3TS5
 
 | | Crystal Structure of a Light Chain Domain of Scallop Smooth Muscle Myosin | | Descriptor: | CALCIUM ION, MAGNESIUM ION, Myosin essential light chain, ... | | Authors: | Kumar, V.S.S, O'Neall-Hennessey, E, Reshetnikova, L, Brown, J.H, Robinson, H, Szent-Gyorgyi, A.G, Cohen, C. | | Deposit date: | 2011-09-12 | | Release date: | 2011-11-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.393 Å) | | Cite: | Crystal structure of a phosphorylated light chain domain of scallop smooth-muscle Myosin.
Biophys.J., 101, 2011
|
|
4C7B
 | | Complex of human Sirt3 with Bromo-Resveratrol and Fluor-De-Lys peptide | | Descriptor: | 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol, GLYCEROL, ISOPROPYL ALCOHOL, ... | | Authors: | Nguyen, G.T.T, Gertz, M, Weyand, M, Steegborn, C. | | Deposit date: | 2013-09-20 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures of Sirt3 Complexes with 4'-Bromo-Resveratrol Reveal Binding Sites and Inhibition Mechanism.
Chem.Biol., 20, 2013
|
|
6EX1
 | | Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor | | Descriptor: | 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N. | | Deposit date: | 2017-11-07 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
|
|
3HH4
 | | New azaborine compounds bind to the T4 lysozyme L99A cavity - Benzene as control | | Descriptor: | 2-HYDROXYETHYL DISULFIDE, BENZENE, Lysozyme, ... | | Authors: | Liu, L, Matthews, B.W. | | Deposit date: | 2009-05-14 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Boron mimetics: 1,2-dihydro-1,2-azaborines bind inside a nonpolar cavity of T4 lysozyme.
Angew.Chem.Int.Ed.Engl., 48, 2009
|
|
4C78
 | | Complex of human Sirt3 with Bromo-Resveratrol and ACS2 peptide | | Descriptor: | 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol, ACETYL-COENZYME A SYNTHETASE 2-LIKE, MITOCHONDRIAL, ... | | Authors: | Nguyen, G.T.T, Gertz, M, Weyand, M, Steegborn, C. | | Deposit date: | 2013-09-19 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures of Sirt3 Complexes with 4'-Bromo-Resveratrol Reveal Binding Sites and Inhibition Mechanism.
Chem.Biol., 20, 2013
|
|
1UO5
 | | Structure Based Engineering of Internal Molecular Surfaces Of Four Helix Bundles | | Descriptor: | CHLORIDE ION, GENERAL CONTROL PROTEIN GCN4, iodobenzene | | Authors: | Yadav, M.K, Redman, J.E, Alvarez-Gutierrez, J.M, Zhang, Y. | | Deposit date: | 2003-09-15 | | Release date: | 2004-10-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-Based Engineering of Internal Cavities in Coiled-Coil Peptides
Biochemistry, 44, 2005
|
|
1T4U
 | | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | | Descriptor: | 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER, Hirudin IIIA, Prothrombin | | Authors: | Spurlino, J. | | Deposit date: | 2004-04-30 | | Release date: | 2005-03-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
BIOORG.MED.CHEM.LETT., 14, 2004
|
|
3TUY
 | | Phosphorylated Light Chain Domain of Scallop smooth Muscle Myosin | | Descriptor: | CALCIUM ION, MAGNESIUM ION, Myosin essential light chain, ... | | Authors: | Kumar, V.S.S, O'Neall-hennessey, E, Reshetnikova, L, Brown, J.H, Robinson, H, Szent-Gyorgyi, A.G, Cohen, C. | | Deposit date: | 2011-09-19 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.498 Å) | | Cite: | Crystal structure of a phosphorylated light chain domain of scallop smooth-muscle Myosin.
Biophys.J., 101, 2011
|
|
3BJH
 | | Soft-SAD crystal structure of a pheromone binding protein from the honeybee Apis mellifera L. | | Descriptor: | GLYCEROL, N-BUTYL-BENZENESULFONAMIDE, Pheromone-binding protein ASP1 | | Authors: | Lartigue, A, Gruez, A, Briand, L, Blon, F, Bezirard, V, Walsh, M, Pernollet, J.C, Tegoni, M, Cambillau, C. | | Deposit date: | 2007-12-04 | | Release date: | 2007-12-18 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Sulfur single-wavelength anomalous diffraction crystal structure of a pheromone-binding protein from the honeybee Apis mellifera L.
J.Biol.Chem., 279, 2004
|
|
6G5L
 | | Crystal structure of human carbonic anhydrase isozyme XII with 4-chloro-2-(cyclohexylamino)-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-2-(cyclohexylamino)-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 12, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2018-03-29 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases.
