5AJ9
 
 | | G7 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ARYLSULFATASE, CALCIUM ION, ... | | Authors: | Miton, C.M, Fischer, G, Jonas, S, Mohammed, M.F, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F. | | Deposit date: | 2015-02-20 | | Release date: | 2016-03-16 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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4K2G
 | | Structure of Pseudomonas aeruginosa PvdQ bound to BRD-A33442372 | | Descriptor: | (2S)-(4-fluorophenyl)[6-(trifluoromethyl)pyridin-2-yl]ethanenitrile, 1,2-ETHANEDIOL, Acyl-homoserine lactone acylase PvdQ | | Authors: | Drake, E.J, Wurst, J.M, Theriault, J.R, Munoz, B, Gulick, A.M. | | Deposit date: | 2013-04-09 | | Release date: | 2014-06-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of Inhibitors of PvdQ, an Enzyme Involved in the Synthesis of the Siderophore Pyoverdine.
Acs Chem.Biol., 9, 2014
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7MJW
 | | Methylated MiaB in the complex with 5'-deoxyadenosine, methionine and RNA | | Descriptor: | 5'-DEOXYADENOSINE, FE3-S4 methylated cluster, IRON/SULFUR CLUSTER, ... | | Authors: | Esakova, O.A, Grove, T.L, Yennawar, N.H, Arcinas, A.J, Wang, B, Krebs, C, Almo, S.C, Booker, S.J. | | Deposit date: | 2021-04-20 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural basis for tRNA methylthiolation by the radical SAM enzyme MiaB.
Nature, 597, 2021
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3LZ7
 | | Crystal Structure of thioesterase HI1161 EC3.1.2.- from Haemophilus influenzae. Orthorombic crystal form. Northeast Structural Genomics Consortium Target IR63 | | Descriptor: | DI(HYDROXYETHYL)ETHER, Putative esterase HI1161 | | Authors: | Kuzin, A, Min, S, Seetharaman, J, Janjua, J, Xiao, R, Foote, E.L, Ciccosanti, C, Cooper, B, Everett, J.K, Nair, R, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2010-03-01 | | Release date: | 2010-03-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.191 Å) | | Cite: | Northeast Structural Genomics Consortium Target IR63
To be Published
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7MJX
 | | MiaB in the complex with 5'-deoxyadenosine, methionine and RNA | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'-DEOXYADENOSINE, FE3-S4 CLUSTER, ... | | Authors: | Esakova, O.A, Grove, T.L, Yennawar, N.H, Arcinas, A.J, Wang, B, Krebs, C, Almo, S.C, Booker, S.J. | | Deposit date: | 2021-04-20 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural basis for tRNA methylthiolation by the radical SAM enzyme MiaB.
Nature, 597, 2021
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6WJP
 | | Crystal structure of Arginine Repressor P115Q mutant from the pathogenic bacterium Corynebacterium pseudotuberculosis bound to arginine | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ARGININE, ... | | Authors: | Nascimento, A.F.Z, Hernandez-Gonzalez, J.E, de Morais, M.A.B, Murakami, M.T, Carareto, C.M.A, Arni, R.K, Mariutti, R.B. | | Deposit date: | 2020-04-14 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | A single P115Q mutation modulates specificity in the Corynebacterium pseudotuberculosis arginine repressor.
Biochim Biophys Acta Gen Subj, 1864, 2020
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7OR1
 | | Cryo-EM structure of the human TRPA1 ion channel in complex with the antagonist 3-60, conformation 1 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Grieben, M, Pike, A.C.W, Saward, B.G, Wang, D, Mukhopadhyay, S.M.M, Moreira, T, Chalk, R, MacLean, E.M, Marsden, B.D, Burgess-Brown, N.A, Bountra, C, Schofield, C.J, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-06-04 | | Release date: | 2022-06-22 | | Method: | ELECTRON MICROSCOPY (2.64 Å) | | Cite: | Cryo-EM structure of the human TRPA1 ion channel in complex with the antagonist 3-60
TO BE PUBLISHED
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4KBL
 | | Structure of HHARI, a RING-IBR-RING ubiquitin ligase: autoinhibition of an Ariadne-family E3 and insights into ligation mechanism | | Descriptor: | E3 ubiquitin-protein ligase ARIH1, ZINC ION | | Authors: | Duda, D.M, Olszewski, J.L, Schulman, B.A. | | Deposit date: | 2013-04-23 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structure of HHARI, a RING-IBR-RING Ubiquitin Ligase: Autoinhibition of an Ariadne-Family E3 and Insights into Ligation Mechanism.
