2BRH

Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity

Summary for 2BRH

Related1IA8 1NVQ 1NVR 1NVS 2BR1 2BRB 2BRG 2BRM 2BRN 2BRO
DescriptorSERINE/THREONINE-PROTEIN KINASE CHK1, N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE (3 entities in total)
Functional Keywordsdrug design, furanopyrimidine, molecular recognition, oncology, pyrrolopyrimidine, atp-binding, cell cycle, dna damage, kinase, nuclear protein, phosphorylation, polymorphism, serine/threonine-protein kinase, transferase
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight34493.5
Authors
Foloppe, N.,Fisher, L.M.,Howes, R.,Kierstan, P.,Potter, A.,Robertson, A.G.S.,Surgenor, A.E. (deposition date: 2005-05-05, release date: 2005-05-12, Last modification date: 2011-07-13)
Primary citation
Foloppe, N.,Fisher, L.M.,Howes, R.,Kierstan, P.,Potter, A.,Robertson, A.G.S.,Surgenor, A.E.
Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48:4332-, 2005
PubMed: 15974586 (PDB entries with the same primary citation)
DOI: 10.1021/JM049022C
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.1 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.26591.6%10.6%10.1%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution