2XAS
 
 | | Crystal structure of LSD1-CoREST in complex with a tranylcypromine derivative (MC2580, 14e) | | Descriptor: | 3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)PHENYL]PROPANOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, LYSINE-SPECIFIC HISTONE DEMETHYLASE 1, ... | | Authors: | Binda, C, Valente, S, Romanenghi, M, Pilotto, S, Cirilli, R, Karytinos, A, Ciossani, G, Botrugno, O.A, Forneris, F, Tardugno, M, Edmondson, D.E, Minucci, S, Mattevi, A, Mai, A. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Biochemical, Structural, and Biological Evaluation of Tranylcypromine Derivatives as Inhibitors of Histone Demethylases Lsd1 and Lsd2.
J.Am.Chem.Soc., 132, 2010
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2W5L
 | | RNASE A-NADP COMPLEX | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, RIBONUCLEASE PANCREATIC | | Authors: | Chavali, G.B, Holloway, D.E, Baker, M.D, Acharya, K.R. | | Deposit date: | 2008-12-10 | | Release date: | 2009-02-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Influence of Naturally-Occurring 5'-Pyrophosphate-Linked Substituents on the Binding of Adenylic Inhibitors to Ribonuclease A: An X-Ray Crystallographic Study.
Biopolymers, 91, 2009
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2XAH
 | | Crystal structure of LSD1-CoREST in complex with (+)-trans-2- phenylcyclopropyl-1-amine | | Descriptor: | 3-PHENYLPROPANAL, FLAVIN-ADENINE DINUCLEOTIDE, LYSINE-SPECIFIC HISTONE DEMETHYLASE 1, ... | | Authors: | Binda, C, Valente, S, Romanenghi, M, Pilotto, S, Cirilli, R, Karytinos, A, Ciossani, G, Botrugno, O.A, Forneris, F, Tardugno, M, Edmondson, D.E, Minucci, S, Mattevi, A, Mai, A. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Biochemical, Structural, and Biological Evaluation of Tranylcypromine Derivatives as Inhibitors of Histone Demethylases Lsd1 and Lsd2.
J.Am.Chem.Soc., 132, 2010
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2XAJ
 | | Crystal structure of LSD1-CoREST in complex with (-)-trans-2- phenylcyclopropyl-1-amine | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, LYSINE-SPECIFIC HISTONE DEMETHYLASE 1, PHENYLETHYLENECARBOXYLIC ACID, ... | | Authors: | Binda, C, Valente, S, Romanenghi, M, Pilotto, S, Cirilli, R, Karytinos, A, Ciossani, G, Botrugno, O.A, Forneris, F, Tardugno, M, Edmondson, D.E, Minucci, S, Mattevi, A, Mai, A. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Biochemical, Structural, and Biological Evaluation of Tranylcypromine Derivatives as Inhibitors of Histone Demethylases Lsd1 and Lsd2.
J.Am.Chem.Soc., 132, 2010
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2QS3
 | | Crystal structure of the GluR5 ligand binding core dimer in complex with UBP316 at 1.76 Angstroms resolution | | Descriptor: | 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-5-phenylthiophene-2-carboxylic acid, CHLORIDE ION, Glutamate receptor, ... | | Authors: | Alushin, G.M, Jane, D.E, Mayer, M.L. | | Deposit date: | 2007-07-30 | | Release date: | 2008-08-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | ACET is a highly potent and specific kainate receptor antagonist: characterisation and effects on hippocampal mossy fibre function.
Neuropharmacology, 56, 2009
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2XGM
 | | Substrate and product analogues as human O-GlcNAc transferase inhibitors. | | Descriptor: | ALLOXAN, XCOGT | | Authors: | Dorfmueller, H.C, Borodkin, V.S, Blair, D.E, Pathak, S, Navratilova, I, van Aalten, D.M. | | Deposit date: | 2010-06-07 | | Release date: | 2010-08-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Substrate and Product Analogues as Human O-Glcnac Transferase Inhibitors.
Amino Acids, 40, 2011
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2XUC
 | | Natural product-guided discovery of a fungal chitinase inhibitor | | Descriptor: | 1-methyl-3-(N-methylcarbamimidoyl)urea, CHITINASE, CHLORIDE ION, ... | | Authors: | Rush, C.L, Schuttelkopf, A.W, Hurtado-Guerrero, R, Blair, D.E, Ibrahim, A.F.M, Desvergnes, S, Eggleston, I.M, van Aalten, D.M.F. | | Deposit date: | 2010-10-18 | | Release date: | 2010-10-27 | | Last modified: | 2019-01-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Natural Product-Guided Discovery of a Fungal Chitinase Inhibitor.