Structure, 21, 2013
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2YPQ
 | | 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase with tryptophan and tyrosine bound | | Descriptor: | CHLORIDE ION, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Blackmore, N.J, Reichau, S, Jiao, W, Hutton, R.D, Baker, E.N, Jameson, G.B, Parker, E.J. | | Deposit date: | 2012-10-31 | | Release date: | 2013-01-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Three Sites and You are Out: Ternary Synergistic Allostery Controls Aromatic Aminoacid Biosynthesis in Mycobacterium Tuberculosis.
J.Mol.Biol., 425, 2013
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2YAJ
 | | CRYSTAL STRUCTURE OF GLYCYL RADICAL ENZYME with bound substrate | | Descriptor: | 4-HYDROXYPHENYLACETATE, 4-HYDROXYPHENYLACETATE DECARBOXYLASE LARGE SUBUNIT, 4-HYDROXYPHENYLACETATE DECARBOXYLASE SMALL SUBUNIT, ... | | Authors: | Martins, B.M, Blaser, M, Feliks, M, Ullmann, G.M, Selmer, T. | | Deposit date: | 2011-02-23 | | Release date: | 2011-09-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.813 Å) | | Cite: | Structural Basis for a Kolbe-Type Decarboxylation Catalyzed by a Glycyl Radical Enzyme.
J.Am.Chem.Soc., 133, 2011
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4KLB
 | | Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 | | Descriptor: | 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide, Cruzipain | | Authors: | Fernandes, W.B, Montanari, C.A, Mckerrow, J.H. | | Deposit date: | 2013-05-07 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay.
Plos Negl Trop Dis, 7, 2013
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4ARX
 | | Lepidoptera-specific toxin Cry1Ac from Bacillus thuringiensis ssp. kurstaki HD-73 | | Descriptor: | 1,3-DIAMINOPROPANE, GLYCEROL, PESTICIDAL CRYSTAL PROTEIN CRY1AC | | Authors: | Derbyshire, D.J, Carroll, J, Ellar, D.J, Li, J. | | Deposit date: | 2012-04-27 | | Release date: | 2013-05-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural Basis of Galnac-Dependent Receptor Recognition by B. Thuringiensis Toxin Cry1Ac
To be Published
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3LXA
 | | Interconversion of Human Lysosomal Enzyme Specificities | | 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-galactosidase A, ... | | Authors: | Tomasic, I.B, Metcalf, M.C, Guce, A.I, Clark, N.E, Garman, S.C. | | Deposit date: | 2010-02-25 | | Release date: | 2010-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.04 Å) | | Cite: | Interconversion of the specificities of human lysosomal enzymes associated with Fabry and Schindler diseases.
J.Biol.Chem., 285, 2010
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4AXN
 | | Hallmarks of processive and non-processive glycoside hydrolases revealed from computational and crystallographic studies of the Serratia marcescens chitinases | | Descriptor: | ACETATE ION, CALCIUM ION, CHITINASE C1 | | Authors: | Payne, C.M, Baban, J, Synstad, B, Backe, P.H, Arvai, A.S, Dalhus, B, Bjoras, M, Eijsink, V.G.H, Sorlie, M, Beckham, G.T, Vaaje-Kolstad, G. | | Deposit date: | 2012-06-13 | | Release date: | 2012-09-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Hallmarks of Processivity in Glycoside Hydrolases from Crystallographic and Computational Studies of the Serratia Marcescens Chitinases.
J.Biol.Chem., 287, 2012
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4KTC
 | | NS3/NS4A protease with inhibitor | | Descriptor: | (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate, NS4A peptide, Serine protease NS3, ... | | Authors: | Zhang, H, Ballard, J, Vigers, G.P.A, Brandhuber, B.J. | | Deposit date: | 2013-05-20 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Danoprevir (ITMN-191/R7227), a Highly Selective and Potent Inhibitor of Hepatitis C Virus (HCV) NS3/4A Protease.
J.Med.Chem., 57, 2014
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4BFR
 | | Discovery and Optimization of Pyrimidone Indoline Amide PI3Kbeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers | | Descriptor: | 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC S SUBUNIT BETA ISOFORM | | Authors: | Certal, V, Carry, J.C, Halley, F, Virone-Oddos, A, Thompson, F, Filoche-Romme, B, El-Ahmad, Y, Karlsson, A, Charrier, V, Delorme, C, Rak, A, Abecassis, P.Y, Amara, C, Vincent, L, Bonnevaux, H, Nicolas, J.P, Mathieu, M, Bertrand, T, Marquette, J.P, Michot, N, Benard, T, Perrin, M.A, Perron, S, Monget, S, Gruss-Leleu, F, Doerflinger, G, Guizani, H, Brollo, M, Delbarre, L, Bertin, L, Richepin, P, Loyau, V, Garcia-Echeverria, C, Lengauer, C, Schio, L. | | Deposit date: | 2013-03-22 | | Release date: | 2014-01-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Optimization of Pyrimidone Indoline Amide Pi3Kbeta Inhibitors for the Treatment of Phosphatase and Tensin Homologue (Pten)-Deficient Cancers.
