8Q5P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8q5p by Molmil](/molmil-images/mine/8q5p) | Structure of the lysine methyltransferase SETD2 in complex with a peptide derived from human tyrosine kinase ACK1 | Descriptor: | Activated CDC42 kinase 1, Histone-lysine N-methyltransferase SETD2, S-ADENOSYLMETHIONINE, ... | Authors: | Mechaly, A, Le Coadou, L, Dupret, J.M, Haouz, A, Rodrigues Lima, F. | Deposit date: | 2023-08-09 | Release date: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.814 Å) | Cite: | Structural and enzymatic evidence for the methylation of the ACK1 tyrosine kinase by the histone lysine methyltransferase SETD2. Biochem.Biophys.Res.Commun., 695, 2024
|
|
4HV7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hv7 by Molmil](/molmil-images/mine/4hv7) | Structure of ricin A chain bound with N-(N-(pterin-7-yl)carbonylglycyl)glycine | Descriptor: | 2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]ethanoic acid, MALONIC ACID, Ricin, ... | Authors: | Jasheway, K.R, Monzingo, A.F, Saito, R, Pruet, J.M, Manzano, L.A, Wiget, P.A, Anslyn, E.V, Robertus, J.D. | Deposit date: | 2012-11-05 | Release date: | 2012-12-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.869 Å) | Cite: | Peptide-conjugated pterins as inhibitors of ricin toxin A. J.Med.Chem., 56, 2013
|
|
4I1K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i1k by Molmil](/molmil-images/mine/4i1k) | Crystal Structure of VRN1 (Residues 208-341) | Descriptor: | B3 domain-containing transcription factor VRN1, CHLORIDE ION | Authors: | King, G, Chanson, A.H, McCallum, E.J, Ohme-Takagi, M, Byriel, K, Hill, J.M, Martin, J.L, Mylne, J.S. | Deposit date: | 2012-11-21 | Release date: | 2012-12-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Arabidopsis B3 Domain Protein VERNALIZATION1 (VRN1) Is Involved in Processes Essential for Development, with Structural and Mutational Studies Revealing Its DNA-binding Surface. J.Biol.Chem., 288, 2013
|
|
4HUO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4huo by Molmil](/molmil-images/mine/4huo) | Structure of Ricin A chain bound with N-(N-(pterin-7-yl)carbonylglycyl)-L-phenylalanine | Descriptor: | N-[(2-amino-4-oxo-1,4-dihydropteridin-7-yl)carbonyl]glycyl-L-phenylalanine, Ricin | Authors: | Jasheway, K.R, Monzingo, A.F, Saito, R, Pruet, J.M, Manzano, L.A, Wiget, P.A, Anslyn, E.V, Robertus, J.D. | Deposit date: | 2012-11-02 | Release date: | 2012-12-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Peptide-conjugated pterins as inhibitors of ricin toxin A. J.Med.Chem., 56, 2013
|
|
6P59
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p59 by Molmil](/molmil-images/mine/6p59) | Crystal structure of SIVrcm Vif-CBFbeta-ELOB-ELOC complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Core-binding factor subunit beta, Elongin-B, ... | Authors: | Binning, J.M, Chesarino, N.M, Emerman, M, Gross, J.D. | Deposit date: | 2019-05-29 | Release date: | 2019-12-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.942214 Å) | Cite: | Structural Basis for a Species-Specific Determinant of an SIV Vif Protein toward Hominid APOBEC3G Antagonism. Cell Host Microbe, 26, 2019
|
|
8R2G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8r2g by Molmil](/molmil-images/mine/8r2g) | Crystal structure of a BRCA2-DMC1 complex | Descriptor: | Breast cancer type 2 susceptibility protein, Meiotic recombination protein DMC1/LIM15 homolog | Authors: | Dunce, J.M, Davies, O.R. | Deposit date: | 2023-11-05 | Release date: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | Crystal structure of a BRCA2-DMC1 complex To Be Published
|
|
4ICN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4icn by Molmil](/molmil-images/mine/4icn) | Dihydrodipicolinate synthase from shewanella benthica | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIHYDRODIPICOLINATE SYNTHASE, ... | Authors: | Wubben, J.M, Paxman, J.J, Dogovski, C, Parker, M.W, Perugini, M.A. | Deposit date: | 2012-12-10 | Release date: | 2013-12-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Cold enzymology offers insight into molecular evolution in quaternary structure To be Published
