4M65
 
 | | In situ thermolysin crystallized on a MiTeGen micromesh with asparagine ligand | | Descriptor: | 1,2-ETHANEDIOL, ASPARAGINE, CALCIUM ION, ... | | Authors: | Yin, X, Scalia, A, Leroy, L, Cuttitta, C.M, Polizzo, G.M, Ericson, D.L, Roessler, C.G, Campos, O, Agarwal, R, Allaire, M, Orville, A.M, Jackimowicz, R, Ma, M.Y, Sweet, R.M, Soares, A.S. | | Deposit date: | 2013-08-08 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Hitting the target: fragment screening with acoustic in situ
co-crystallization of proteins plus fragment libraries on
pin-mounted data-collection micromeshes
Acta Crystallogr.,Sect.D, D70
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6F8G
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4MIV
 | | Crystal Structure of Sulfamidase, Crystal Form L | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Sidhu, N.S, Uson, I, Schreiber, K, Proepper, K, Becker, S, Sheldrick, G.M, Gaertner, J, Kraetzner, R, Steinfeld, R. | | Deposit date: | 2013-09-02 | | Release date: | 2014-05-14 | | Last modified: | 2021-06-02 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of sulfamidase provides insight into the molecular pathology of mucopolysaccharidosis IIIA.
Acta Crystallogr.,Sect.D, 70, 2014
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4N65
 | | Crystal structure of paAzoR1 bound to anthraquinone-2-sulphonate | | Descriptor: | 9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, FLAVIN MONONUCLEOTIDE, FMN-dependent NADH-azoreductase 1, ... | | Authors: | Ryan, A, Kaplan, E, Crescente, V, Lowe, E, Preston, G.M, Sim, E. | | Deposit date: | 2013-10-11 | | Release date: | 2014-06-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.816 Å) | | Cite: | Identification of NAD(P)H Quinone Oxidoreductase Activity in Azoreductases from P. aeruginosa: Azoreductases and NAD(P)H Quinone Oxidoreductases Belong to the Same FMN-Dependent Superfamily of Enzymes.
Plos One, 9, 2014
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6FFH
 | | Crystal Structure of mGluR5 in complex with Fenobam at 2.65 A | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Christopher, J.A, Orgovan, Z, Congreve, M, Dore, A.S, Errey, J.C, Marshall, F.H, Mason, J.S, Okrasa, K, Rucktooa, P, Serrano-Vega, M.J, Ferenczy, G.G, Keseru, G.M. | | Deposit date: | 2018-01-08 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
J.Med.Chem., 62, 2019
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6F8F
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6FFI
 | | Crystal Structure of mGluR5 in complex with MMPEP at 2.2 A | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, ... | | Authors: | Christopher, J.A, Orgovan, Z, Congreve, M, Dore, A.S, Errey, J.C, Marshall, F.H, Mason, J.S, Okrasa, K, Rucktooa, P, Serrano-Vega, M.J, Ferenczy, G.G, Keseru, G.M. | | Deposit date: | 2018-01-08 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
J.Med.Chem., 62, 2019
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6FOC
 | | F1-ATPase from Mycobacterium smegmatis | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP synthase epsilon chain, ATP synthase gamma chain, ... | | Authors: | Zhang, T, Montgomery, M.G, Leslie, A.G.W, Cook, G.M, Walker, J.E. | | Deposit date: | 2018-02-06 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | The structure of the catalytic domain of the ATP synthase fromMycobacterium smegmatisis a target for developing antitubercular drugs.
Proc.Natl.Acad.Sci.USA, 116, 2019
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4MDT
 | | Structure of LpxC bound to the reaction product UDP-(3-O-(R-3-hydroxymyristoyl))-glucosamine | | Descriptor: | PHOSPHATE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION, ... | | Authors: | Clayton, G.M, Klein, D.J, Rickert, K.W, Patel, S.B, Kornienko, M, Zugay-Murphy, J, Reid, J.C, Tummala, S, Sharma, S, Singh, S.B, Miesel, L, Lumb, K.J, Soisson, S.M. | | Deposit date: | 2013-08-23 | | Release date: | 2013-10-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structure of the Bacterial Deacetylase LpxC Bound to the Nucleotide Reaction Product Reveals Mechanisms of Oxyanion Stabilization and Proton Transfer.