J.Med.Chem., 57, 2014
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3LYQ
 | | Crystal structure of IpgB2 from Shigella flexneri | | Descriptor: | CITRATE ANION, IpgB2, MU-OXO-DIIRON | | Authors: | Klink, B.U, Barden, S, Heidler, T.V, Borchers, C, Ladwein, M, Stradal, T.E.B, Rottner, K, Heinz, D.W. | | Deposit date: | 2010-02-28 | | Release date: | 2010-03-31 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of Shigella IPGB2 in complex with human RhoA: Implications for the mechanism of bacterial GEF-mimicry
J.Biol.Chem., 285, 2010
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3LXB
 | | Interconversion of Human Lysosomal Enzyme Specificities | | 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-galactosidase A, ... | | Authors: | Tomasic, I.B, Metcalf, M.C, Guce, A.I, Clark, N.E, Garman, S.C. | | Deposit date: | 2010-02-25 | | Release date: | 2010-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Interconversion of the specificities of human lysosomal enzymes associated with Fabry and Schindler diseases.
J.Biol.Chem., 285, 2010
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7M4O
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6QNA
 | | Structure of bovine anti-RSV hybrid Fab B13HC-B4LC | | Descriptor: | B13 Heavy chain, B4 light chain, GLYCEROL | | Authors: | Ren, J, Nettleship, J.E, Harris, G, Mwangi, W, Rhaman, N, Grant, C, Kotecha, A, Fry, E, Charleston, B, Stuart, D.I, Hammond, J, Owens, R.J. | | Deposit date: | 2019-02-10 | | Release date: | 2019-05-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | The role of the light chain in the structure and binding activity of two cattle antibodies that neutralize bovine respiratory syncytial virus.
Mol.Immunol., 112, 2019
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7MLO
 | | Crystal structure of ricin A chain in complex with 5-mesitylthiophene-2-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 5-(2,4,6-trimethylphenyl)thiophene-2-carboxylic acid, Ricin, ... | | Authors: | Harijan, R.K, Li, X.P, Cao, B, Augeri, D, Bonanno, J.B, Almo, S.C, Tumer, N.E, Schramm, V.L. | | Deposit date: | 2021-04-28 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Synthesis and Structural Characterization of Ricin Inhibitors Targeting Ribosome Binding Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 64, 2021
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4KR0
 | | Complex structure of MERS-CoV spike RBD bound to CD26 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | | Authors: | Lu, G, Hu, Y, Wang, Q, Qi, J, Gao, F, Li, Y, Zhang, Y, Zhang, W, Yuan, Y, Zhang, B, Shi, Y, Yan, J, Gao, G.F. | | Deposit date: | 2013-05-15 | | Release date: | 2013-07-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.702 Å) | | Cite: | Molecular basis of binding between novel human coronavirus MERS-CoV and its receptor CD26.
Nature, 500, 2013
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6WYB
 | | RTX (Reverse Transcription Xenopolymerase) in complex with an RNA/DNA hybrid | | Descriptor: | 1,2-ETHANEDIOL, 3,3',3''-phosphanetriyltripropanoic acid, DNA polymerase, ... | | Authors: | Choi, W.S, He, P, Pothukuchy, A, Gollihar, J, Ellington, A.D, Yang, W. | | Deposit date: | 2020-05-12 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | How a B family DNA polymerase has been evolved to copy RNA.
Proc.Natl.Acad.Sci.USA, 117, 2020
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7MOJ
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7MOF
 | | Crystal Structure of Arabidopsis thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(AtPFA-DSP1 ) Cys150Ser in complex with 6-diphosphoinositol 1,2,3,4,5-pentakisphosphate 6-InsP7 | | Descriptor: | (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, INOSITOL HEXAKISPHOSPHATE, Tyrosine-protein phosphatase DSP1 | | Authors: | Wang, H, Shears, S.B. | | Deposit date: | 2021-05-01 | | Release date: | 2022-03-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A structural expose of noncanonical molecular reactivity within the protein tyrosine phosphatase WPD loop.
Nat Commun, 13, 2022
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