|
|
4ID0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4id0 by Molmil](/molmil-images/mine/4id0) | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target EFI-900011, with bound glutathione sulfinic acid (gso2h) and acetate | Descriptor: | ACETATE ION, GLYCEROL, Glutathione S-transferase-like protein YibF, ... | Authors: | Vetting, M.W, Sauder, J.M, Morisco, L.L, Wasserman, S.R, Sojitra, S, Imker, H.J, Burley, S.K, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-12-11 | Release date: | 2012-12-26 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target EFI-900011, with bound glutathione sulfinic acid (gso2h) and acetate To be Published
|
|
5QCS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qcs by Molmil](/molmil-images/mine/5qcs) | Crystal structure of BACE complex with BMC024 | Descriptor: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
4IBP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ibp by Molmil](/molmil-images/mine/4ibp) | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target EFI-900011, with bound glutathione | Descriptor: | GLUTATHIONE, Glutathione S-transferase-like protein YibF, SULFATE ION | Authors: | Vetting, M.W, Sauder, J.M, Morisco, L.L, Wasserman, S.R, Sojitra, S, Imker, H.J, Burley, S.K, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-12-09 | Release date: | 2012-12-26 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target IFI-900011, with bound glutathione To be Published
|
|
6PK4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pk4 by Molmil](/molmil-images/mine/6pk4) | |
4ID3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4id3 by Molmil](/molmil-images/mine/4id3) | |
5QCW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qcw by Molmil](/molmil-images/mine/5qcw) | Crystal structure of BACE complex with BMC021 | Descriptor: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
8R60
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8r60 by Molmil](/molmil-images/mine/8r60) | 1918 H1N1 Viral polymerase heterotrimer in complex with 4 repeat serine-5 phosphorylated PolII peptide | Descriptor: | Polymerase acidic protein, Polymerase basic protein 2, RNA (5'-R(P*AP*GP*UP*AP*GP*AP*AP*AP*CP*AP*AP*GP*GP*CP*C)-3'), ... | Authors: | Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M. | Deposit date: | 2023-11-19 | Release date: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.23 Å) | Cite: | 1918 H1N1 Viral polymerase heterotrimer in complex with 4 repeat serine-5 phosphorylated PolII peptide To Be Published
|
|
5QD7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qd7 by Molmil](/molmil-images/mine/5qd7) | Crystal structure of BACE complex with BMC014 | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
6P7K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p7k by Molmil](/molmil-images/mine/6p7k) | Structure of HMG-CoA reductase from Burkholderia cenocepacia | Descriptor: | 3-hydroxy-3-methylglutaryl coenzyme A reductase, ADENOSINE-5'-DIPHOSPHATE, COENZYME A | Authors: | Walker, A.M, Peacock, R.B, Hicks, C.W, Dewing, S.M, Lewis, K.M, Abboud, J, Stewart, S.W.A, Kang, C, Watson, J.M. | Deposit date: | 2019-06-05 | Release date: | 2020-04-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.722 Å) | Cite: | Structural and Functional Characterization of Dynamic Oligomerization in Burkholderia cenocepacia HMG-CoA Reductase. Biochemistry, 58, 2019
|
|
6PGT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pgt by Molmil](/molmil-images/mine/6pgt) | Protein Tyrosine Phosphatase 1B (1-301), T177A mutant, vanadate bound state | Descriptor: | GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1, VANADATE ION | Authors: | Cui, D.S, Lipchock, J.M, Loria, J.P. | Deposit date: | 2019-06-24 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Uncovering the Molecular Interactions in the Catalytic Loop That Modulate the Conformational Dynamics in Protein Tyrosine Phosphatase 1B. J.Am.Chem.Soc., 141, 2019
