6K8M
 
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6K5Q
 | | Crystal structure of lysozyme complexed with a bioactive compound from Jatropha gossypiifolia | | Descriptor: | ACETATE ION, GLYCEROL, Lysozyme C, ... | | Authors: | Kanal Elamparithi, B, Ankur, T, Sivakumar, M, Gunasekaran, K. | | Deposit date: | 2019-05-30 | | Release date: | 2020-05-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.177 Å) | | Cite: | Crystal structure of lysozyme complexed with a bioactive compound from Jatropha gossypiifolia
To Be Published
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6CDL
 | | HIV-1 wild type protease with GRL-03214A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | | Descriptor: | (2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2018-02-08 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis.
J. Med. Chem., 61, 2018
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6KIL
 | | N21Q mutant thioredoxin from Halobacterium salinarum NRC-1 | | Descriptor: | Thioredoxin | | Authors: | Arai, S, Shibazaki, C, Shimizu, R, Adachi, M, Ishibashi, M, Tokunaga, H, Tokunaga, M. | | Deposit date: | 2019-07-19 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Catalytic mechanism and evolutional characteristics of thioredoxin from Halobacterium salinarum NRC-1.
Acta Crystallogr.,Sect.D, 76, 2020
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6KGA
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6JSN
 | | Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2019-04-08 | | Release date: | 2019-08-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
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6NPN
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine-3-hydroxyindazole inhibitor | | Descriptor: | (7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Counago, R.M, dos Reis, C.V, Takarada, J.E, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-01-18 | | Release date: | 2019-02-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine-3-hydroxyindazole inhibitor
To Be Published
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6NMB
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6NMW
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6NOE
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6NCG
 | | Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to pyridin-benzenesulfonamide inhibitor | | Descriptor: | 4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide, SULFATE ION, Serine/threonine-protein kinase VRK2 | | Authors: | dos Reis, C.V, Chiodi, C.G, de Souza, G.P, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Counago, R.M, Massirer, K.B, Elkins, J.M, Arruda, P, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-11 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to pyridin-benzenesulfonamide inhibitor
To Be Published
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6NAZ
 | | Crystal structure of DIRAS 2/3 chimera in complex with GDP | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, GTP-binding protein Di-Ras2,GTP-binding protein Di-Ras3,GTP-binding protein Di-Ras2, ... | | Authors: | Gilbert, Y.H, Reger, A, Sharma, R, Bast, J, Kim, C. | | Deposit date: | 2018-12-06 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.081 Å) | | Cite: | Crystal structure of DIRAS 2/3 chimera in complex with GDP
To Be Published
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6NFZ
 | | Crystal structure of diphosphorylated HPK1 kinase domain in complex with sunitinib in the active state. | | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide | | Authors: | Johnson, E, McTigue, M, Cronin, C.N. | | Deposit date: | 2018-12-21 | | Release date: | 2019-05-01 | | Last modified: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (2.966 Å) | | Cite: | Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
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6NHK
 | | Mortalin nucleotide binding domain in the ADP-bound state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Page, R.C, Moseng, M.A, Nix, J.C. | | Deposit date: | 2018-12-23 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.777 Å) | | Cite: | Biophysical Consequences of EVEN-PLUS Syndrome Mutations for the Function of Mortalin.
J.Phys.Chem.B, 123, 2019
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6DH1
 | | Crystal structure of HIV-1 Protease NL4-3 I84V Mutant in complex with UMass1 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.971 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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4M8T
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4M94
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5SAK
 | | Endothiapepsin in complex with compound FU5-1 | | Descriptor: | (1Z,3Z)-3-(2-phenylhydrazinylidene)-2,3-dihydro-1H-isoindol-1-imine, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | Deposit date: | 2021-05-28 | | Release date: | 2021-09-01 | | Last modified: | 2021-09-29 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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5SAQ
 | | Endothiapepsin in complex with compound FU58-3 | | Descriptor: | 2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethan-1-ol, Endothiapepsin, GLYCEROL | | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | Deposit date: | 2021-05-28 | | Release date: | 2021-09-01 | | Last modified: | 2021-09-29 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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4WY1
 | | Crystal structure of human BACE-1 bound to Compound 24B | | Descriptor: | (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1 | | Authors: | Vajdos, F.F, Parris, K. | | Deposit date: | 2014-11-14 | | Release date: | 2015-03-04 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
J.Med.Chem., 58, 2015
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4WXI
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5SAR
 | | Endothiapepsin in complex with compound FU290-1 | | Descriptor: | (1,4-phenylene)bis(methylene) dicarbamimidothioate, Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | Deposit date: | 2021-05-28 | | Release date: | 2021-09-01 | | Last modified: | 2021-09-29 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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5SAO
 | | Endothiapepsin in complex with compound FU58-1 | | Descriptor: | 1,2-ETHANEDIOL, 6-[(8R)-2-({[(3,5-dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]pyrimidin-4-amine, Endothiapepsin, ... | | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | Deposit date: | 2021-05-28 | | Release date: | 2021-09-01 | | Last modified: | 2021-09-29 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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5SAL
 | | Endothiapepsin in complex with compound FU5-2 | | Descriptor: | (1Z)-1-imino-1H-isoindol-3-amine, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | | Deposit date: | 2021-05-28 | | Release date: | 2021-09-01 | | Last modified: | 2021-09-29 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
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6QFF
 | | Crystal Structure of Human Kallikrein 6 in complex with GSK144 | | Descriptor: | 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, GLYCEROL, Kallikrein-6 | | Authors: | Thorpe, J.H. | | Deposit date: | 2019-01-10 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Evaluation of a crystallographic surrogate for kallikrein 5 in the discovery of novel inhibitors for Netherton syndrome.
Acta Crystallogr.,Sect.F, 75, 2019
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