7G8W
 
 | | ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1416193393 | | Descriptor: | 4-(5-methyl-1H-pyrazol-4-yl)piperidine, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2023-06-22 | | Release date: | 2023-07-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.939 Å) | | Cite: | ARHGEF2 PanDDA analysis group deposition
To Be Published
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6OQI
 | | CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine) | | Descriptor: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 2 | | Authors: | Murray, J.M. | | Deposit date: | 2019-04-26 | | Release date: | 2020-07-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
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6WTN
 | | Human JAK2 JH1 domain in complex with Ruxolitinib | | Descriptor: | (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, 1,2-ETHANEDIOL, Tyrosine-protein kinase JAK2 | | Authors: | Yu, S, Nithianantham, S, Fischer, M. | | Deposit date: | 2020-05-03 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia.
Blood, 138, 2021
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407D
 | | STRUCTURAL BASIS FOR RECOGNITION OF A-T AND T-A BASE PAIRS IN THE MINOR GROOVE OF B-DNA | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA (5'-D(*CP*CP*AP*GP*TP*AP*CP*TP*GP*G)-3'), ~{N}-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-4-oxidanyl-pyrrol-3-yl]-1-methyl-imidazole-2-carboxamide | | Authors: | Rees, D.C. | | Deposit date: | 1998-06-24 | | Release date: | 1998-10-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A structural basis for recognition of A.T and T.A base pairs in the minor groove of B-DNA.
Science, 282, 1998
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4B49
 | | 1.15 A Structure of Lysozyme Crystallized without 2-methyl-2,4- pentanediol | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, LYSOZYME C | | Authors: | Jakoncic, J, Berger, J, Stauber, M, Axelbaum, A, Asherie, N. | | Deposit date: | 2012-07-28 | | Release date: | 2012-08-22 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Crystallization of Lysozyme with (R)-, (S)- and (Rs)-2-Methyl-2,4-Pentanediol
Acta Crystallogr.,Sect.D, 71, 2015
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6R3E
 | | Human DNMT3B PWWP domain in complex with triisopropanolamine | | Descriptor: | DNA (cytosine-5)-methyltransferase 3B,DNA (cytosine-5)-methyltransferase 3B, SULFATE ION, Triisopropanolamine | | Authors: | Rondelet, G, Dal Maso, T, Wouters, J. | | Deposit date: | 2019-03-20 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.269 Å) | | Cite: | Targeting PWWP domain of DNMT3B for epigenetic cancer therapy: identification and structural characterization of potential protein-protein interaction inhibitors
To be published
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3U67
 | | Crystal structure of the N-terminal domain of Hsp90 from Leishmania major(LmjF33.0312)in complex with ADP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Heat shock protein 83-1, ... | | Authors: | Pizarro, J.C, Wernimont, A.K, Hutchinson, A, Mackenzie, F, Fairlamb, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Ferguson, M.A.J, Hui, R, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-10-12 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 2013
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3RG2
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5PAO
 | | Crystal Structure of Factor VIIa in complex with (2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide;hydrobromide | | Descriptor: | (2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Stihle, M, Mayweg, A, Roever, S, Rudolph, M.G. | | Deposit date: | 2016-11-10 | | Release date: | 2017-06-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal Structure of a Factor VIIa complex
To be published
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3R0Y
 | | Crystal Structures of Multidrug-resistant HIV-1 Protease in Complex with Mechanism-Based Aspartyl Protease Inhibitors | | Descriptor: | Multidrug-resistant clinical isolate 769 HIV-1 Protease, N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-phenyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide | | Authors: | Yedidi, R.S, Gupta, D, Liu, Z, Brunzelle, J, Kovari, I.A, Woster, P.M, Kovari, L.C. | | Deposit date: | 2011-03-09 | | Release date: | 2012-04-04 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structures of multidrug-resistant HIV-1 protease in complex with two potent anti-malarial compounds.
