5Q1G
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q0L
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q0Y
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q1F
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q0S
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q17
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | 4-({5-bromo-2-oxo-1'-[(thiophen-2-yl)sulfonyl]spiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid, Bile acid receptor, Nuclear receptor coactivator peptide SRC2 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q1H
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q0N
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | 3-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q10
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q1D
| Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
|
|
6Y75
| BIL2 domain from T.thermophila BUBL1 locus (C1A-N143A) | Descriptor: | DI(HYDROXYETHYL)ETHER, FORMIC ACID, NAD(P)(+)--arginine ADP-ribosyltransferase, ... | Authors: | Ilari, A, Chiarini, V. | Deposit date: | 2020-02-28 | Release date: | 2021-02-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis of ubiquitination mediated by protein splicing in early Eukarya. Biochim Biophys Acta Gen Subj, 1865, 2021
|
|
6YRD
| SFX structure of dye-type peroxidase DtpB in the ferryl state | Descriptor: | MAGNESIUM ION, OXYGEN ATOM, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Lucic, M, Axford, D.A, Owen, R.L, Worrall, J.A.R, Hough, M.A. | Deposit date: | 2020-04-20 | Release date: | 2021-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Serial Femtosecond Zero Dose Crystallography Captures a Water-Free Distal Heme Site in a Dye-Decolorising Peroxidase to Reveal a Catalytic Role for an Arginine in Fe IV =O Formation. Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6YRC
| Spectroscopically-validated structure of DtpB from Streptomyces lividans in the ferric state | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, GLYCEROL, MAGNESIUM ION, ... | Authors: | Lucic, M, Dworkowski, F.S.N, Worrall, J.A.R, Hough, M.A. | Deposit date: | 2020-04-20 | Release date: | 2021-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Serial Femtosecond Zero Dose Crystallography Captures a Water-Free Distal Heme Site in a Dye-Decolorising Peroxidase to Reveal a Catalytic Role for an Arginine in Fe IV =O Formation. Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6YR4
| Dye-type peroxidase DtpB in the ferryl state: Spectroscopically Validated composite structure | Descriptor: | MAGNESIUM ION, OXYGEN ATOM, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Lucic, M, Dworkowski, F.S.N, Worrall, J.A.R, Hough, M.A. | Deposit date: | 2020-04-19 | Release date: | 2021-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Serial Femtosecond Zero Dose Crystallography Captures a Water-Free Distal Heme Site in a Dye-Decolorising Peroxidase to Reveal a Catalytic Role for an Arginine in Fe IV =O Formation. Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6YRJ
| SFX structure of dye-type peroxidase DtpB in the ferric state | Descriptor: | MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE, Putative iron-dependent peroxidase | Authors: | Lucic, M, Axford, D.A, Owen, R.L, Worrall, J.A.R, Hough, M.A. | Deposit date: | 2020-04-20 | Release date: | 2021-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Serial Femtosecond Zero Dose Crystallography Captures a Water-Free Distal Heme Site in a Dye-Decolorising Peroxidase to Reveal a Catalytic Role for an Arginine in Fe IV =O Formation. Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6Z68
| A novel metagenomic alpha/beta-fold esterase | Descriptor: | Acetyl esterase/lipase, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | Authors: | Bollinger, A, Thies, S, Hoeppner, A, Kobus, S, Jaeger, K.-E, Smits, S.H.J. | Deposit date: | 2020-05-28 | Release date: | 2020-12-30 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Crystal structures of a novel family IV esterase in free and substrate-bound form. Febs J., 288, 2021
|
|
6ZFW