J.Biol.Chem., 288, 2013
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6GAT
 | | SOLUTION NMR STRUCTURE OF THE L22V MUTANT DNA BINDING DOMAIN OF AREA COMPLEXED TO A 13 BP DNA CONTAINING A TGATA SITE, REGULARIZED MEAN STRUCTURE | | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*GP*AP*TP*AP*GP*AP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*TP*CP*TP*AP*TP*CP*AP*CP*TP*G)-3'), NITROGEN REGULATORY PROTEIN AREA, ... | | Authors: | Clore, G.M, Starich, M, Wikstrom, M, Gronenborn, A.M. | | Deposit date: | 1997-11-07 | | Release date: | 1998-01-28 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The solution structure of the Leu22-->Val mutant AREA DNA binding domain complexed with a TGATAG core element defines a role for hydrophobic packing in the determination of specificity.
J.Mol.Biol., 277, 1998
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4MHX
 | | Crystal Structure of Sulfamidase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Sidhu, N.S, Uson, I, Schreiber, K, Proepper, K, Becker, S, Gaertner, J, Kraetzner, R, Steinfeld, R, Sheldrick, G.M. | | Deposit date: | 2013-08-30 | | Release date: | 2014-05-14 | | Last modified: | 2021-06-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of sulfamidase provides insight into the molecular pathology of mucopolysaccharidosis IIIA.
Acta Crystallogr.,Sect.D, 70, 2014
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4NWZ
 | | Structure of bacterial type II NADH dehydrogenase from Caldalkalibacillus thermarum at 2.5A resolution | | Descriptor: | FAD-dependent pyridine nucleotide-disulfide oxidoreductase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Nakatani, Y, Heikal, A, Lott, J.S, Sazanov, L.A, Baker, E.N, Cook, G.M. | | Deposit date: | 2013-12-07 | | Release date: | 2014-02-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the bacterial type II NADH dehydrogenase: a monotopic membrane protein with an essential role in energy generation.
Mol.Microbiol., 91, 2014
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6GGM
 | | HLA-E*01:03 in complex with the Mtb44 peptide variant: Mtb44*P2-Phe. | | Descriptor: | Beta-2-microglobulin, MHC class I antigen, Mtb44*P2-Phe peptide variant (ARG-PHE-PRO-ALA-LYS-ALA-PRO-LEU-LEU), ... | | Authors: | Walters, L.C, Gillespie, G.M, McMichael, A.J, Rozbesky, D, Jones, E.Y, Harlos, K. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.734 Å) | | Cite: | Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding.
Nat Commun, 9, 2018
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6GH4
 | | HLA-E*01:03 in complex with the Mtb44 peptide variant: Mtb44*P2-Gln. | | Descriptor: | ARG-GLN-PRO-ALA-LYS-ALA-PRO-LEU-LEU, Beta-2-microglobulin, MHC class I antigen, ... | | Authors: | Walters, L.C, Gillespie, G.M, McMichael, A.J, Rozbesky, D, Jones, E.Y, Harlos, K. | | Deposit date: | 2018-05-04 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding.
Nat Commun, 9, 2018
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4NCY
 | | In situ trypsin crystallized on a MiTeGen micromesh with imidazole ligand | | Descriptor: | 1,2-ETHANEDIOL, BENZAMIDINE, CALCIUM ION, ... | | Authors: | Yin, X, Scalia, A, Leroy, L, Cuttitta, C.M, Polizzo, G.M, Ericson, D.L, Roessler, C.G, Campos, O, Agarwal, R, Allaire, M, Orville, A.M, Jackimowicz, R, Ma, M.Y, Sweet, R.M, Soares, A.S. | | Deposit date: | 2013-10-25 | | Release date: | 2014-04-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Hitting the target: fragment screening with acoustic in situ co-crystallization of proteins plus fragment libraries on pin-mounted data-collection micromeshes.
Acta Crystallogr.,Sect.D, 70, 2014
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4N8Z
 | | In situ lysozyme crystallized on a MiTeGen micromesh with benzamidine ligand | | Descriptor: | BENZAMIDINE, CHLORIDE ION, Lysozyme C, ... | | Authors: | Yin, X, Scalia, A, Leroy, L, Cuttitta, C.M, Polizzo, G.M, Ericson, D.L, Roessler, C.G, Campos, O, Agarwal, R, Allaire, M, Orville, A.M, Jackimowicz, R, Ma, M.Y, Sweet, R.M, Soares, A.S. | | Deposit date: | 2013-10-18 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Hitting the target: fragment screening with acoustic in situ co-crystallization of proteins plus fragment libraries on pin-mounted data-collection micromeshes.
