8E5N
 
 | | Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 10 | | Descriptor: | 1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L, Gathiaka, S. | | Deposit date: | 2022-08-22 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.538 Å) | | Cite: | Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods.
Bioorg.Med.Chem.Lett., 84, 2023
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8E5M
 | | Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 6 | | Descriptor: | 1-{[(3S,4S)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L, Gathiaka, S. | | Deposit date: | 2022-08-22 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods.
Bioorg.Med.Chem.Lett., 84, 2023
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6V7F
 | | Human Arginase1 Complexed with Bicyclic Inhibitor Compound 13 | | Descriptor: | Arginase-1, MANGANESE (II) ION, {3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-) | | Authors: | Palte, R.L, Lesburg, C.A. | | Deposit date: | 2019-12-08 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy.
Acs Med.Chem.Lett., 11, 2020
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6V7C
 | | Human Arginase1 Complexed with Bicyclic Inhibitor Compound 3 | | Descriptor: | Arginase-1, MANGANESE (II) ION, {3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-) | | Authors: | Palte, R.L. | | Deposit date: | 2019-12-08 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy.
Acs Med.Chem.Lett., 11, 2020
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6V7D
 | | Human Arginase1 Complexed with Bicyclic Inhibitor Compound 10 | | Descriptor: | Arginase-1, MANGANESE (II) ION, {3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-) | | Authors: | Palte, R.L, Lesburg, C.A. | | Deposit date: | 2019-12-08 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy.
Acs Med.Chem.Lett., 11, 2020
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6V7E
 | | Human Arginase1 Complexed with Bicyclic Inhibitor Compound 12 | | Descriptor: | 3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L. | | Deposit date: | 2019-12-08 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy.
Acs Med.Chem.Lett., 11, 2020
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7LEY
 | | Trimeric human Arginase 1 in complex with mAb5 | | Descriptor: | Arginase-1, MANGANESE (II) ION, mAb5 heavy chain, ... | | Authors: | Gomez-Llorente, Y, Scapin, G, Palte, R.L. | | Deposit date: | 2021-01-15 | | Release date: | 2021-09-01 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | Cryo-EM structures of inhibitory antibodies complexed with arginase 1 provide insight into mechanism of action.
Commun Biol, 4, 2021
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7LEZ
 | | Trimeric human Arginase 1 in complex with mAb1 - 2 hArg:2 mAb1 complex | | Descriptor: | Arginase-1, MANGANESE (II) ION, mAb1 heavy chain, ... | | Authors: | Gomez-Llorente, Y, Scapin, G, Palte, R.L. | | Deposit date: | 2021-01-15 | | Release date: | 2021-09-01 | | Method: | ELECTRON MICROSCOPY (4.15 Å) | | Cite: | Cryo-EM structures of inhibitory antibodies complexed with arginase 1 provide insight into mechanism of action.
Commun Biol, 4, 2021
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7LEX
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7LF0
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7LF2
 | | Trimeric human Arginase 1 in complex with mAb4 | | Descriptor: | Arginase-1, MANGANESE (II) ION, mAb4 monoclonal antibody heavy chain, ... | | Authors: | Gomez-Llorente, Y, Scapin, G, Palte, R.L. | | Deposit date: | 2021-01-15 | | Release date: | 2021-09-01 | | Method: | ELECTRON MICROSCOPY (3.72 Å) | | Cite: | Cryo-EM structures of inhibitory antibodies complexed with arginase 1 provide insight into mechanism of action.
Commun Biol, 4, 2021
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7LF1
 | | Trimeric human Arginase 1 in complex with mAb3 | | Descriptor: | Arginase-1, MANGANESE (II) ION, mAb3 heavy chain, ... | | Authors: | Gomez-Llorente, Y, Scapin, G, Palte, R.L. | | Deposit date: | 2021-01-15 | | Release date: | 2021-09-01 | | Method: | ELECTRON MICROSCOPY (4.04 Å) | | Cite: | Cryo-EM structures of inhibitory antibodies complexed with arginase 1 provide insight into mechanism of action.
Commun Biol, 4, 2021
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7KLM
 | | Human Arginase1 Complexed with Inhibitor Compound 24a | | Descriptor: | 3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L. | | Deposit date: | 2020-10-30 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology.
Acs Med.Chem.Lett., 12, 2021
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7KLL
 | | Human Arginase1 Complexed with Inhibitor Compound 18 | | Descriptor: | 3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L. | | Deposit date: | 2020-10-30 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology.
Acs Med.Chem.Lett., 12, 2021
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7KLK
 | | Human Arginase1 Complexed with Inhibitor Compound 3a | | Descriptor: | 1,2-ETHANEDIOL, 3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, ... | | Authors: | Palte, R.L. | | Deposit date: | 2020-10-30 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Structure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology.
Acs Med.Chem.Lett., 12, 2021
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7K4I
 | | Human Arginase 1 in complex with compound 06. | | Descriptor: | 3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L. | | Deposit date: | 2020-09-15 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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7K4G
 | | Human Arginase 1 in complex with compound 01. | | Descriptor: | 3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L. | | Deposit date: | 2020-09-15 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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7K4H
 | | Human Arginase 1 in complex with compound 04. | | Descriptor: | 3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L. | | Deposit date: | 2020-09-15 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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7K4K
 | | Human Arginase 1 in complex with compound 52. | | Descriptor: | 3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L. | | Deposit date: | 2020-09-15 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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7K4J
 | | Human Arginase 1 in complex with compound 51. | | Descriptor: | 3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L. | | Deposit date: | 2020-09-15 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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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
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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: | 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
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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: | 2021-11-17 | | 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
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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: | 2021-11-17 | | 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
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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
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