Chem.Biol., 17, 2010
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2XGS
 | | XcOGT in complex with C-UDP | | Descriptor: | 5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]URIDINE, XCOGT | | Authors: | Dorfmueller, H.C, Borodkin, V.S, Blair, D.E, Pathak, S, Navratilova, I, van Aalten, D.M. | | Deposit date: | 2010-06-07 | | Release date: | 2010-08-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Substrate and Product Analogues as Human O-Glcnac Transferase Inhibitors.
Amino Acids, 40, 2011
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6XUJ
 | | HumRadA1 in complex with 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine in P21212 | | Descriptor: | 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine, DNA repair and recombination protein RadA, PHOSPHATE ION | | Authors: | Marsh, M.E, Scott, D.E, Hyvonen, M. | | Deposit date: | 2020-01-20 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Optimising crystallographic systems for structure-guided drug discovery
To be published
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6XUF
 | | HumRadA1 in complex with 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine in P21 | | Descriptor: | 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine, DNA repair and recombination protein RadA, PHOSPHATE ION | | Authors: | Marsh, M.E, Scott, D.E, Hyvonen, M.E. | | Deposit date: | 2020-01-19 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.241 Å) | | Cite: | Optimising crystallographic systems for structure-guided drug discovery
To be published
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6XJK
 | | JAK2 JH2 in complex with JAK067 | | Descriptor: | 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | | Deposit date: | 2020-06-24 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.023508 Å) | | Cite: | Explicit Representation of Cation-pi Interactions in Force Fields with 1/r4 Nonbonded Terms.
J Chem Theory Comput, 16, 2020
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3DGP
 | | Crystal Structure of the complex between Tfb5 and the C-terminal domain of Tfb2 | | Descriptor: | RNA polymerase II transcription factor B subunit 2, RNA polymerase II transcription factor B subunit 5 | | Authors: | Kainov, D.E, Cavarelli, J, Egly, J.M, Poterszman, A. | | Deposit date: | 2008-06-14 | | Release date: | 2008-08-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for group A trichothiodystrophy
Nat.Struct.Mol.Biol., 15, 2008
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3E4B
 | | Crystal structure of AlgK from Pseudomonas fluorescens WCS374r | | Descriptor: | AlgK, CHLORIDE ION, GLYCEROL | | Authors: | Keiski, C.-L, Harwich, M, Jain, S, Neculai, A.M, Yip, P, Robinson, H, Whitney, J.C, Burrows, L.L, Ohman, D.E, Howell, P.L. | | Deposit date: | 2008-08-11 | | Release date: | 2009-08-25 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | AlgK is a TPR-containing protein and the periplasmic component of a novel exopolysaccharide secretin.
Structure, 18, 2010
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3E8Q
 | | X-ray structure of rat arginase I-T135A: the unliganded complex | | Descriptor: | Arginase-1, MANGANESE (II) ION | | Authors: | Shishova, E.Y, Di Costanzo, L, Emig, F.A, Ash, D.E, Christianson, D.W. | | Deposit date: | 2008-08-20 | | Release date: | 2008-12-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Probing the specificity determinants of amino acid recognition by arginase.
Biochemistry, 48, 2009
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3E7L
 | | Crystal structure of sigma54 activator NtrC4's DNA binding domain | | Descriptor: | Transcriptional regulator (NtrC family), ZINC ION | | Authors: | Batchelor, J.D, Doucleff, M, Lee, C.-J, Matsubara, K, De Carlo, S, Heideker, J, Lamers, M.M, Pelton, J.G, Wemmer, D.E. | | Deposit date: | 2008-08-18 | | Release date: | 2008-11-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.252 Å) | | Cite: | Structure and regulatory mechanism of Aquifex aeolicus NtrC4: variability and evolution in bacterial transcriptional regulation.
J.Mol.Biol., 384, 2008
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7JQD
 | | Crystal Structure of PAC1r in complex with peptide antagonist | | Descriptor: | Peptide-43, Pituitary adenylate cyclase-activating polypeptide type I receptor | | Authors: | Piper, D.E, Hu, E, Fang-Tsao, H. | | Deposit date: | 2020-08-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Selective Pituitary Adenylate Cyclase 1 Receptor (PAC1R) Antagonist Peptides Potent in a Maxadilan/PACAP38-Induced Increase in Blood Flow Pharmacodynamic Model.
J.Med.Chem., 64, 2021
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7JTU
 | | Cytidine deaminase T6S toxin from Pseudomonas syringae | | Descriptor: | SsdA, SsdAI | | Authors: | Bosch, D.E, Hsu, F, de Moraes, M.H, Mougous, J.D. | | Deposit date: | 2020-08-18 | | Release date: | 2021-03-31 | | Last modified: | 2021-04-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | An interbacterial DNA deaminase toxin directly mutagenizes surviving target populations.