Eur J Med Chem, 156, 2018
|
|
7ZJT
 | | Crystal structure of HsaD from Mycobacterium tuberculosis at 1.96 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, CHLORIDE ION | | Authors: | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | | Deposit date: | 2022-04-11 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis.
Febs J., 290, 2023
|
|
7ZM2
 | | Crystal structure of HsaD from Mycobacterium tuberculosis in complex with Cyclophostin-like inhibitor CyC8b | | Descriptor: | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, SULFATE ION, methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid | | Authors: | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | | Deposit date: | 2022-04-19 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis.
Febs J., 290, 2023
|
|
6G7A
 | | Crystal structure of human carbonic anhydrase isozyme XII 2-(benzylamino)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide, Carbonic anhydrase 12, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2018-04-05 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases.
Eur J Med Chem, 156, 2018
|
|
7ZWB
 | | human Carbonic Anhydrase II in complex with 4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide | | Descriptor: | 4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-05-19 | | Release date: | 2023-05-31 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | First-in-Class Dual Targeting Compounds for the Management of Seizures in Glucose Transporter Type 1 Deficiency Syndrome.
J.Med.Chem., 66, 2023
|
|
8ALK
 | | Structure of the Legionella phosphocholine hydrolase Lem3 in complex with its substrate Rab1 | | Descriptor: | 2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxyethyl-[3-(2-chloranylethanoylamino)propyl]-dimethyl-azanium, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Kaspers, M.S, Pett, C, Hedberg, C, Itzen, A, Pogenberg, V. | | Deposit date: | 2022-08-01 | | Release date: | 2023-04-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Dephosphocholination by Legionella effector Lem3 functions through remodelling of the switch II region of Rab1b.
Nat Commun, 14, 2023
|
|
6OUM
 | |
8AGG
 | |
5WLT
 | | Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide | | Descriptor: | 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Lomelino, C.L, Andring, J.T, McKenna, R. | | Deposit date: | 2017-07-27 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
J. Med. Chem., 61, 2018
|
|
6HWV
 | | Crystal structure of p38alpha in complex with a photoswitchable 2-Azoimidazol-based Inhibitor (compound 3) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Mueller, M.P, Rauh, D. | | Deposit date: | 2018-10-15 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
|
|
6HMP
 | | Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azoimidazole-based Inhibitor (compound 3) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide, Casein kinase I isoform delta, PHOSPHATE ION | | Authors: | Pichlo, C, Schehr, M, Charl, J, Brunstein, E, Peifer, C, Baumann, U. | | Deposit date: | 2018-09-12 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.039 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
|
|
7ZM3
 | | Crystal structure of HsaD from Mycobacterium tuberculosis in complex with Cyclipostin-like inhibitor CyC17 | | Descriptor: | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, SULFATE ION, hexadecyl dihydrogen phosphate | | Authors: | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | | Deposit date: | 2022-04-19 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis.
Febs J., 290, 2023
|
|
7ZM4
 | | Crystal structure of HsaD from Mycobacterium tuberculosis in complex with Cyclipostin-like inhibitor CyC31 | | Descriptor: | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, SULFATE ION, undecyl dihydrogen phosphate | | Authors: | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | | Deposit date: | 2022-04-19 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis.
Febs J., 290, 2023
|
|
7ZM1
 | | Crystal structure of HsaD from Mycobacterium tuberculosis in complex with Cyclophostin-like inhibitor CyC7b | | Descriptor: | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, SULFATE ION, methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinous acid | | Authors: | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | | Deposit date: | 2022-04-19 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis.
Febs J., 290, 2023
|
|
8WXB
 | | Cryo-EM structure of the alpha-carboxysome shell vertex from Prochlorococcus MED4 | | Descriptor: | Carboxysome assembly protein CsoS2, Carboxysome shell vertex protein CsoS4A, Major carboxysome shell protein CsoS1 | | Authors: | Jiang, Y.L, Zhou, R.Q, Zhou, C.Z, Zeng, Q.L. | | Deposit date: | 2023-10-28 | | Release date: | 2024-01-31 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Structure and assembly of the alpha-carboxysome in the marine cyanobacterium Prochlorococcus.
Nat.Plants, 10, 2024
|
|
2AGV
 | | Crystal structure of the SR CA2+-ATPASE with BHQ and TG | | Descriptor: | 2,5-DITERT-BUTYLBENZENE-1,4-DIOL, OCTANOIC ACID [3S-[3ALPHA, 3ABETA, ... | | Authors: | Toyoshima, C, Obara, K, Norimatsu, Y. | | Deposit date: | 2005-07-27 | | Release date: | 2005-10-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Inaugural Article: Structural role of countertransport revealed in Ca2+ pump crystal structure in the absence of Ca2+.
Proc.Natl.Acad.Sci.USA, 102, 2005
|
|