Biochem.Biophys.Res.Commun., 421, 2012
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4BJQ
 | | Crystal structure of E. coli penicillin binding protein 3, domain V88- S165 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, PENICILLIN BINDING PROTEIN TRANSPEPTIDASE DOMAIN PROTEIN, SULFATE ION | | Authors: | Sauvage, E, Joris, M, Herman, R, Kerff, F, Rocaboy, M, Charlier, P. | | Deposit date: | 2013-04-19 | | Release date: | 2014-05-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of Penicillin-Binding Protein 3 (Pbp3) from Escherichia Coli.
Plos One, 9, 2014
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4B1U
 | | Structure of the Phactr1 RPEL domain and RPEL motif directed assemblies with G-actin reveal the molecular basis for actin binding cooperativity. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACTIN, ALPHA SKELETAL MUSCLE, ... | | Authors: | Mouilleron, S, Wiezlak, M, O'Reilly, N, Treisman, R, McDonald, N.Q. | | Deposit date: | 2012-07-12 | | Release date: | 2013-07-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of the Phactr1 RPEL domain and RPEL motif complexes with G-actin reveal the molecular basis for actin binding cooperativity.
Structure, 20, 2012
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2I3W
 | | Measurement of conformational changes accompanying desensitization in an ionotropic glutamate receptor: Structure of S729C mutant | | Descriptor: | GLUTAMATE RECEPTOR SUBUNIT 2, GLUTAMIC ACID | | Authors: | Armstrong, N, Jasti, J, Beich-Frandsen, M, Gouaux, E. | | Deposit date: | 2006-08-21 | | Release date: | 2006-10-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Measurement of Conformational Changes accompanying Desensitization in an Ionotropic Glutamate Receptor.
Cell(Cambridge,Mass.), 127, 2006
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3ZVY
 | | PHD finger of human UHRF1 in complex with unmodified histone H3 N- terminal tail | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, E3 UBIQUITIN-PROTEIN LIGASE UHRF1, ... | | Authors: | Lallous, N, Birck, C, Mc Ewen, A.G, Legrand, P, Samama, J.P. | | Deposit date: | 2011-07-28 | | Release date: | 2011-12-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The Phd Finger of Human Uhrf1 Reveals a New Subgroup of Unmethylated Histone H3 Tail Readers.
Plos One, 6, 2011
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4C1X
 | | Carbohydrate binding domain from Streptococcus pneumoniae NanA sialidase complexed with 6'-sialyllactose | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, SIALIDASE A | | Authors: | Yang, L, Connaris, H, Potter, J.A, Taylor, G.L. | | Deposit date: | 2013-08-14 | | Release date: | 2014-09-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structural Characterization of the Carbohydrate-Binding Module of Nana Sialidase, a Pneumococcal Virulence Factor.
Bmc Struct.Biol., 15, 2015
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2JHG
 | | Structural evidence for a ligand coordination switch in liver alcohol dehydrogenase | | Descriptor: | 2-METHYLPROPANAMIDE, ALCOHOL DEHYDROGENASE E CHAIN, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Meijers, R, Adolph, H.W, Dauter, Z, Wilson, K.S, Lamzin, V.S, Cedergren-Zeppezauer, E.S. | | Deposit date: | 2007-02-22 | | Release date: | 2007-04-24 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural Evidence for a Ligand Coordination Switch in Liver Alcohol Dehydrogenase
Biochemistry, 46, 2007
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4BMX
 | | Native structure of futalosine hydrolase of Helicobacter pylori strain 26695 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENINE, MTA/SAH NUCLEOSIDASE | | Authors: | Kim, R.Q, Offen, W.A, Stubbs, K.A, Davies, G.J. | | Deposit date: | 2013-05-12 | | Release date: | 2013-09-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural Enzymology of Helicobacter Pylori Methylthioadenosine Nucleosidase in the Futalosine Pathway
Acta Crystallogr.,Sect.D, 70, 2014
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3P7B
 | | p38 inhibitor-bound | | Descriptor: | 1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Moffett, K.K, Namboodiri, H. | | Deposit date: | 2010-10-12 | | Release date: | 2011-10-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
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4KWL
 | | Rat cysteine dioxygenase with 3-mercaptopropionic acid persulfide bound | | Descriptor: | 3-disulfanylpropanoic acid, Cysteine dioxygenase type 1, FE (II) ION | | Authors: | Souness, R.J, Wilbanks, S.M, Jameson, G.B, Jameson, G.N.L. | | Deposit date: | 2013-05-24 | | Release date: | 2013-10-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Mechanistic implications of persulfenate and persulfide binding in the active site of cysteine dioxygenase.
