3HGI
 
 | | Crystal structure of Catechol 1,2-Dioxygenase from the gram-positive Rhodococcus opacus 1CP | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, BENZOIC ACID, CARBONATE ION, ... | | Authors: | Ferraroni, M, Matera, I, Briganti, F, Scozzafava, A. | | Deposit date: | 2009-05-14 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts.
J.Struct.Biol., 170, 2010
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3HJQ
 | | Crystal structure of catechol 1,2-dioxygenase from Rhodococcus opacus 1CP in complex with 3-methylcatechol | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 3-METHYLCATECHOL, Catechol 1,2-dioxygenase, ... | | Authors: | Matera, I, Ferraroni, M, Briganti, F, Scozzafava, A. | | Deposit date: | 2009-05-22 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts.
J.Struct.Biol., 170, 2010
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3HJS
 | | Crystal structure of catechol 1,2-dioxygenase from Rhodococcus opacus 1CP in complex with 4-methylcatechol | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 4-METHYLCATECHOL, Catechol 1,2-dioxygenase, ... | | Authors: | Matera, I, Ferraroni, M, Briganti, F, Scozzafava, A. | | Deposit date: | 2009-05-22 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts.
J.Struct.Biol., 170, 2010
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3HJ8
 | | Crystal structure determination of catechol 1,2-dioxygenase from rhodococcus opacus 1CP in complex with 4-chlorocatechol | | Descriptor: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 4-CHLOROBENZENE-1,2-DIOL, Catechol 1,2-dioxygenase, ... | | Authors: | Matera, I, Ferraroni, M, Briganti, F, Scozzafava, A. | | Deposit date: | 2009-05-21 | | Release date: | 2010-01-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts
J.Struct.Biol., 170, 2010
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7MZV
 | | Structure of yeast pseudouridine synthase 7 (PUS7) | | Descriptor: | Multisubstrate pseudouridine synthase 7, SULFATE ION | | Authors: | Purchal, M, Koutmos, M. | | Deposit date: | 2021-05-24 | | Release date: | 2022-02-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Pseudouridine synthase 7 is an opportunistic enzyme that binds and modifies substrates with diverse sequences and structures.
Proc.Natl.Acad.Sci.USA, 119, 2022
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4GII
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4G6F
 | | Crystal Structure of 10E8 Fab in Complex with an HIV-1 gp41 Peptide | | Descriptor: | 10E8 Heavy Chain, 10E8 Light Chain, gp41 MPER Peptide | | Authors: | Ofek, G, Huang, J, Connors, M, Kwong, P.D. | | Deposit date: | 2012-07-19 | | Release date: | 2012-09-26 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Broad and potent neutralization of HIV-1 by a gp41-specific human antibody.
Nature, 491, 2012
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7O7M
 | | (h-alpha2M)4 native II | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-2-macroglobulin, ... | | Authors: | Luque, D, Goulas, T, Mata, C.P, Mendes, S.R, Gomis-Ruth, F.X, Caston, J.R. | | Deposit date: | 2021-04-13 | | Release date: | 2022-04-13 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (6.6 Å) | | Cite: | Cryo-EM structures show the mechanistic basis of pan-peptidase inhibition by human alpha 2 -macroglobulin.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7O7R
 | | (h-alpha2M)4 plasmin-activated I state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-2-macroglobulin, ... | | Authors: | Luque, D, Goulas, T, Mata, C.P, Mendes, S.R, Gomis-Ruth, F.X, Caston, J.R. | | Deposit date: | 2021-04-13 | | Release date: | 2022-04-13 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Cryo-EM structures show the mechanistic basis of pan-peptidase inhibition by human alpha 2 -macroglobulin.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7O7N
 | | (h-alpha2M)4 semiactivated I state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-2-macroglobulin | | Authors: | Luque, D, Goulas, T, Mata, C.P, Mendes, S.R, Gomis-Ruth, F.X, Caston, J.R. | | Deposit date: | 2021-04-13 | | Release date: | 2022-04-13 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (7.3 Å) | | Cite: | Cryo-EM structures show the mechanistic basis of pan-peptidase inhibition by human alpha 2 -macroglobulin.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7O7O
 | | (h-alpha2M)4 semiactivated II state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-2-macroglobulin, ... | | Authors: | Luque, D, Goulas, T, Mata, C.P, Mendes, S.R, Gomis-Ruth, F.X, Caston, J.R. | | Deposit date: | 2021-04-13 | | Release date: | 2022-04-13 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | Cryo-EM structures show the mechanistic basis of pan-peptidase inhibition by human alpha 2 -macroglobulin.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7O7Q
 | | (h-alpha2M)4 trypsin-activated state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-2-macroglobulin, ... | | Authors: | Luque, D, Goulas, T, Mata, C.P, Mendes, S.R, Gomis-Ruth, F.X, Caston, J.R. | | Deposit date: | 2021-04-13 | | Release date: | 2022-04-13 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Cryo-EM structures show the mechanistic basis of pan-peptidase inhibition by human alpha 2 -macroglobulin.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7O7P
