6N3G
 
 | | Crystal structure of histone lysine methyltransferase SmyD2 in complex with polyethylene glycol | | Descriptor: | DODECAETHYLENE GLYCOL, ETHANOL, N-lysine methyltransferase SMYD2, ... | | Authors: | Perry, E, Spellmon, N, Brunzelle, J, Yang, Z. | | Deposit date: | 2018-11-15 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Crystal structure of histone lysine methyltransferase SmyD2 in complex with polyethylene glycol
To be Published
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6NM8
 | | IgV-V76T BMS compound 105 | | Descriptor: | N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine, Programmed cell death 1 ligand 1 | | Authors: | Perry, E, Zhao, B, Fesik, S. | | Deposit date: | 2019-01-10 | | Release date: | 2019-02-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.792 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: | 2024-11-13 | | 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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6NOS
 | | PD-L1 IgV domain V76T with fragment | | Descriptor: | 1-[5-(3,5-dichlorophenyl)furan-2-yl]-N-methylmethanamine, Programmed cell death 1 ligand 1 | | Authors: | Zhao, B, Perry, E. | | Deposit date: | 2019-01-16 | | Release date: | 2019-02-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
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6NP9
 | | 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: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
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6NNV
 | | 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: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
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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: | 2024-10-16 | | 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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9CKG
 | | Crystal structure of SMYD2 active site mutant | | Descriptor: | DI(HYDROXYETHYL)ETHER, ETHANOL, GLYCEROL, ... | | Authors: | Sobota, J, Zhang, Y, Spellmon, N, Perry, E, Brunzelle, J, Yang, Z. | | Deposit date: | 2024-07-08 | | Release date: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure of the SMYD2-PARP1 Complex Reveals Both Productive and Allosteric Modes of Peptide Binding.
Biorxiv, 2024
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9CKF
 | | Crystal structure of SMYD2 secondary binding site mutant | | Descriptor: | GLYCEROL, N-lysine methyltransferase SMYD2, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Zhang, Y, Spellmon, N, Perry, E, Brunzelle, J, Yang, Z. | | Deposit date: | 2024-07-08 | | Release date: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the SMYD2-PARP1 Complex Reveals Both Productive and Allosteric Modes of Peptide Binding.
Biorxiv, 2024
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9CKC
 | | Crystal structure of SMYD2 in complex with two PARP1 peptides | | Descriptor: | N-lysine methyltransferase SMYD2, Poly [ADP-ribose] polymerase 1, processed C-terminus, ... | | Authors: | Zhang, Y, Alshammari, E, Spellmon, N, Brunzelle, J, Yang, Z. | | Deposit date: | 2024-07-08 | | Release date: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of the SMYD2-PARP1 Complex Reveals Both Productive and Allosteric Modes of Peptide Binding.
Biorxiv, 2024
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6NE5
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6BW8
 | | Mcl-1 complexed with small molecules | | Descriptor: | 7-{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-3-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Zhao, B. | | Deposit date: | 2017-12-14 | | Release date: | 2018-01-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design.
J. Med. Chem., 61, 2018
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6BW2
 | | Mcl-1 complexed with small molecules | | Descriptor: | 3-({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}methyl)benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Zhao, B. | | Deposit date: | 2017-12-14 | | Release date: | 2018-01-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design.
J. Med. Chem., 61, 2018
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