8F1G
 
 | | Crystal structure of human WDR5 in complex with compound WM662 | | Descriptor: | (2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid, GLYCEROL, SULFATE ION, ... | | Authors: | Liu, H. | | Deposit date: | 2022-11-05 | | Release date: | 2023-01-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of WDR5-MYC Interaction.
Acs Chem.Biol., 18, 2023
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7S4A
 | | MRG15 complex with PALB2 peptide | | Descriptor: | Mortality factor 4-like protein 1, Partner and localizer of BRCA2 | | Authors: | Korolev, S, Deveryshetty, J. | | Deposit date: | 2021-09-08 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.693 Å) | | Cite: | Structural Insight into the Mechanism of PALB2 Interaction with MRG15.
Genes (Basel), 12, 2021
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8G3C
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8G3E
 | | Crystal structure of human WDR5 in complex with (1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide (compound 2, WDR5-MYC inhibitor) | | Descriptor: | (1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide, WD repeat-containing protein 5 | | Authors: | Zhao, M. | | Deposit date: | 2023-02-07 | | Release date: | 2023-06-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery and Structure-Based Design of Inhibitors of the WD Repeat-Containing Protein 5 (WDR5)-MYC Interaction.
J.Med.Chem., 66, 2023
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8FW4
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6E66
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1WAV
 | | CRYSTAL STRUCTURE OF FORM B MONOCLINIC CRYSTAL OF INSULIN | | Descriptor: | INSULIN, PHENOL, ZINC ION | | Authors: | Liang, D.-C, Ding, J.-H, Chang, W.-R, Wan, Z.-L. | | Deposit date: | 1996-02-28 | | Release date: | 1997-02-28 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular replacement study on form-B monoclinic crystal of insulin.
Sci.China, Ser.C: Life Sci., 39, 1996
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4WCU
 | | PDE4 complexed with inhibitor | | Descriptor: | MAGNESIUM ION, N-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-dimethoxyphenoxy}acetamide, ZINC ION, ... | | Authors: | Sorensen, M.D. | | Deposit date: | 2014-09-05 | | Release date: | 2014-10-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery and Early Clinical Development of 2-{6-[2-(3,5-Dichloro-4-pyridyl)acetyl]-2,3-dimethoxyphenoxy}-N-propylacetamide (LEO 29102), a Soft-Drug Inhibitor of Phosphodiesterase 4 for Topical Treatment of Atopic Dermatitis.
J. Med. Chem., 57, 2014
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1HJA
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4W1O
 | | PDE4D complexed with inhibitor | | Descriptor: | N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide, ZINC ION, cAMP-specific 3',5'-cyclic phosphodiesterase 4D | | Authors: | Sorensen, M.D. | | Deposit date: | 2014-08-14 | | Release date: | 2014-11-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Early Clinical Development of 2-{6-[2-(3,5-Dichloro-4-pyridyl)acetyl]-2,3-dimethoxyphenoxy}-N-propylacetamide (LEO 29102), a Soft-Drug Inhibitor of Phosphodiesterase 4 for Topical Treatment of Atopic Dermatitis
J.Med.Chem, 57, 2014
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1S6P
 | | CRYSTAL STRUCTURE OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R100943 | | Descriptor: | 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA, MAGNESIUM ION, POL polyprotein [Contains: Reverse transcriptase] | | Authors: | Das, K, Arnold, E. | | Deposit date: | 2004-01-26 | | Release date: | 2004-05-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants
J.Med.Chem., 47, 2004
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1S9E
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R129385 | | Descriptor: | 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase], POL polyprotein [Contains:Reverse transcriptase] | | Authors: | Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E. | | Deposit date: | 2004-02-04 | | Release date: | 2004-05-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
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1S9G
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R120394. | | Descriptor: | 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase] | | Authors: | Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E. | | Deposit date: | 2004-02-04 | | Release date: | 2004-05-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
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6JRK
 | | The structure of co-crystals of 8r-B-EGFR WT complex | | Descriptor: | 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one, Epidermal growth factor receptor | | Authors: | Zhu, S.J, Yun, C.H. | | Deposit date: | 2019-04-04 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.796 Å) | | Cite: | Structure-Based Design of 5-Methylpyrimidopyridone Derivatives as New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFRL858R/T790M/C797S).
