7RL2
 
 | |
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
|
|
6QFT
 | | Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidin 1b | | Descriptor: | 1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Wolle, P, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-01-10 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Characterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and a Report on a Unique DFG-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7).
J.Med.Chem., 62, 2019
|
|
4YI8
 | |
8VXD
 | |
8VFP
 | |
4Y8Y
 | |
8VXF
 | | Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 15 | | Descriptor: | (2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine, Casein kinase I isoform delta | | Authors: | Thompson, A.A, Milligan, C.M, Sharma, S. | | Deposit date: | 2024-02-04 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions.
Acs Med.Chem.Lett., 15, 2024
|
|
6R2O
 | | Hemoglobin structure from serial crystallography with a 3D-printed nozzle. | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Hemoglobin subunit alpha, ... | | Authors: | Oberthuer, D, Yefanov, O, Sarrou, I. | | Deposit date: | 2019-03-18 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Ultracompact 3D microfluidics for time-resolved structural biology.
Nat Commun, 11, 2020
|
|
4MPV
 | | Human beta-tryptase co-crystal structure with (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide | | Descriptor: | (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | White, A, Stein, A.J, Suto, R. | | Deposit date: | 2013-09-13 | | Release date: | 2015-03-18 | | Last modified: | 2019-09-25 | | Method: | X-RAY DIFFRACTION (2.305 Å) | | Cite: | Target-Directed Self-Assembly of Homodimeric Drugs Against beta-Tryptase.
Acs Med.Chem.Lett., 9, 2018
|
|
6FD8
 | | Gamma-s crystallin dimer | | Descriptor: | Beta-crystallin S | | Authors: | Mabbitt, P.D, Thorn, D.C, Jackson, C.J, Carver, J.A. | | Deposit date: | 2017-12-22 | | Release date: | 2018-12-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Structure and Stability of the Disulfide-Linked gamma S-Crystallin Dimer Provide Insight into Oxidation Products Associated with Lens Cataract Formation.
J. Mol. Biol., 431, 2019
|
|
6ETO
 | | Atomic resolution structure of RNase A (data collection 5) | | Descriptor: | ISOPROPYL ALCOHOL, Ribonuclease pancreatic | | Authors: | Caterino, M, Vergara, A, Merlino, A. | | Deposit date: | 2017-10-27 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | The Alkylquinolone Repertoire of Pseudomonas aeruginosa is Linked to Structural Flexibility of the FabH-like 2-Heptyl-3-hydroxy-4(1H)-quinolone (PQS) Biosynthesis Enzyme PqsBC.
Chembiochem, 2018
|
|
4Y9W
 | | Aspartic Proteinase Sapp2 Secreted from Candida Parapsilosis at 0.82 A Resolution. | | Descriptor: | Aspartic acid endopeptidase Sapp2, PEPTIDE | | Authors: | Dostal, J, Brynda, J, Hruskova-Heidingsfeldova, O, Rezacova, P, Mareckova, L, Pichova, I. | | Deposit date: | 2015-02-17 | | Release date: | 2016-11-30 | | Last modified: | 2019-09-04 | | Method: | X-RAY DIFFRACTION (0.83 Å) | | Cite: | Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis.
Acta Crystallogr.,Sect.D, 71, 2015
|
|
4MQI
 | |
4MQT
 | | Structure of active human M2 muscarinic acetylcholine receptor bound to the agonist iperoxo and allosteric modulator LY2119620 | | Descriptor: | 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide, 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium, Muscarinic acetylcholine receptor M2, ... | | Authors: | Kruse, A.C, Ring, A.M, Manglik, A, Hu, J, Hu, K, Eitel, K, Huebner, H, Pardon, E, Valant, C, Sexton, P.M, Christopoulos, A, Felder, C.C, Gmeiner, P, Steyaert, J, Weis, W.I, Garcia, K.C, Wess, J, Kobilka, B.K. | | Deposit date: | 2013-09-16 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Activation and allosteric modulation of a muscarinic acetylcholine receptor.
Nature, 504, 2013
|
|
8V8Z
 | |
4YU3
 | |
4YCK
 | |
5SXN
 | | Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | | Deposit date: | 2016-08-09 | | Release date: | 2016-11-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
|
|
6R4C
 | | Aurora-A in complex with shape-diverse fragment 57 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, CHLORIDE ION, ... | | Authors: | Bayliss, R, McIntyre, P.J. | | Deposit date: | 2019-03-22 | | Release date: | 2019-05-01 | | Last modified: | 2019-07-10 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase.
Chemistry, 25, 2019
|
|
4YVE
 | | ROCK 1 bound to methoxyphenyl thiazole inhibitor | | Descriptor: | 2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide, Rho-associated protein kinase 1 | | Authors: | Jacobs, M.D. | | Deposit date: | 2015-03-19 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
J.Med.Chem., 58, 2015
|
|
6F14
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24) | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2017-11-21 | | Release date: | 2018-12-12 | | Method: | X-RAY DIFFRACTION (1.867 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
|
|
5SZQ
 | | Protocadherin Gamma A4 extracellular cadherin domains 3-6 | | 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: | Goodman, K.M, Mannepalli, S, Bahna, F, Honig, B, Shapiro, L. | | Deposit date: | 2016-08-14 | | Release date: | 2016-11-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.608 Å) | | Cite: | gamma-Protocadherin structural diversity and functional implications.
Elife, 5, 2016
|
|
6F18
 | | Structure of Mb NMH H64V, V68A mutant complex with EDA | | Descriptor: | ETHYL ACETATE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Tinzl, M, Hayashi, T, Mori, T, Hilvert, D. | | Deposit date: | 2017-11-21 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Capture and characterization of a reactive haem-carbenoid complex in an artificial metalloenzyme
Nat Catal, 1, 2018
|
|
4N37
 | | Structure of langerin CRD I313 D288 complexed with Me-Man | | Descriptor: | C-type lectin domain family 4 member K, CALCIUM ION, methyl alpha-D-mannopyranoside | | Authors: | Feinberg, H, Rowntree, T.J.W, Tan, S.L.W, Drickamer, K, Weis, W.I, Taylor, M.E. | | Deposit date: | 2013-10-06 | | Release date: | 2013-11-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Common polymorphisms in human langerin change specificity for glycan ligands.
J.Biol.Chem., 288, 2013
|
|