|
|
6PHA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pha by Molmil](/molmil-images/mine/6pha) | Protein Tyrosine Phosphatase 1B (1-301), F182A mutant, vanadate bound state | Descriptor: | ACETATE ION, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1, ... | Authors: | Cui, D.S, Lipchock, J.M, Loria, J.P. | Deposit date: | 2019-06-25 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.299 Å) | Cite: | Uncovering the Molecular Interactions in the Catalytic Loop That Modulate the Conformational Dynamics in Protein Tyrosine Phosphatase 1B. J.Am.Chem.Soc., 141, 2019
|
|
5QCQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qcq by Molmil](/molmil-images/mine/5qcq) | Crystal structure of BACE complex with BMC025 | Descriptor: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
6PCW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pcw by Molmil](/molmil-images/mine/6pcw) | Human PIM1 bound to benzothiophene inhibitor 213 | Descriptor: | 4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide, GLYCEROL, Peptide, ... | Authors: | Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | Deposit date: | 2019-06-18 | Release date: | 2019-07-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | PIM1 bound to benzothiophene inhibitor To Be Published
|
|
4IHK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ihk by Molmil](/molmil-images/mine/4ihk) | Crystal structure of the Collagen VI alpha3 N5 domain R1061Q | Descriptor: | Collagen alpha3(VI) | Authors: | Mikolajek, H, Becker, A.K.A, Paulsson, M, Wagener, R, Werner, J.M. | Deposit date: | 2012-12-19 | Release date: | 2013-12-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | A structure of a collagen VI VWA domain displays N and C termini at opposite sides of the protein Structure, 22, 2014
|
|
4IJ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ij2 by Molmil](/molmil-images/mine/4ij2) | Human methemoglobin in complex with the second and third NEAT domains of IsdH from Staphylococcus aureus | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, Iron-regulated surface determinant protein H, ... | Authors: | Dickson, C.F, Jacques, D.A, Guss, J.M, Gell, D.A. | Deposit date: | 2012-12-21 | Release date: | 2013-12-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (4.24 Å) | Cite: | Structure of the Hemoglobin-IsdH Complex Reveals the Molecular Basis of Iron Capture by Staphylococcus aureus J.Biol.Chem., 289, 2014
|
|
6PK6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pk6 by Molmil](/molmil-images/mine/6pk6) | Human PRPF4B bound to benzothiophene inhibitor 329 | Descriptor: | 4-(5-{[(2-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog | Authors: | Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | Deposit date: | 2019-06-28 | Release date: | 2019-08-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | to be published To Be Published
|
|
8RIY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8riy by Molmil](/molmil-images/mine/8riy) | Human NUDT5 with ibrutinib derivative | Descriptor: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, ADP-sugar pyrophosphatase | Authors: | Balikci-Akil, E, Elkins, J.M, Huber, K.V.M. | Deposit date: | 2023-12-19 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.288 Å) | Cite: | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist. J.Med.Chem., 67, 2024
|
|
8R1J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8r1j by Molmil](/molmil-images/mine/8r1j) | Structure of avian H5N1 influenza A polymerase dimer in complex with human ANP32B. | Descriptor: | Acidic leucine-rich nuclear phosphoprotein 32 family member B, Polymerase acidic protein, Polymerase basic protein 2, ... | Authors: | Carrique, L, Staller, E, Keown, J.R, Fan, H, Fodor, E, Grimes, J.M. | Deposit date: | 2023-11-02 | Release date: | 2024-05-08 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structures of H5N1 influenza polymerase with ANP32B reveal mechanisms of genome replication and host adaptation. Nat Commun, 15, 2024
|
|