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5Q0L
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BU of 5q0l by Molmil
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
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BU of 5q0y by Molmil
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
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BU of 5q1f by Molmil
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:2021-11-17
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
5Q04
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BU of 5q04 by Molmil
Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromo-5-chlorothiophen-2-yl)sulfonyl-3-(5-bromo-1,3-thiazol-2-yl)urea
Descriptor: 4-bromo-N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-chlorothiophene-2-sulfonamide, Fructose-1,6-bisphosphatase 1
Authors:Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-04-18
Release date:2019-01-09
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.502 Å)
Cite:Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromo-5-chlorothiophen-2-yl)sulfonyl-3-(5-bromo-1,3-thiazol-2-yl)urea
To be published
5Q0N
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BU of 5q0n by Molmil
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
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BU of 5q10 by Molmil
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: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
5Q1D
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BU of 5q1d by Molmil
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:2021-11-17
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
5Q00
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BU of 5q00 by Molmil
Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 2-[3-[(5-bromo-1,3-thiazol-2-yl)carbamoylsulfamoyl]-1-methylindol-7-yl]oxyacetamide
Descriptor: 2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide, Fructose-1,6-bisphosphatase 1
Authors:Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-04-18
Release date:2019-01-16
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 2-[3-[(5-bromo-1,3-thiazol-2-yl)carbamoylsulfamoyl]-1-methylindol-7-yl]oxyacetamide
To be published
5Q0T
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BU of 5q0t by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
Descriptor: 2-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-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:2021-11-17
Method:X-RAY DIFFRACTION (2.14 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
5Q11
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BU of 5q11 by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
Descriptor: Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-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: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
5Q18
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BU of 5q18 by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
Descriptor: (2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}-N-(trans-4-hydroxycyclohexyl)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 (1.9 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
5PZV
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BU of 5pzv by Molmil
Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromopyridin-2-yl)-3-(4-chlorophenyl)sulfonylurea
Descriptor: Fructose-1,6-bisphosphatase 1, N-[(4-bromopyridin-2-yl)carbamoyl]-4-chlorobenzene-1-sulfonamide
Authors:Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-04-11
Release date:2019-01-09
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromopyridin-2-yl)-3-(4-chlorophenyl)sulfonylurea
To be published
5Q0A
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BU of 5q0a by Molmil
Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-cyanopyrazin-2-yl)-3-[3-(difluoromethoxy)phenyl]sulfonylurea
Descriptor: Fructose-1,6-bisphosphatase 1, N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-sulfonamide
Authors:Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-04-11
Release date:2019-01-09
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-cyanopyrazin-2-yl)-3-[3-(difluoromethoxy)phenyl]sulfonylurea
To be published
5Q0J
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BU of 5q0j by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
Descriptor: (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-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 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
5Q0X
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BU of 5q0x by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
Descriptor: 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ylic 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 (2.26 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
5Q15
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BU of 5q15 by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
Descriptor: (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-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 (1.9 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
5PZY
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BU of 5pzy by Molmil
Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-(2-chlorophenyl)sulfonylurea
Descriptor: Fructose-1,6-bisphosphatase 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-chlorobenzene-1-sulfonamide
Authors:Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-04-18
Release date:2019-01-09
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-(2-chlorophenyl)sulfonylurea
To be published
5Q0P
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BU of 5q0p by Molmil
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:2021-11-17
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
5Q16
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BU of 5q16 by Molmil
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:2021-11-17
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
5PZT
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BU of 5pzt by Molmil
Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethyl-4-phenylphenyl)sulfonylurea
Descriptor: Fructose-1,6-bisphosphatase 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-ethyl[1,1'-biphenyl]-4-sulfonamide
Authors:Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-04-18
Release date:2019-01-09
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethyl-4-phenylphenyl)sulfonylurea
To be published
5Q0K
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BU of 5q0k by Molmil
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:2021-11-17
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
5Q0V
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BU of 5q0v by Molmil
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:2021-11-17
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
5Q1A
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BU of 5q1a by Molmil
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:2021-11-17
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
5PZW
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BU of 5pzw by Molmil
Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea
Descriptor: AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Fructose-1,6-bisphosphatase 1, N,N'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)
Authors:Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-04-16
Release date:2019-01-09
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea
To be published
5Q0B
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BU of 5q0b by Molmil
Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromo-3-methyl-1,2-thiazol-5-yl)-3-(3-methylphenyl)sulfonylurea
Descriptor: Fructose-1,6-bisphosphatase 1, N-[(4-bromo-3-methyl-1,2-thiazol-5-yl)carbamoyl]-3-methylbenzene-1-sulfonamide
Authors:Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-04-18
Release date:2019-01-09
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromo-3-methyl-1,2-thiazol-5-yl)-3-(3-methylphenyl)sulfonylurea
To be published

218853

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