5Q0P
 
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}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: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 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
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5Q16
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide, 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
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5Q19
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-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: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.98 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
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5Q0K
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | 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 (1.8 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
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5Q0V
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)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: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.87 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
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5Q1A
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)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: | 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
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5Q0R
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | | 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 (1.91 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
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5Q0Z
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate | | 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: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.26 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
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5Q1I
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | 3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide, 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 (1.95 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
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6LCF
 | | Crystal Structure of beta-L-arabinobiose binding protein - native | | Descriptor: | ABC transporter substrate binding component, beta-L-arabinofuranose-(1-2)-beta-L-arabinofuranose | | Authors: | Miyake, M, Arakawa, T, Fushinobu, S. | | Deposit date: | 2019-11-18 | | Release date: | 2020-04-22 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural analysis of beta-L-arabinobiose-binding protein in the metabolic pathway of hydroxyproline-rich glycoproteins in Bifidobacterium longum.
Febs J., 287, 2020
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4WAK
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6T62
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5JO9
 | | Structural characterization of the thermostable Bradyrhizobium japonicum d-sorbitol dehydrogenase | | Descriptor: | PHOSPHATE ION, Ribitol 2-dehydrogenase, sorbitol | | Authors: | Fredslund, F, Otten, H, Navarro Poulsen, J.-C, Lo Leggio, L. | | Deposit date: | 2016-05-02 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.894 Å) | | Cite: | Structural characterization of the thermostable Bradyrhizobium japonicumD-sorbitol dehydrogenase.
Acta Crystallogr F Struct Biol Commun, 72, 2016
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1KTP
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6T6P
 | | Crystal structure of Klebsiella pneumoniae FabG2(NADH-dependent) at 1.57 A resolution | | Descriptor: | 3-oxoacyl-[acyl-carrier protein] reductase, GLYCEROL, PHOSPHATE ION | | Authors: | Vella, P, Schnell, R, Lindqvist, Y, Schneider, G. | | Deposit date: | 2019-10-18 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
Bioorg.Med.Chem., 30, 2021
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5K59
 | | Crystal structure of LukGH from Staphylococcus aureus in complex with a neutralising antibody | | Descriptor: | CHLORIDE ION, Fab heavy chain, Fab light chain, ... | | Authors: | Welin, M, Logan, D.T, Badarau, A, Mirkina, I, Zauner, G, Dolezilkova, I, Nagy, E. | | Deposit date: | 2016-05-23 | | Release date: | 2016-08-10 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Context matters: The importance of dimerization-induced conformation of the LukGH leukocidin of Staphylococcus aureus for the generation of neutralizing antibodies.
Mabs, 8, 2016
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1L7E
 | | Crystal Structure of R. rubrum Transhydrogenase Domain I with Bound NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, nicotinamide nucleotide Transhydrogenase, subunit alpha 1 | | Authors: | Prasad, G.S, Wahlberg, M, Sridhar, V, Yamaguchi, M, Hatefi, Y, Stout, C.D. | | Deposit date: | 2002-03-14 | | Release date: | 2002-11-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structures of Transhydrogenase Domain I
with and without Bound NADH
Biochemistry, 41, 2002
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6T60
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6T6N
 | | Crystal structure of Klebsiella pneumoniae FabG2(NADH-dependent) in complex with NADH at 2.5 A resolution | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 3-oxoacyl-[acyl-carrier protein] reductase, D-MALATE, ... | | Authors: | Vella, P, Schnell, R, Lindqvist, Y, Schneider, G. | | Deposit date: | 2019-10-18 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
Bioorg.Med.Chem., 30, 2021
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1L9O
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6T77
 | | Crystal structure of Klebsiella pneumoniae FabG(NADPH-dependent) NADP-complex at 1.75 A resolution | | Descriptor: | 3-oxoacyl-ACP reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Vella, P, Schnell, R, Lindqvist, Y, Schneider, G. | | Deposit date: | 2019-10-21 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
Bioorg.Med.Chem., 30, 2021
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1L1C
 | | Structure of the LicT Bacterial Antiterminator Protein in Complex with its RNA Target | | Descriptor: | Transcription antiterminator licT, licT mRNA antiterminator hairpin | | Authors: | Yang, Y, Declerck, N, Manival, X, Aymerich, S, Kochoyan, M. | | Deposit date: | 2002-02-15 | | Release date: | 2002-03-27 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the LicT-RNA antitermination complex: CAT clamping RAT.
EMBO J., 21, 2002
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1L9Q
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1L9R
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5XX3
 | | A BPTI-[5,55] variant with C14GA38G mutations | | Descriptor: | Pancreatic trypsin inhibitor, SULFATE ION | | Authors: | Islam, M.M. | | Deposit date: | 2017-07-01 | | Release date: | 2018-07-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Hydrophobic surface residues can stabilize a protein through improved water-protein interactions.
Febs J., 2019
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