J.Med.Chem., 62, 2019
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6JRJ
 | | The structure of co-crystals of 8r-B-EGFR T790M/C797S complex | | Descriptor: | 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one, Epidermal growth factor receptor | | Authors: | Zhu, S.J, Yun, C.H. | | Deposit date: | 2019-04-04 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.943 Å) | | Cite: | Structure-Based Design of 5-Methylpyrimidopyridone Derivatives as New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFRL858R/T790M/C797S).
J.Med.Chem., 62, 2019
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7YQE
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5HEK
 | | crystal structure of M1.HpyAVI | | Descriptor: | Adenine specific DNA methyltransferase (DpnA) | | Authors: | Ma, B, Zhang, H, Liu, W. | | Deposit date: | 2016-01-06 | | Release date: | 2016-11-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Biochemical and structural characterization of a DNA N6-adenine methyltransferase from Helicobacter pylori
Oncotarget, 7, 2016
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2RJH
 | | Crystal structure of biosynthetic alaine racemase in D-cycloserine-bound form from Escherichia coli | | Descriptor: | Alanine racemase, D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE, SULFATE ION | | Authors: | Wu, D, Hu, T, Zhang, L, Jiang, H, Shen, X. | | Deposit date: | 2007-10-15 | | Release date: | 2008-07-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Residues Asp164 and Glu165 at the substrate entryway function potently in substrate orientation of alanine racemase from E. coli: Enzymatic characterization with crystal structure analysis
Protein Sci., 17, 2008
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3DEJ
 | | Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | | Descriptor: | (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate, Caspase-3 | | Authors: | Wu, J, Du, J, Li, J, Ding, J. | | Deposit date: | 2008-06-10 | | Release date: | 2008-09-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species
J.Biol.Chem., 283, 2008
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3DEH
 | | Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | | Descriptor: | Caspase-3, isoquinoline-1,3,4(2H)-trione | | Authors: | Wu, J, Du, J, Li, J, Ding, J. | | Deposit date: | 2008-06-10 | | Release date: | 2008-09-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species
J.Biol.Chem., 283, 2008
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3DEI
 | | Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | | Descriptor: | (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate, Caspase-3 | | Authors: | Wu, J, Du, J, Li, J, Ding, J. | | Deposit date: | 2008-06-10 | | Release date: | 2008-09-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species
J.Biol.Chem., 283, 2008
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3DEK
 | | Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | | Descriptor: | Caspase-3, N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide | | Authors: | Wu, J, Du, J, Li, J, Ding, J. | | Deposit date: | 2008-06-10 | | Release date: | 2008-09-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species
J.Biol.Chem., 283, 2008
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5ZVB
 | | APOBEC3F Chimeric Catalytic Domain in Complex with DNA(dT9) | | Descriptor: | APEBEC3F/ssDNA-T9, CACODYLATE ION, DNA (5'-D(*AP*TP*TP*TP*TP*CP*AP*AP*T)-3'), ... | | Authors: | Cheng, C, Zhang, T.L, Wang, C.X, Lan, W.X, Ding, J.P, Cao, C.Y. | | Deposit date: | 2018-05-09 | | Release date: | 2018-11-21 | | Last modified: | 2018-11-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of Cytidine Deaminase Human APOBEC3F Chimeric Catalytic Domain in Complex with DNA
Chin.J.Chem., 36, 2018
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5ZVA
 | | APOBEC3F Chimeric Catalytic Domain in Complex with DNA(dC9) | | Descriptor: | APEBEC3F/ssDNA-C9, CACODYLATE ION, DNA (5'-D(*AP*TP*TP*TP*TP*CP*AP*AP*CP*T)-3'), ... | | Authors: | Cheng, C, Zhang, T.L, Wang, C.X, Lan, W.X, Ding, J.P, Cao, C.Y. | | Deposit date: | 2018-05-09 | | Release date: | 2018-11-21 | | Last modified: | 2018-11-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Cytidine Deaminase Human APOBEC3F Chimeric Catalytic Domain in Complex with DNA
Chin.J.Chem., 36, 2018
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3D04
 | | Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Helicobacter pylori in complex with sakuranetin | | Descriptor: | (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one, (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, BENZAMIDINE, ... | | Authors: | Zhang, L, Kong, Y, Wu, D, Shen, X, Jiang, H. | | Deposit date: | 2008-05-01 | | Release date: | 2008-12-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Three flavonoids targeting the beta-hydroxyacyl-acyl carrier protein dehydratase from Helicobacter pylori: crystal structure characterization with enzymatic inhibition assay
Protein Sci., 17, 2008
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