| X-ray structure of the soluble N-terminal domain of T. cruzi PEX-14 | Descriptor: | ACETATE ION, BETA-MERCAPTOETHANOL, GLYCEROL, ... | Authors: | Softley, C.A, Ostertag, M.O, Sattler, M, Popowicz, G.P. | Deposit date: | 2020-06-18 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Deep learning model predicts water interaction sites on the surface of proteins using limited-resolution data. Chem.Commun.(Camb.), 56, 2020
|
|
6Z69
| A novel metagenomic alpha/beta-fold esterase | Descriptor: | 7-hydroxy-4-methyl-2H-chromen-2-one, Acetyl esterase/lipase, MAGNESIUM ION, ... | Authors: | Bollinger, A, Thies, S, Hoeppner, A, Kobus, S, Jaeger, K.-E, Smits, S.H.J. | Deposit date: | 2020-05-28 | Release date: | 2020-12-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Crystal structures of a novel family IV esterase in free and substrate-bound form. Febs J., 288, 2021
|
|
7EL2
| |
7EL3
| |
1GNL
| Hybrid Cluster Protein from Desulfovibrio desulfuricans X-ray structure at 1.25A resolution using synchrotron radiation at a wavelength of 0.933A | Descriptor: | ACETATE ION, HYBRID CLUSTER PROTEIN, IRON/SULFUR CLUSTER, ... | Authors: | Macedo, S, Mitchell, E.P, Romao, C.V, Cooper, S.J, Coelho, R, Liu, M.Y, Xavier, A.V, Legall, J, Bailey, S, Garner, D.C, Hagen, W.R, Teixeira, M, Carrondo, M.A, Lindley, P. | Deposit date: | 2001-10-05 | Release date: | 2002-04-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Hybrid Cluster Proteins (Hcps) from Desulfovibrio Desulfuricans Atcc 27774 and Desulfovibrio Vulgaris (Hildenborough): X-Ray Structures at 1.25 A Resolution Using Synchrotron Radiation. J.Biol.Inorg.Chem., 7, 2002
|
|
1GN9
| Hybrid Cluster Protein from Desulfovibrio desulfuricans ATCC 27774 X-ray structure at 2.6A resolution using synchrotron radiation at a wavelength of 1.722A | Descriptor: | HYBRID CLUSTER PROTEIN, IRON/SULFUR CLUSTER, IRON/SULFUR/OXYGEN HYBRID CLUSTER | Authors: | Macedo, S, Mitchell, E.P, Romao, C.V, Cooper, S.J, Coelho, R, Liu, M.Y, Xavier, A.V, Legall, J, Bailey, S, Garner, D.C, Hagen, W.R, Teixeira, M, Carrondo, M.A, Lindley, P. | Deposit date: | 2001-10-04 | Release date: | 2002-04-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Hybrid Cluster Proteins (Hcps) from Desulfovibrio Desulfuricans Atcc 27774 and Desulfovibrio Vulgaris (Hildenborough): X-Ray Structures at 1.25 A Resolution Using Synchrotron Radiation. J.Biol.Inorg.Chem., 7, 2002
|
|
8GDY
| Crystal structure of the human PDI first domain with 9 mutations | Descriptor: | 1,2-ETHANEDIOL, Protein disulfide-isomerase, THIOCYANATE ION | Authors: | Forouhar, F, Banayan, N.E, Loughlin, B.L, Singh, S, Wong, V, Hunt, H.S, Handelman, S.K, Price, N, Hunt, J.F. | Deposit date: | 2023-03-06 | Release date: | 2024-01-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Systematic enhancement of protein crystallization efficiency by bulk lysine-to-arginine (KR) substitution. Protein Sci., 33, 2024
|
|
8GDU
| Crystal structure of a mutant methyl transferase from Methanosarcina acetivorans, Northeast Structural Genomics Consortium (NESG) Target MvR53-11M | Descriptor: | Methyltransferase domain-containing protein, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Forouhar, F, Banayan, N.E, Loughlin, B.L, Singh, S, Wong, V, Hunt, H.S, Handelman, S.K, Price, N, Hunt, J.F. | Deposit date: | 2023-03-06 | Release date: | 2024-01-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Systematic enhancement of protein crystallization efficiency by bulk lysine-to-arginine (KR) substitution. Protein Sci., 33, 2024
|
|
1GNT
| Hybrid Cluster Protein from Desulfovibrio vulgaris. X-ray structure at 1.25A resolution using synchrotron radiation. | Descriptor: | HYBRID CLUSTER PROTEIN, IRON/SULFUR CLUSTER, IRON/SULFUR/OXYGEN HYBRID CLUSTER | Authors: | Macedo, S, Mitchell, E.P, Romao, C.V, Cooper, S.J, Coelho, R, Liu, M.Y, Xavier, A.V, Legall, J, Bailey, S, Garner, D.C, Hagen, W.R, Teixeira, M, Carrondo, M.A, Lindley, P. | Deposit date: | 2001-10-08 | Release date: | 2002-04-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Hybrid cluster proteins (HCPs) from Desulfovibrio desulfuricans ATCC 27774 and Desulfovibrio vulgaris (Hildenborough): X-ray structures at 1.25 A resolution using synchrotron radiation. J. Biol. Inorg. Chem., 7, 2002
|
|