4S29
 
 | | Crystal structure of Arabidopsis thaliana ThiC with bound imidazole ribonucleotide and Fe | | Descriptor: | 1,4-BUTANEDIOL, 1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole, FE (II) ION, ... | | Authors: | Fenwick, M.K, Mehta, A.P, Zhang, Y, Abdelwahed, S, Begley, T.P, Ealick, S.E. | | Deposit date: | 2015-01-19 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.382 Å) | | Cite: | Non-canonical active site architecture of the radical SAM thiamin pyrimidine synthase.
Nat Commun, 6
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6DJE
 | | Crystal structure of Tdp1 catalytic domain in complex with Sigma Aldrich compound CDS010292 | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxy-8-(propan-2-yl)quinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-05-25 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.705 Å) | | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening.
Nucleic Acids Res., 47, 2019
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5MVS
 | | Crystal structure of Dot1L in complex with adenosine and inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] | | Descriptor: | ADENOSINE, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | | Deposit date: | 2017-01-17 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
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5MW6
 | | Crystal structure of the BCL6 BTB-domain with compound 1 | | Descriptor: | 5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine, B-cell lymphoma 6 protein | | Authors: | Davies, D.R, Kessler, D. | | Deposit date: | 2017-01-18 | | Release date: | 2017-10-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6.
Cell Rep, 20, 2017
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8XGV
 | | Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction (PPI) Inhibitors | | Descriptor: | (2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid, ACETATE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Otake, K, Hara, Y, Ubukata, M, Inoue, M, Nagahashi, N, Motoda, D, Ogawa, N, Hantani, Y, Hantani, R, Adachi, T, Nomura, A, Yamaguchi, K, Maekawa, M, Mamada, H, Motomura, T, Sato, M, Harada, K. | | Deposit date: | 2023-12-15 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction Inhibitors.
J.Med.Chem., 67, 2024
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6VG8
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5LA1
 | | The mechanism by which arabinoxylanases can recognise highly decorated xylans | | Descriptor: | CALCIUM ION, Carbohydrate binding family 6, TRIS-HYDROXYMETHYL-METHYL-AMMONIUM, ... | | Authors: | Basle, A, Labourel, A, Cuskin, F, Jackson, A, Crouch, L, Rogowski, A, Gilbert, H. | | Deposit date: | 2016-06-13 | | Release date: | 2016-08-31 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Mechanism by Which Arabinoxylanases Can Recognize Highly Decorated Xylans.
J.Biol.Chem., 291, 2016
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6VBI
 | | crystal structure of PDE5 in complex with a non-competitive inhibitor | | Descriptor: | (13bS)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, cGMP-specific 3',5'-cyclic phosphodiesterase | | Authors: | Ke, H, Luo, H.B. | | Deposit date: | 2019-12-18 | | Release date: | 2021-01-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.30000758 Å) | | Cite: | Identification of a novel allosteric pocket and its regulation mechanism
To Be Published
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6DLF
 | | Crystal structure of NTRI homodimer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Neurotrimin | | Authors: | Ranaivoson, F.M, Turk, L.S, Ozkan, E, Montelione, G.T, Comoletti, D. | | Deposit date: | 2018-06-01 | | Release date: | 2019-04-10 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.446 Å) | | Cite: | Structure of a heterodimer of neuronal cell surface proteins
Structure, 2019
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6JD7
 | | Crystal structure of anti-CRISPR protein AcrIIC2 dimer | | Descriptor: | ACETATE ION, AcrIIC2, MAGNESIUM ION | | Authors: | Cheng, Z, Huang, X, Sun, W, Wang, Y.L. | | Deposit date: | 2019-01-31 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Inhibition of CRISPR-Cas9 ribonucleoprotein complex assembly by anti-CRISPR AcrIIC2.
Nat Commun, 10, 2019
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5DRY
 | | Crystal structure of Dot1L in complex with inhibitor CPD3 [N-(1-(2-chlorophenyl)-1H-indol-6-yl)-2-(2-(5-(2-chlorophenyl)-1H-tetrazol-1-yl)acetyl)hydrazinecarboxamide] | | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, N-[1-(2-chlorophenyl)-1H-indol-6-yl]-2-{[5-(2-chlorophenyl)-1H-tetrazol-1-yl]acetyl}hydrazinecarboxamide, ... | | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | | Deposit date: | 2015-09-16 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
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6JDV
 | | Crystal structure of Nme1Cas9 in complex with sgRNA and target DNA (ATATGATT PAM) in catalytic state | | Descriptor: | 1,2-ETHANEDIOL, CRISPR-associated endonuclease Cas9, MAGNESIUM ION, ... | | Authors: | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | | Deposit date: | 2019-02-02 | | Release date: | 2019-11-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States.