Biochemistry, 52, 2013
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4COT
 | | The importance of the Abn2 calcium cluster in the endo-1,5- arabinanase activity from Bacillus subtilis | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, EXTRACELLULAR ENDO-ALPHA-(1->5)-L-ARABINANASE 2, NICKEL (II) ION | | Authors: | McVey, C.E, Ferreira, M.J, Correia, B, Lahiri, S, deSanctis, D, Carrondo, M.A, Lindley, P.F, de Sa-Nogueira, I, Soares, C.M, Bento, I. | | Deposit date: | 2014-01-31 | | Release date: | 2014-03-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Importance of the Abn2 Calcium Cluster in the Endo-1,5-Arabinanase Activity from Bacillus Subtilis.
J.Biol.Inorg.Chem., 19, 2014
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6RLL
 | | CRYSTAL STRUCTURE OF THE HUMAN PRMT5:MEP50 COMPLEX with JNJ44064146 | | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5 | | Authors: | Brown, D.G, Robinson, C.M, Pande, V. | | Deposit date: | 2019-05-02 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | A chemical probe for the methyl transferase PRMT5 with a novel
binding mode
To Be Published
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6XQW
 | | Crystal Structure of MaliM03 Fab in complex with Pfmsp1-19 | | Descriptor: | MaliM03 Fab Heavy Chain, MaliM03 Fab Light Chain, Pfmsp1-19 | | Authors: | Singh, S, Pancera, M. | | Deposit date: | 2020-07-10 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.991 Å) | | Cite: | Multimeric antibodies from antigen-specific human IgM+ memory B cells restrict Plasmodium parasites.
J.Exp.Med., 218, 2021
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6ORO
 | | Modified BG505 SOSIP-based immunogen RC1 in complex with the elicited V3-glycan patch antibody Ab874NHP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ab874NHP antibody Fab heavy chain, ... | | Authors: | Abernathy, M.E, Gristick, H.B, Bjorkman, P.J. | | Deposit date: | 2019-04-30 | | Release date: | 2019-06-12 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Immunization expands B cells specific to HIV-1 V3 glycan in mice and macaques.
Nature, 570, 2019
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6RNY
 | | PFV intasome - nucleosome strand transfer complex | | Descriptor: | DNA (108-MER), DNA (128-MER), DNA (33-MER), ... | | Authors: | Pye, V.E, Renault, L, Maskell, D.P, Cherepanov, P, Costa, A. | | Deposit date: | 2019-05-09 | | Release date: | 2019-09-25 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Retroviral integration into nucleosomes through DNA looping and sliding along the histone octamer.
Nat Commun, 10, 2019
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4D07
 | | DYNLL2 dynein light chain binds to an extended, unstructured linear motif of myosin 5a tail | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, COBALT (II) ION, DYNEIN LIGHT CHAIN 2, ... | | Authors: | Bodor, A, Radnai, L, Hetenyi, C, Rapali, P, Lang, A, Kover, K.E, Perczel, A, Wahlgren, W.Y, Katona, G, Nyitray, L. | | Deposit date: | 2014-04-24 | | Release date: | 2014-10-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Dynll2 Dynein Light Chain Binds to an Extended Linear Motif of Myosin 5A Tail that Has Structural Plasticity.
Biochemistry, 53, 2014
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