3RD4
| Crystal structure of PROPEN_03304 from Proteus penneri ATCC 35198 Northeast Structural Genomics Consortium target id PvR55 | Descriptor: | uncharacterized protein | Authors: | Seetharaman, J, Min, S, Kuzin, A, Wang, D, Ciccosanti, C, Sahdev, S, Nair, R, Rost, B, Acton, T.B, Xiao, R, Everett, J.K, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2011-03-31 | Release date: | 2011-05-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of PROPEN_03304 from Proteus penneri ATCC 35198 Northeast Structural Genomics Consortium target id PvR55 To be Published
|
|
1HQD
| PSEUDOMONAS CEPACIA LIPASE COMPLEXED WITH TRANSITION STATE ANALOGUE OF 1-PHENOXY-2-ACETOXY BUTANE | Descriptor: | (RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE, CALCIUM ION, LIPASE | Authors: | Luic, M, Tomic, S, Lescic, I, Ljubovic, E, Sepac, D, Sunjic, V, Vitale, L, Saenger, W, Kojic-Prodic, B. | Deposit date: | 2000-12-15 | Release date: | 2001-08-22 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Complex of Burkholderia cepacia lipase with transition state analogue of 1-phenoxy-2-acetoxybutane: biocatalytic, structural and modelling study. Eur.J.Biochem., 268, 2001
|
|
7KU0
| Data clustering and dynamics of chymotrypsinogen cluster 138 (yellow) structure | Descriptor: | Chymotrypsinogen A, SULFATE ION | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | Deposit date: | 2020-11-24 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol, 78, 2022
|
|
7KU1
| Data clustering and dynamics of chymotrypsinogen cluster 139 (green) structure | Descriptor: | Chymotrypsinogen A, SULFATE ION | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | Deposit date: | 2020-11-24 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol, 78, 2022
|
|
7KU2
| Data clustering and dynamics of chymotrypsinogen clulster 140 (structure) | Descriptor: | Chymotrypsinogen A, SULFATE ION | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | Deposit date: | 2020-11-24 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.185 Å) | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol, 78, 2022
|
|
7KU3
| Data clustering and dynamics of chymotrypsinogen cluster 141 (cyan) structure | Descriptor: | Chymotrypsinogen A, SULFATE ION | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | Deposit date: | 2020-11-24 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol, 78, 2022
|
|
7KTZ
| Data clustering and dynamics of chymotrypsinogen cluster 131 (purple) structure | Descriptor: | Chymotrypsinogen A, SULFATE ION | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | Deposit date: | 2020-11-24 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol, 78, 2022
|
|
7KTY
| Data clustering and dynamics of chymotrypsinogen average structure | Descriptor: | Chymotrypsinogen A, SULFATE ION | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Shi, W, Sweet, R.M, Soares, A.S, Bernstein, H.J. | Deposit date: | 2020-11-24 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol, 78, 2022
|
|
6Z10
| Crystal structure of a humanized (K18E, K269N) rat succinate receptor SUCNR1 (GPR91) in complex with a nanobody and antagonist | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid, CHLORIDE ION, ... | Authors: | Haffke, M, Villard, F. | Deposit date: | 2020-05-11 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.269 Å) | Cite: | Discovery and Optimization of Novel SUCNR1 Inhibitors: Design of Zwitterionic Derivatives with a Salt Bridge for the Improvement of Oral Exposure. J.Med.Chem., 63, 2020
|
|
4E88
| CRYSTAL STRUCTURE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH13, Northeast Structural Genomics Consortium Target OR51 | Descriptor: | DE NOVO DESIGNED CYSTEINE ESTERASE ECH13, GLYCEROL | Authors: | Kuzin, A, Su, M, Seetharaman, J, Xiao, X, Sahdev, S, Ciccosanti, C, Richter, F, Everett, J.K, Acton, T.B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2012-03-19 | Release date: | 2012-04-11 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Northeast Structural Genomics Consortium Target OR51 To be Published
|
|
7MNG
| Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy) | Descriptor: | (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name), 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2021-04-30 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
|
|
7MRR
| Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Leupeptin | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, LEUPEPTIN | Authors: | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2021-05-08 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
|
|
7A60
| Crystal structure of VIM-2 with hydrolyzed faropenem (ring-open form) | Descriptor: | (5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid, Beta-lactamase VIM-2, FORMIC ACID, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2020-08-24 | Release date: | 2021-02-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Faropenem reacts with serine and metallo-beta-lactamases to give multiple products. Eur.J.Med.Chem., 215, 2021
