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6NP9
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PD-L1 IGV DOMAIN V76T WITH FRAGMENT
Descriptor:Programmed cell death 1 ligand 1, SULFATE ION
Authors:Zhao, B., Perry, E.
Deposit date:2019-01-17
Release date:2019-02-20
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6NOJ
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PD-L1 IGV DOMAIN V76T WITH FRAGMENT
Descriptor:Programmed cell death 1 ligand 1, methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate
Authors:Zhao, B., Perry, E.
Deposit date:2019-01-16
Release date:2019-02-20
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6NOS
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PD-L1 IGV DOMAIN V76T WITH FRAGMENT
Descriptor:Programmed cell death 1 ligand 1, 1-[5-(3,5-dichlorophenyl)furan-2-yl]-N-methylmethanamine
Authors:Zhao, B., Perry, E.
Deposit date:2019-01-16
Release date:2019-02-20
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6NNV
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PD-L1 IGV DOMAIN COMPLEX WITH MACRO-CYCLIC PEPTIDE
Descriptor:Programmed cell death 1 ligand 1, macrocyclic peptide
Authors:Zhao, B., Perry, E.
Deposit date:2019-01-15
Release date:2019-02-20
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6NM7
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PD-L1 IGV DOMAIN BOUND TO FRAGMENT
Descriptor:Programmed cell death 1 ligand 1, 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
Authors:Perry, E., Zhao, B.
Deposit date:2019-01-10
Release date:2019-02-20
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (2.426 Å)
Cite:Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6NM8
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IGV-V76T BMS COMPOUND 105
Descriptor:Programmed cell death 1 ligand 1, N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine
Authors:Perry, E., Zhao, B., Fesik, S.
Deposit date:2019-01-10
Release date:2019-02-20
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (2.792 Å)
Cite:Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
6DNP
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CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTHASE IN COMPLEX WITH 2-F-3-METHYL-6-F-PHENYLDIKETOACID
Descriptor:Malate synthase G, MAGNESIUM ION, (2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid, ...
Authors:Krieger, I.V., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC), Mycobacterium Tuberculosis Structural Proteomics Project (XMTB)
Deposit date:2018-06-07
Release date:2018-09-05
Last modified:2018-10-31
Method:X-RAY DIFFRACTION (1.711 Å)
Cite:Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids.
J Chem Inf Model, 58, 2018
6DLJ
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CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTHASE IN COMPLEX WITH 2-NITRO-PHENYLDIKETOACID
Descriptor:Malate synthase G, MAGNESIUM ION, (2Z)-2-hydroxy-4-(2-nitrophenyl)-4-oxobut-2-enoic acid
Authors:Krieger, I.V., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)
Deposit date:2018-06-01
Release date:2018-09-05
Last modified:2018-10-31
Method:X-RAY DIFFRACTION (2.604 Å)
Cite:Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids.
J Chem Inf Model, 58, 2018
6DL9
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CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTHASE IN COMPLEX WITH 2,6-CL-PHENYLDIKETOACID
Descriptor:Malate synthase G, MAGNESIUM ION, 4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid
Authors:Krieger, I.V., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)
Deposit date:2018-05-31
Release date:2018-09-05
Last modified:2018-10-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids.
J Chem Inf Model, 58, 2018
6DKO
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CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTHASE IN COMPLEX WITH 2,6-F-PHENYLDIKETOACID
Descriptor:Malate synthase G, MAGNESIUM ION, 4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid
Authors:Krieger, I.V., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)
Deposit date:2018-05-30
Release date:2018-09-05
Last modified:2018-10-31
Method:X-RAY DIFFRACTION (1.556 Å)
Cite:Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids.
J Chem Inf Model, 58, 2018
6DAI
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DISCOVERY OF POTENT 2-ARYL-6,7-DIHYDRO-5HPYRROLO[ 1,2-A]IMIDAZOLES AS WDR5 WIN-SITE INHIBITORS USING FRAGMENT-BASED METHODS AND STRUCTURE-BASED DESIGN
Descriptor:WD repeat-containing protein 5, DIMETHYL SULFOXIDE, 6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline
Authors:Phan, J., Fesik, S.W.
Deposit date:2018-05-01
Release date:2018-09-05
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DAK
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DISCOVERY OF POTENT 2-ARYL-6,7-DIHYDRO-5HPYRROLO[ 1,2-A]IMIDAZOLES AS WDR5 WIN-SITE INHIBITORS USING FRAGMENT-BASED METHODS AND STRUCTURE-BASED DESIGN
Descriptor:WD repeat-containing protein 5, N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide, DIMETHYL SULFOXIDE
Authors:Phan, J., Fesik, S.W.
Deposit date:2018-05-01
Release date:2018-09-05
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DAR
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DISCOVERY OF POTENT 2-ARYL-6,7-DIHYDRO-5HPYRROLO[ 1,2-A]IMIDAZOLES AS WDR5 WIN-SITE INHIBITORS USING FRAGMENT-BASED METHODS AND STRUCTURE-BASED DESIGN
Descriptor:WD repeat-containing protein 5, N-(cyclopropylmethyl)-N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}-3-methoxybenzamide, SULFATE ION, ...
Authors:Phan, J., Fesik, S.W.
Deposit date:2018-05-01
Release date:2018-09-05
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DAS
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DISCOVERY OF POTENT 2-ARYL-6,7-DIHYDRO-5HPYRROLO[ 1,2-A]IMIDAZOLES AS WDR5 WIN-SITE INHIBITORS USING FRAGMENT-BASED METHODS AND STRUCTURE-BASED DESIGN
Descriptor:WD repeat-containing protein 5, N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-methylbenzamide
Authors:Phan, J., Fesik, S.W.
Deposit date:2018-05-01
Release date:2018-07-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6D9X
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DISCOVERY OF POTENT 2-ARYL-6,7-DIHYDRO-5HPYRROLO[ 1,2-A]IMIDAZOLES AS WDR5 WIN-SITE INHIBITORS USING FRAGMENT-BASED METHODS AND STRUCTURE-BASED DESIGN
Descriptor:WD repeat-containing protein 5, SODIUM ION, 2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
Authors:Phan, J., Fesik, S.W.
Deposit date:2018-04-30
Release date:2018-09-05
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6D55
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D56
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D59
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D5E
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D5G
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D5H
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D5J
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.751 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D5L
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D5M
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, MAGNESIUM ION, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.081 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D5V
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, MAGNESIUM ION, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018