 | | (h-alpha2M)4 activated state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-2-macroglobulin | | Authors: | Luque, D, Goulas, T, Mata, C.P, Mendes, S.R, Gomis-Ruth, F.X, Caston, J.R. | | Deposit date: | 2021-04-13 | | Release date: | 2022-04-13 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Cryo-EM structures show the mechanistic basis of pan-peptidase inhibition by human alpha 2 -macroglobulin.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7O7S
 | | (h-alpha2M)4 plasmin-activated II state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-2-macroglobulin, ... | | Authors: | Luque, D, Goulas, T, Mata, C.P, Mendes, S.R, Gomis-Ruth, F.X, Caston, J.R. | | Deposit date: | 2021-04-13 | | Release date: | 2022-04-13 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Cryo-EM structures show the mechanistic basis of pan-peptidase inhibition by human alpha 2 -macroglobulin.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7O7L
 | | (h-alpha2M)4 native I | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-2-macroglobulin, ... | | Authors: | Luque, D, Goulas, T, Mata, C.P, Mendes, S.R, Gomis-Ruth, F.X, Caston, J.R. | | Deposit date: | 2021-04-13 | | Release date: | 2022-04-20 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Cryo-EM structures show the mechanistic basis of pan-peptidase inhibition by human alpha 2 -macroglobulin.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6R9H
 | | Crystal structure of the PDZ tandem of syntenin in complex with fragment C58 | | Descriptor: | (2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Feracci, M, Barral, K. | | Deposit date: | 2019-04-03 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pharmacological inhibition of syntenin PDZ2 domain impairs breast cancer cell activities and exosome loadifing with syndecan and EpCAM cargo.
J Extracell Vesicles, 10, 2020
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6DW7
 | | SAMHD1 without Catalytic Nucleotides | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, GLYCINE, ... | | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | | Deposit date: | 2018-06-26 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6R8Q
 | | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A BENZOTRIAZOLE FRAGMENT | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Ruza, R.R, Vecchia, L, Jones, E.Y. | | Deposit date: | 2019-04-02 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of 2-phenoxyacetamides as inhibitors of the Wnt-depalmitoleating enzyme NOTUM from an X-ray fragment screen.
Medchemcomm, 10, 2019
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6RC9
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6DPY
 | | X-ray crystal structure of AmpC beta-lactamase with inhibitor | | Descriptor: | 4-{[(4R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]sulfamoyl}-2,5-dimethylfuran-3-carboxylic acid, Beta-lactamase | | Authors: | Singh, I. | | Deposit date: | 2018-06-09 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Ultra-large library docking for discovering new chemotypes.
Nature, 566, 2019
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6DW3
 | | SAMHD1 Bound to Cytarabine-TP in the Catalytic Pocket | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 4-amino-1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | | Deposit date: | 2018-06-26 | | Release date: | 2018-10-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DN1
 | | CRYSTAL STRUCTURE OF THE FMN RIBOSWITCH BOUND TO BRX1151 SPLIT RNA | | Descriptor: | 10-(6-carboxyhexyl)-8-(cyclopentylamino)-2,4-dihydroxy-7-methylbenzo[g]pteridin-10-ium, MAGNESIUM ION, POTASSIUM ION, ... | | Authors: | Vicens, Q, Mondragon, E, Reyes, F.E, Berman, J, Kaur, H, Kells, K, Wickens, P, Wilson, J, Gadwood, R, Schostarez, H, Suto, R.K, Coish, P, Blount, K.F, Batey, R.T. | | Deposit date: | 2018-06-05 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Structure-Activity Relationship of Flavin Analogues That Target the Flavin Mononucleotide Riboswitch.
ACS Chem. Biol., 13, 2018
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6DWF
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6DW5
 | | SAMHD1 Bound to Gemcitabine-TP in the Catalytic Pocket | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate), Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | | Deposit date: | 2018-06-26 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6R8R
 | | Structure of the Wnt deacylase Notum in complex with isoquinoline 45 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Vecchia, L, Zhao, Y, Ruza, R.R, Jones, E.Y. | | Deposit date: | 2019-04-02 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Discovery of 2-phenoxyacetamides as inhibitors of the Wnt-depalmitoleating enzyme NOTUM from an X-ray fragment screen.
Medchemcomm, 10, 2019
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