Acta Crystallogr.,Sect.D, 70, 2014
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4N9Q
 | | Crystal structure of paAzoR1 bound to ubiquinone-1 | | Descriptor: | FLAVIN MONONUCLEOTIDE, FMN-dependent NADH-azoreductase 1, GLYCEROL, ... | | Authors: | Ryan, A, Kaplan, E, Crescente, V, Lowe, E, Preston, G.M, Sim, E. | | Deposit date: | 2013-10-21 | | Release date: | 2014-06-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of NAD(P)H Quinone Oxidoreductase Activity in Azoreductases from P. aeruginosa: Azoreductases and NAD(P)H Quinone Oxidoreductases Belong to the Same FMN-Dependent Superfamily of Enzymes.
Plos One, 9, 2014
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6GH1
 | | HLA-E*01:03 in complex with Mtb44 | | Descriptor: | Beta-2-microglobulin, Enoyl-[acyl-carrier-protein] reductase [NADH], MHC class I antigen, ... | | Authors: | Walters, L.C, Gillespie, G.M, McMichael, A.J, Rozbesky, D, Jones, E.Y, Harlos, K. | | Deposit date: | 2018-05-04 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding.
Nat Commun, 9, 2018
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6GHN
 | | HLA-E*01:03 in complex with the Mtb44 peptide variant: Mtb44*P9-Phe. | | Descriptor: | ARG-LEU-PRO-ALA-LYS-ALA-PRO-LEU-PHE, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | Authors: | Walters, L.C, Gillespie, G.M, McMichael, A.J, Rozbesky, D, Jones, E.Y, Harlos, K. | | Deposit date: | 2018-05-08 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.542 Å) | | Cite: | Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding.
Nat Commun, 9, 2018
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6EBP
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6GL8
 | | Crystal structure of Bcl-2 in complex with the novel orally active inhibitor S55746 | | Descriptor: | Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide | | Authors: | Casara, P, Davidson, J, Claperon, A, Le Toumelin-Braizat, G, Vogler, M, Bruno, A, Chanrion, M, Lysiak-Auvity, G, Le Diguarher, T, Starck, J.B, Chen, I, Whitehead, N, Graham, C, Matassova, N, Dokurno, P, Pedder, C, Wang, Y, Qiu, S, Girard, A.M, Schneider, E, Grave, F, Studeny, A, Guasconi, G, Rocchetti, F, Maiga, S, Henlin, J.M, Colland, F, Kraus-Berthier, L, Le Gouill, S, Dyer, M.J.S, Hubbard, R, Wood, M, Amiot, M, Cohen, G.M, Hickman, J.A, Morris, E, Murray, J, Geneste, O. | | Deposit date: | 2018-05-23 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth.
Oncotarget, 9, 2018
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4O53
 | | Crystal Structure of Trichomonas vaginalis Triosephosphate Isomerase Ile45-Leu mutant (Tvag_497370) | | Descriptor: | SODIUM ION, Triosephosphate isomerase | | Authors: | Lara-Gonzalez, S, Montero-Moran, G.M, Estrella-Hernandez, P, Benitez-Cardoza, C.G, Brieba, L.G. | | Deposit date: | 2013-12-19 | | Release date: | 2014-12-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Engineering mutants with altered dimer-monomer equilibrium reveal the existence of stable monomeric Triosephosphate isomerases
To be Published
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4O52
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4O1Z
 | | Crystal Structure of Ovine Cyclooxygenase-1 Complex with Meloxicam | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide, ... | | Authors: | Xu, S, Hermanson, D.J, Banerjee, S, Ghebreselasie, K, Clayton, G.M, Garavito, R.M, Marnett, L.J. | | Deposit date: | 2013-12-16 | | Release date: | 2014-01-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Oxicams Bind in a Novel Mode to the Cyclooxygenase Active Site via a Two-water-mediated H-bonding Network.
J.Biol.Chem., 289, 2014
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4O57
 | | Crystal Structure of Trichomonas vaginalis Triosephosphate Isomerase Ile45-Tyr mutant (Tvag_497370) | | Descriptor: | SODIUM ION, Triosephosphate isomerase | | Authors: | Lara-Gonzalez, S, Estrella-Hernandez, P, Montero-Moran, G.M, Benitez-Cardoza, C.G, Brieba, L.G. | | Deposit date: | 2013-12-19 | | Release date: | 2014-12-24 | | Method: | X-RAY DIFFRACTION (1.793 Å) | | Cite: | Engineering mutants with altered dimer-monomer equilibrium reveal the existence of stable monomeric Triosephosphate isomerases
To be Published
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