Mol.Cell, 76, 2019
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6VGE
 | | Crystal structure of the DNA binding domains of human transcription factor ERG, human Runx2 bound to core binding factor beta (Cbfb), in complex with 16mer DNA CAGAGGATGTGGCTTC | | Descriptor: | Core-binding factor subunit beta, DNA (5'-D(P*CP*AP*GP*AP*GP*GP*AP*TP*GP*TP*GP*GP*CP*TP*TP*C)-3'), DNA (5'-D(P*GP*AP*AP*GP*CP*CP*AP*CP*AP*TP*CP*CP*TP*CP*TP*G)-3'), ... | | Authors: | Hou, C, Tsodikov, O.V. | | Deposit date: | 2020-01-07 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (4.25 Å) | | Cite: | Allosteric interference in oncogenic FLI1 and ERG transactions by mithramycins.
Structure, 29, 2021
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5OGB
 | | Human Cellular Retinoic Acid Binding Protein II (CRABPII) with bound synthetic retinoid DC360. | | Descriptor: | 4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid, Cellular retinoic acid-binding protein 2 | | Authors: | Chisholm, D, Tomlinson, C, Whiting, A, Pohl, E. | | Deposit date: | 2017-07-12 | | Release date: | 2018-10-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fluorescent Retinoic Acid Analogues as Probes for Biochemical and Intracellular Characterization of Retinoid Signaling Pathways.
Acs Chem.Biol., 14, 2019
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5KX9
 | | Selective Small Molecule Inhibition of the FMN Riboswitch | | Descriptor: | (6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | | Authors: | Fischmann, T.O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Atomic resolution mechanistic studies of ribocil: A highly selective unnatural ligand mimic of the E. coli FMN riboswitch.
Rna Biol., 13, 2016
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5KLG
 | | Structure of CavAb(W195Y) in complex with Br-dihydropyridine derivative UK-59811 | | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, Ion transport protein, ... | | Authors: | Tang, L, Gamal EL-Din, T.M, Swanson, T.M, Pryde, D.C, Scheuer, T, Zheng, N, Catterall, W.A. | | Deposit date: | 2016-06-24 | | Release date: | 2016-08-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structural basis for inhibition of a voltage-gated Ca(2+) channel by Ca(2+) antagonist drugs.
Nature, 537, 2016
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5KYB
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5KNJ
 | | Pseudokinase Domain of MLKL bound to Compound 1. | | Descriptor: | 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea, Mixed lineage kinase domain-like protein | | Authors: | Marcotte, D.J. | | Deposit date: | 2016-06-28 | | Release date: | 2016-11-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis.
Plos One, 11, 2016
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4RNR
 | | Crystal structure of broadly neutralizing anti-HIV antibody PGT130 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PGT130 Heavy Chain, PGT130 Light Chain | | Authors: | Kong, L, Wilson, I.A. | | Deposit date: | 2014-10-24 | | Release date: | 2014-11-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.758 Å) | | Cite: | Two Classes of Broadly Neutralizing Antibodies within a Single Lineage Directed to the High-Mannose Patch of HIV Envelope.
J.Virol., 89, 2015
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6V4V
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8AHK
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5E4O
 | | Human transthyretin (TTR) complexed with (Z)-((3,4-Dichloro-phenyl)-methyleneaminooxy)-acetic acid | | Descriptor: | ({(Z)-[(3,4-dichlorophenyl)(phenyl)methylidene]amino}oxy)acetic acid, Transthyretin | | Authors: | Ciccone, L, Savko, M, Nencetti, S, Rossello, A, Orlandini, E, Stura, E.A. | | Deposit date: | 2015-10-06 | | Release date: | 2016-03-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Synthesis and structural analysis of halogen substituted fibril formation inhibitors of Human Transthyretin (TTR).
J Enzyme Inhib Med Chem, 31, 2016
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6URS
 | | Sleeping Beauty transposase PAI subdomain mutant - H19Y | | Descriptor: | Sleeping Beauty transposase PAI subdomain | | Authors: | Nesmelova, I.V, Leighton, G.O, Yan, C, Lustig, J, Corona, R.I, Guo, J.T, Ivics, Z. | | Deposit date: | 2019-10-24 | | Release date: | 2020-10-28 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | H19Y mutation in the primary DNA-recognition subdomain of the Sleeping Beauty transposase improves structural stability, transposon DNA-binding and transposition
To Be Published
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7DPM
 | | Crystal structure of SARS-CoV-2 Spike RBD in complex with MW06 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, ... | | Authors: | Wang, J, Jiao, S, Wang, R, Zhang, J, Zhang, M, Wang, M. | | Deposit date: | 2020-12-20 | | Release date: | 2021-02-17 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.304 Å) | | Cite: | Characterization of MW06, a human monoclonal antibody with cross-neutralization activity against both SARS-CoV-2 and SARS-CoV.
Mabs, 13, 2021
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6CCR
 | | Selenomethionyl derivative of a GID4 fragment | | Descriptor: | Glucose-induced degradation protein 4 homolog, UNKNOWN ATOM OR ION | | Authors: | Dong, C, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-07 | | Release date: | 2018-04-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Molecular basis of GID4-mediated recognition of degrons for the Pro/N-end rule pathway.
Nat. Chem. Biol., 14, 2018
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