4AU2
 
 | | Crystal Structure of a Hsp47-collagen complex | | Descriptor: | 15ER COLLAGEN MODEL PEPTIDE 15-R8, SERPIN PEPTIDASE INHIBITOR, CLADE H (HEAT SHOCK PROTEIN 47), ... | | Authors: | Widmer, C, Gebauer, J.M, Brunstein, E, Drogemuller, C, Leeb, T, Baumann, U. | | Deposit date: | 2012-05-13 | | Release date: | 2012-08-15 | | Last modified: | 2015-04-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular Basis for the Action of the Collagen-Specific Chaperone Hsp47/Serpinh1 and its Structure-Specific Client Recognition.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4AU3
 | | Crystal Structure of a Hsp47-collagen complex | | Descriptor: | 18ER COLLAGEN MODEL PEPTIDE 15-R8, SERPIN PEPTIDASE INHIBITOR, CLADE H (HEAT SHOCK PROTEIN 47 ), ... | | Authors: | Widmer, C, Gebauer, J.M, Brunstein, E, Rodenbaum, S, Zaucke, F, Drogemuller, C, Leeb, T, Baumann, U. | | Deposit date: | 2012-05-14 | | Release date: | 2012-08-15 | | Last modified: | 2012-08-29 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Molecular Basis for the Action of the Collagen-Specific Chaperone Hsp47/Serpinh1 and its Structure-Specific Client Recognition.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4AU4
 | | Crystal Structure of Hsp47 | | Descriptor: | SERPIN PEPTIDASE INHIBITOR, CLADE H (HEAT SHOCK PROTEIN 47), MEMBER 1, ... | | Authors: | Widmer, C, Gebauer, J.M, Brunstein, E, Rodenbaum, S, Zaucke, F, Drogemuller, C, Leeb, T, Baumann, U. | | Deposit date: | 2012-05-14 | | Release date: | 2012-08-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Molecular Basis for the Action of the Collagen-Specific Chaperone Hsp47/Serpinh1 and its Structure-Specific Client Recognition.
Proc.Natl.Acad.Sci.USA, 109, 2012
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6NE5
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5IEZ
 | | Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design | | Descriptor: | 3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Zhao, B. | | Deposit date: | 2016-02-25 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
FEBS Lett., 591, 2017
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5IF4
 | | Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design | | Descriptor: | 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Zhao, B. | | Deposit date: | 2016-02-25 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.392 Å) | | Cite: | Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
FEBS Lett., 591, 2017
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2KLX
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5WLY
 | | E. coli LpxH- 8 mutations | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Bohl, T.E, Aihara, H, Shi, K, Lee, J.K. | | Deposit date: | 2017-07-28 | | Release date: | 2018-04-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The substrate-binding cap of the UDP-diacylglucosamine pyrophosphatase LpxH is highly flexible, enabling facile substrate binding and product release.
J. Biol. Chem., 293, 2018
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6NOJ
 | | 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: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
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6NM7
 | | PD-L1 IgV domain bound to fragment | | Descriptor: | 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, Programmed cell death 1 ligand 1 | | Authors: | Perry, E, Zhao, B. | | Deposit date: | 2019-01-10 | | Release date: | 2019-02-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.426 Å) | | Cite: | Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
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5WFP
 | | Ligand-bound Ras:SOS:Ras complex | | Descriptor: | 6-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ... | | Authors: | Sun, Q, Phan, J, Burns, M.C, Fesik, S.W. | | Deposit date: | 2017-07-12 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling.
Anal. Biochem., 548, 2018
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5WFQ
 | | Ligand-bound Ras:SOS:Ras complex | | Descriptor: | 7-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ... | | Authors: | Sun, Q, Phan, J, Burns, M.C, Fesik, S.W. | | Deposit date: | 2017-07-12 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling.
Anal. Biochem., 548, 2018
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7M3Z
 | | Structure of TIM-3 in complex with N-(4-(8-chloro-2-mehtyl-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)-3-methylphenyl)methanesulfonamdide (compound 35) | | Descriptor: | CALCIUM ION, Hepatitis A virus cellular receptor 2, N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide | | Authors: | Rietz, T.A. | | Deposit date: | 2021-03-19 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3).
J.Med.Chem., 64, 2021
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7M3Y
 | | Structure of TIM-3 in complex with 8-chloro-2-methyl-9-(3-mehtylpyridin-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one (compound 22) | | Descriptor: | (4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one, CALCIUM ION, Hepatitis A virus cellular receptor 2 | | Authors: | Rietz, T.A. | | Deposit date: | 2021-03-19 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3).
J.Med.Chem., 64, 2021
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7M41
 | | Structure of TIM-3 in complex with N-(4-(8-chloro-2-methyl-5-oxo-5,6-dihydro-[1,2,4]traizolo[1,5-c]quinazolin-9-yl)-3-methylphenyl)-1H-imidazole-2-sulfonamide (compound 38) | | Descriptor: | CALCIUM ION, Hepatitis A virus cellular receptor 2, N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}-1H-imidazole-2-sulfonamide | | Authors: | Rietz, T.A. | | Deposit date: | 2021-03-19 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3).
J.Med.Chem., 64, 2021
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3FW4
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3FW5
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6DM8
 | | Understanding the Species Selectivity of Myeloid cell leukemia-1 (Mcl-1) inhibitors | | Descriptor: | 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 homolog - MBP chimera, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Zhao, B. | | Deposit date: | 2018-06-04 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors.
Biochemistry, 57, 2018
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6BVL
 | | Ras:SOS:Ras in complex with a small molecule activator | | Descriptor: | FORMIC ACID, GLYCEROL, GTPase HRAS, ... | | Authors: | Phan, J, Abbott, J, Fesik, S.W. | | Deposit date: | 2017-12-13 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.748 Å) | | Cite: | Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 61, 2018
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6BVI
 | | Ras:SOS:Ras in complex with a small molecule activator | | Descriptor: | 6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Phan, J, Abbott, J, Fesik, S.W. | | Deposit date: | 2017-12-13 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.746 Å) | | Cite: | Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 61, 2018
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6BVM
 | | Ras:SOS:Ras in complex with a small molecule activator | | Descriptor: | (2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one, FORMIC ACID, GLYCEROL, ... | | Authors: | Phan, J, Abbott, J, Fesik, S.W. | | Deposit date: | 2017-12-13 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.796 Å) | | Cite: | Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 61, 2018
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6BVK
 | | Ras:SOS:Ras in complex with a small molecule activator | | Descriptor: | FORMIC ACID, GLYCEROL, GTPase HRas, ... | | Authors: | Phan, J, Abbott, J, Fesik, S.W. | | Deposit date: | 2017-12-13 | | Release date: | 2018-10-24 | | Last modified: | 2019-05-01 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 61, 2018
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6UFX
 | | WD repeat-containing protein 5 complexed with N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide (compound 13) | | Descriptor: | N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide, WD repeat-containing protein 5 | | Authors: | Rietz, T.A, Fesik, S.W, Zhao, B. | | Deposit date: | 2019-09-25 | | Release date: | 2020-01-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.015 Å) | | Cite: | Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core.
J.Med.Chem., 63, 2020
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6UCS
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7U9Y
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