Elife, 10, 2021
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7KXB
 | | Crystal structure of SARS-CoV-2 Nsp3 Macrodomain complex with PARG329 | | Descriptor: | BETA-MERCAPTOETHANOL, N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea, Non-structural protein 3, ... | | Authors: | Arvai, A, Brosey, C.A, Bommagani, S, Link, T, Jones, D.E, Ahmed, Z, Tainer, J.A. | | Deposit date: | 2020-12-03 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors.
Prog.Biophys.Mol.Biol., 163, 2021
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3FBI
 | | Structure of the Mediator submodule Med7N/31 | | Descriptor: | Mediator of RNA polymerase II transcription subunit 31, Mediator of RNA polymerase II transcription subunit 7 | | Authors: | Koschubs, T, Seizl, M, Lariviere, L, Kurth, F, Baumli, S, Martin, D.E, Cramer, P. | | Deposit date: | 2008-11-19 | | Release date: | 2008-12-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Identification, structure, and functional requirement of the Mediator submodule Med7N/31
Embo J., 28, 2009
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7L1W
 | | Unlocking the structural features for the exo-xylobiosidase activity of an unusual GH11 member identified in a compost-derived consortium | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Exo-B-1,4-beta-xylanase | | Authors: | Kadowaki, M.A.S, Polikarpov, I, Briganti, L, Evangelista, D.E. | | Deposit date: | 2020-12-15 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Unlocking the structural features for the xylobiohydrolase activity of an unusual GH11 member identified in a compost-derived consortium.
Biotechnol.Bioeng., 118, 2021
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7L1Y
 | | Unlocking the structural features for the exo-xylobiosidase activity of an unusual GH11 member identified in a compost-derived consortium-xylobiose complex | | Descriptor: | 1,2-ETHANEDIOL, Exo-B-1,4-beta-xylanase, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose | | Authors: | Kadowaki, M.A.S, Polikarpov, I, Briganti, L, Evangelista, D.E. | | Deposit date: | 2020-12-15 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Unlocking the structural features for the xylobiohydrolase activity of an unusual GH11 member identified in a compost-derived consortium.
Biotechnol.Bioeng., 118, 2021
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7L1Z
 | | Unlocking the structural features for the exo-xylobiosidase activity of an unusual GH11 member identified in a compost-derived consortium - NT-truncated form | | Descriptor: | 1,2-ETHANEDIOL, Exo-B-1,4-beta-xylanase, SULFATE ION | | Authors: | Kadowaki, M.A.S, Polikarpov, I, Briganti, L, Evangelista, D.E. | | Deposit date: | 2020-12-15 | | Release date: | 2021-08-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Unlocking the structural features for the xylobiohydrolase activity of an unusual GH11 member identified in a compost-derived consortium.
Biotechnol.Bioeng., 118, 2021
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3FBN
 | | Structure of the Mediator submodule Med7N/31 | | Descriptor: | Mediator of RNA polymerase II transcription subunit 31, Mediator of RNA polymerase II transcription subunit 7 | | Authors: | Koschubs, T, Seizl, M, Lariviere, L, Kurth, F, Baumli, S, Martin, D.E, Cramer, P. | | Deposit date: | 2008-11-19 | | Release date: | 2008-12-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.007 Å) | | Cite: | Identification, structure, and functional requirement of the Mediator submodule Med7N/31
Embo J., 28, 2009
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3DZ2
 | | Human AdoMetDC with 5'-[(3-aminopropyl)methylamino]-5'deoxy-8-methyladenosine | | Descriptor: | 1,4-DIAMINOBUTANE, 5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladenosine, S-adenosylmethionine decarboxylase alpha chain, ... | | Authors: | Bale, S, McCloskey, D.E, Pegg, A.E, Secrist III, J.A, Guida, W.C, Ealick, S.E. | | Deposit date: | 2008-07-29 | | Release date: | 2009-03-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | New Insights into the Design of Inhibitors of Human S-Adenosylmethionine Decarboxylase: Studies of Adenine C8 Substitution in Structural Analogues of S-Adenosylmethionine
J.Med.Chem., 52, 2009
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3DZ4
 | | Human AdoMetDC with 5'-[(2-carboxamidoethyl)methylamino]-5'-deoxy-8-methyladenosine | | Descriptor: | 1,4-DIAMINOBUTANE, 3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]propanamid e, S-adenosylmethionine decarboxylase alpha chain, ... | | Authors: | Bale, S, McCloskey, D.E, Pegg, A.E, Secrist III, J.A, Guida, W.C, Ealick, S.E. | | Deposit date: | 2008-07-29 | | Release date: | 2009-03-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | New Insights into the Design of Inhibitors of Human S-Adenosylmethionine Decarboxylase: Studies of Adenine C8 Substitution in Structural Analogues of S-Adenosylmethionine
J.Med.Chem., 52, 2009
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