30 Release date: 2017-03-29 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase. Nat. Chem. Biol., 13, 2017
5J2M	HIV-1 reverse transcriptase in complex with DNA and EFdA-triphosphate, a translocation-defective RT inhibitor Descriptor: 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate), DNA (27-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... Authors: Salie, Z.L, Kirby, K.A, Sarafianos, S.G. Deposit date: 2016-03-29 Release date: 2016-08-03 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.432 Å) Cite: Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA). Proc.Natl.Acad.Sci.USA, 113, 2016
5J3L	Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with 1-((2-cyclopentylethyl)sulfonyl)pyrrolidine at 1.66A resolution Descriptor: 1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine, HTH-type transcriptional regulator EthR Authors: Blaszczyk, M, Surade, S, Nikiforov, P.O, Abell, C, Blundell, T.L. Deposit date: 2016-03-31 Release date: 2017-03-29 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.66 Å) Cite: Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays. ACS Chem. Biol., 12, 2017
5J3P	Crystal structure of the catalytic domain of human tyrosyl DNA phosphodiesterase 2 Descriptor: GLYCEROL, MAGNESIUM ION, Tyrosyl-DNA phosphodiesterase 2 Authors: Hornyak, P, Pearl, L.H, Caldecott, K.W, Oliver, A.W. Deposit date: 2016-03-31 Release date: 2016-05-04 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (3.1 Å) Cite: Mode of action of DNA-competitive small molecule inhibitors of tyrosyl DNA phosphodiesterase 2. Biochem.J., 473, 2016
5J3Y	Crystal structure of S. pombe Dcp2:Dcp1 mRNA decapping complex Descriptor: mRNA decapping complex subunit 2, mRNA-decapping enzyme subunit 1 Authors: Valkov, E, Muthukumar, S, Chang, C.T, Jonas, S, Weichenrieder, O, Izaurralde, E. Deposit date: 2016-03-31 Release date: 2016-05-18 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (3.288 Å) Cite: Structure of the Dcp2-Dcp1 mRNA-decapping complex in the activated conformation. Nat.Struct.Mol.Biol., 23, 2016
5IZ1	Physcomitrella patens FBPase Descriptor: fructose-1,6-bisphosphatase Authors: Einsle, O, Guetle, D. Deposit date: 2016-03-24 Release date: 2016-06-08 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (3 Å) Cite: Chloroplast FBPase and SBPase are thioredoxin-linked enzymes with similar architecture but different evolutionary histories. Proc.Natl.Acad.Sci.USA, 113, 2016
5J0G	Monomeric Human Cu,Zn Superoxide dismutase, loops IV and VII deleted, apo form, circular permutant P7/8 Descriptor: OXIDOREDUCTASE,Superoxide dismutase [Cu-Zn] Authors: Wang, H, Lang, L, Logan, D, Danielsson, J, Oliveberg, M. Deposit date: 2016-03-28 Release date: 2017-02-01 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Tricking a Protein To Swap Strands. J. Am. Chem. Soc., 138, 2016
8G69	Wildtype PTP1b in complex with DES5743 Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline, MAGNESIUM ION, ... Authors: Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. Deposit date: 2023-02-14 Release date: 2023-04-26 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.53 Å) Cite: Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
5J1X	X-ray structure of neuropilin-1 b1 domain complexed with Arg-5 ligand. Descriptor: DIMETHYL SULFOXIDE, Neuropilin-1, N~2~-(tert-butoxycarbonyl)-L-arginine Authors: Fotinou, C, Rana, R, Djordjevic, S, Yelland, T. Deposit date: 2016-03-29 Release date: 2017-04-05 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Architecture and hydration of the arginine-binding site of neuropilin-1. FEBS J., 285, 2018
8G67	Wildtype PTP1b in complex with DES4884 Descriptor: 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... Authors: Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. Deposit date: 2023-02-14 Release date: 2023-04-26 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.53 Å) Cite: Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
5J2P	HIV-1 reverse transcriptase in complex with DNA that has incorporated EFdA-MP at the P-(post-translocation) site and a second EFdA-MP at the N-(pre-translocation) site Descriptor: 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate), DNA (27-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(6FM)P*(6FM))-3'), ... Authors: Salie, Z.L, Kirby, K.A, Sarafianos, S.G. Deposit date: 2016-03-29 Release date: 2016-08-03 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.53 Å) Cite: Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA). Proc.Natl.Acad.Sci.USA, 113, 2016
5J3E	Crystal Structure of Human THYN1 protein in complex with 5-methylcytosine containing DNA Descriptor: 5-methylcytosine containing DNA, Thymocyte nuclear protein 1, UNKNOWN ATOM OR ION Authors: Halabelian, L, Tempel, W, Li, Y, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) Deposit date: 2016-03-30 Release date: 2016-04-20 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Crystal Structure of Human THYN1 protein in complex with 5-methylcytosine containing DNA To be published
8G3W	MBP-Mcl1 in complex with ligand 28 Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Maltodextrin-binding protein, ... Authors: Miller, B.R, Shaffer, P. Deposit date: 2023-02-08 Release date: 2023-05-17 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.78 Å) Cite: Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies. J.Med.Chem., 66, 2023
5J4M	Crystal structure of shaft pilin SpaA from Lactobacillus rhamnosus GG - E269A/D295N double mutant Descriptor: Cell surface protein SpaA Authors: Chaurasia, P, Pratap, S, von Ossowski, I, Palva, A, Krishnan, V. Deposit date: 2016-04-01 Release date: 2016-07-20 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.99 Å) Cite: New insights about pilus formation in gut-adapted Lactobacillus rhamnosus GG from the crystal structure of the SpaA backbone-pilin subunit Sci Rep, 6, 2016
8ISC	Crystal structure of MV in complex with LLP Descriptor: Branched chain amino acid: 2-keto-4-methylthiobutyrate aminotransferase Authors: Li, Q, Zhu, Y.M, Gao, J, Wei, H.L, Han, X, Liu, W.D, Sun, Y.X. Deposit date: 2023-03-20 Release date: 2024-01-24 Method: X-RAY DIFFRACTION (2.27 Å) Cite: Crystal structure of MV in complex with LLP To Be Published

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