3PD8
 
 | | X-ray structure of the ligand-binding core of GluA2 in complex with (S)-7-HPCA at 2.5 A resolution | | Descriptor: | (7S)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-7-carboxylic acid, ACETIC ACID, CACODYLATE ION, ... | | Authors: | Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2010-10-22 | | Release date: | 2010-12-29 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.476 Å) | | Cite: | Biostructural and pharmacological studies of bicyclic analogues of the 3-isoxazolol glutamate receptor agonist ibotenic acid.
J. Med. Chem., 53, 2010
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3OC1
 | | Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding | | Descriptor: | 1,2-ETHANEDIOL, 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA, Mitogen-activated protein kinase 14 | | Authors: | Namboodiri, H.V, Karpusas, M, Bukhtiyarova, M, Springman, E.B. | | Deposit date: | 2010-08-09 | | Release date: | 2010-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding
To be Published
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3OBG
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7JS4
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7WIN
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3QUE
 | | Human p38 MAP Kinase in Complex with Skepinone-L | | Descriptor: | 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Mayer-Wrangowski, S, Richters, A, Rauh, D. | | Deposit date: | 2011-02-23 | | Release date: | 2012-01-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Skepinone-L is a selective p38 mitogen-activated protein kinase inhibitor.
Nat.Chem.Biol., 8, 2012
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3QUD
 | | Human p38 MAP Kinase in Complex with 2-amino-phenylamino-benzophenone | | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside, {4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone | | Authors: | Gruetter, C, Rauh, D. | | Deposit date: | 2011-02-23 | | Release date: | 2012-04-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Resolving the selectivity problem for p38 mitogen activated protein (MAP) Kinase-inhibitors: Development of new highly potent inhibitors of p38 MAP kinase with an outstanding selectivity profile
To be Published
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7C64
 | | Crystal structure of beta-glycosides-binding protein of ABC transporter in an open state (Form II) | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, CARBON DIOXIDE, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-21 | | Release date: | 2020-09-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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7C6T
 | | Crystal structure of beta-glycosides-binding protein (W177X) of ABC transporter in a closed state bound to laminaritriose (Form I) | | Descriptor: | 1,2-ETHANEDIOL, CARBON DIOXIDE, CHLORIDE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-22 | | Release date: | 2020-09-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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7C6I
 | | Crystal structure of beta-glycosides-binding protein (W177X) of ABC transporter in an open-liganded state bound to sophorose | | Descriptor: | 1,2-ETHANEDIOL, 1,3-BUTANEDIOL, ACETATE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-21 | | Release date: | 2020-09-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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7WPM
 | | Methionyl-tRNA synthetase from Staphylococcus aureus complexed with a fragment and ATP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Methionine--tRNA ligase, ... | | Authors: | Yi, J, Cai, Z, Qiu, H, Lu, F, Chen, B, Luo, Z, Gu, Q, Xu, J, Zhou, H. | | Deposit date: | 2022-01-24 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Fragment screening and structural analyses highlight the ATP-assisted ligand binding for inhibitor discovery against type 1 methionyl-tRNA synthetase.
Nucleic Acids Res., 50, 2022
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3RSZ
 | | Maltodextran bound basal state conformation of yeast glycogen synthase isoform 2 | | Descriptor: | Glycogen [starch] synthase isoform 2, SULFATE ION, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Baskaran, S, Hurley, T.D. | | Deposit date: | 2011-05-02 | | Release date: | 2011-08-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.009 Å) | | Cite: | Multiple Glycogen-binding Sites in Eukaryotic Glycogen Synthase Are Required for High Catalytic Efficiency toward Glycogen.
J.Biol.Chem., 286, 2011
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7C6G
 | | Crystal structure of beta-glycosides-binding protein (W177X) of ABC transporter in an open-liganded state bound to gentiobiose | | Descriptor: | 1,2-ETHANEDIOL, CARBON DIOXIDE, CHLORIDE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-21 | | Release date: | 2020-10-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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7C6X
 | | Crystal structure of beta-glycosides-binding protein (W41A) of ABC transporter in an open state (Form I) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-22 | | Release date: | 2020-09-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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6HKQ
 | | Human GPX4 in complex with covalent Inhibitor ML162 (S enantiomer) | | Descriptor: | (2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Hoffmann, L, Schnirch, L, Eaton, J.K, Badock, V, Gradl, S. | | Deposit date: | 2018-09-07 | | Release date: | 2020-04-01 | | Last modified: | 2022-12-07 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Crystal structures of the selenoprotein glutathione peroxidase 4 in its apo form and in complex with the covalently bound inhibitor ML162.
Acta Crystallogr D Struct Biol, 77, 2021
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7XJO
 | | Crystal structure of human MMP-2 catalytic domain in complex with inhibitor | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kamitani, M, Mima, M, Takeuchi, T. | | Deposit date: | 2022-04-18 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Aryloxyphenyl-Heptapeptide Hybrids as Potent and Selective Matrix Metalloproteinase-2 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis.
J.Med.Chem., 65, 2022
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7XGJ
 | | Crystal structure of human MMP-2 catalytic domain in complex with inhibitor | | Descriptor: | CALCIUM ION, GZS-ASN-ASP-ALA-LEU-IML-EOE-NH2, Matrix metalloproteinase-2, ... | | Authors: | Kamitani, M, Mima, M, Takeuchi, T. | | Deposit date: | 2022-04-05 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of Aryloxyphenyl-Heptapeptide Hybrids as Potent and Selective Matrix Metalloproteinase-2 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis.
J.Med.Chem., 65, 2022
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3RT1
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7C6K
 | | Crystal structure of beta-glycosides-binding protein (W177X) of ABC transporter in a closed state bound to cellotriose (Form I) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, PYROPHOSPHATE 2-, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-21 | | Release date: | 2020-09-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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7C6W
 | | Crystal structure of beta-glycosides-binding protein (W177X) of ABC transporter in a closed state bound to laminaritetraose | | Descriptor: | 1,2-ETHANEDIOL, CARBONATE ION, CHLORIDE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-22 | | Release date: | 2020-09-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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7C6L
 | | Crystal structure of beta-glycosides-binding protein (W177X) of ABC transporter in a closed state bound to cellotriose (Form II) | | Descriptor: | 1,2-ETHANEDIOL, CARBON DIOXIDE, CHLORIDE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-21 | | Release date: | 2020-09-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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7C66
 | | Crystal structure of beta-glycosides-binding protein of ABC transporter in a closed state bound to cellobiose | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-21 | | Release date: | 2020-09-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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3PL8
 | | Pyranose 2-oxidase H167A complex with 3-deoxy-3-fluoro-beta-D-glucose | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-deoxy-3-fluoro-beta-D-glucopyranose, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Tan, T.C, Divne, C. | | Deposit date: | 2010-11-14 | | Release date: | 2011-04-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Regioselective control of Beta-d-glucose oxidation by pyranose 2-oxidase is intimately coupled to conformational degeneracy
J.Mol.Biol., 409, 2011
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7F6Q
 | | Crystal structure of metal-citrate-binding mutant (S79A) protein (MctA) of ABC transporter in apo state | | Descriptor: | 1,2-ETHANEDIOL, 1,3-PROPANDIOL, ACETATE ION, ... | | Authors: | Kanaujia, S.P, Mandal, S.K. | | Deposit date: | 2021-06-25 | | Release date: | 2021-12-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structural and thermodynamic insights into a novel Mg 2+ -citrate-binding protein from the ABC transporter superfamily.
Acta Crystallogr D Struct Biol, 77, 2021
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7F6S
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