|
|
7A61
| Crystal structure of KPC-2 with hydrolyzed faropenem (ring-open form) | Descriptor: | (2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-butyl-2,3-dihydro-1,3-thiazole-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | Deposit date: | 2020-08-24 | Release date: | 2021-02-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Faropenem reacts with serine and metallo-beta-lactamases to give multiple products. Eur.J.Med.Chem., 215, 2021
|
|
7A63
| Crystal structure of L1 with hydrolyzed faropenem (imine, ring-closed form) | Descriptor: | (2R,5S)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydrothiazole-4-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2020-08-24 | Release date: | 2021-02-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.57000113 Å) | Cite: | Faropenem reacts with serine and metallo-beta-lactamases to give multiple products. Eur.J.Med.Chem., 215, 2021
|
|
3ZGG
| Crystal structure of the Fucosylgalactoside alpha N- acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with NPE caged UDP-Gal (C222(1) space group) | Descriptor: | 1-(2-NITROPHENYL)ETHYL UDP-GALACTOSE, GLYCEROL, HISTO-BLOOD GROUP ABO SYSTEM TRANSFERASE, ... | Authors: | Jorgensen, R, Batot, G.O, Hindsgaul, O, Tanaka, H, Perez, S, Imberty, A, Breton, C, Royant, A, Palcic, M.M. | Deposit date: | 2012-12-17 | Release date: | 2014-01-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of a Human Blood Group Glycosyltransferase in Complex with a Photo-Activatable Udp-Gal Derivative Reveal Two Different Binding Conformations Acta Crystallogr.,Sect.F, 70, 2014
|
|
8QVH
| Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound. | Descriptor: | 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid, Bifunctional epoxide hydrolase 2 | Authors: | Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G. | Deposit date: | 2023-10-18 | Release date: | 2024-08-14 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Exploring serial crystallography for drug discovery. Iucrj, 11, 2024
|
|
8QVF
| Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound. | Descriptor: | 1-(1-adamantyl)-3-(1-methylsulfonylpiperidin-4-yl)urea, Bifunctional epoxide hydrolase 2 | Authors: | Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G. | Deposit date: | 2023-10-18 | Release date: | 2024-08-14 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Exploring serial crystallography for drug discovery. Iucrj, 11, 2024
|
|
8QWG
| Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound. | Descriptor: | Bifunctional epoxide hydrolase 2, TRIETHYLENE GLYCOL | Authors: | Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G. | Deposit date: | 2023-10-19 | Release date: | 2024-08-14 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Exploring serial crystallography for drug discovery. Iucrj, 11, 2024
|
|
8QVL
| Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound. | Descriptor: | 2-[(5-BROMO-2-PYRIDYL)-METHYL-AMINO]ETHANOL, Bifunctional epoxide hydrolase 2, DIMETHYL SULFOXIDE, ... | Authors: | Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G. | Deposit date: | 2023-10-18 | Release date: | 2024-08-14 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Exploring serial crystallography for drug discovery. Iucrj, 11, 2024
|
|
8QVG
| Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound. | Descriptor: | Bifunctional epoxide hydrolase 2, N-(3,3-DIPHENYLPROPYL)PYRROLIDINE-1-CARBOXAMIDE | Authors: | Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G. | Deposit date: | 2023-10-18 | Release date: | 2024-08-14 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Exploring serial crystallography for drug discovery. Iucrj, 11, 2024
|
|
7MGU
| |
8QVK
| Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound. | Descriptor: | Bifunctional epoxide hydrolase 2, N-(5,5-dioxodibenzothiophen-2-yl)-4,4-difluoro-piperidine-1-carboxamide | Authors: | Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G. | Deposit date: | 2023-10-18 | Release date: | 2024-08-14 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Exploring serial crystallography for drug discovery. Iucrj, 11, 2024
|
|
8QWI
| Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound. | Descriptor: | 2-(1H-BENZIMIDAZOL-2-YLSULFANYL)ETHANOL, Bifunctional epoxide hydrolase 2, SULFATE ION | Authors: | Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G. | Deposit date: | 2023-10-19 | Release date: | 2024-08-14 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Exploring serial crystallography for drug discovery. Iucrj, 11, 2024
|
|
8QVM
| Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound. | Descriptor: | Bifunctional epoxide hydrolase 2, TRIETHYLENE GLYCOL | Authors: | Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G. | Deposit date: | 2023-10-18 | Release date: | 2024-08-14 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Exploring serial crystallography for drug discovery. Iucrj, 11, 2024
|
|