The refined crystallographic occupancy (sort of a measure of electron density quality) has been related to the ligand binding constant. In this study, they determined several structures of a protein with different concentrations of the ligand. The binding constant was estimated from a plot of the refined Q versus ligand concentration.
https://pubmed.ncbi.nlm.nih.gov/11180378/ -- John J. Tanner Professor of Biochemistry University of Missouri 117 Schweitzer Hall 503 S. College Avenue Columbia, MO 65211 573-884-1280 tanne...@missouri.edu From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of Armando Albert <xalb...@iqf.csic.es> Date: Thursday, June 27, 2024 at 7:52 AM To: CCP4BB@JISCMAIL.AC.UK <CCP4BB@JISCMAIL.AC.UK> Subject: [ccp4bb] Good electron density but poor affinity WARNING: This message has originated from an External Source. This may be a phishing expedition that can result in unauthorized access to our IT System. Please use proper judgment and caution when opening attachments, clicking links, or responding to this email. Dear all, Is there any study that analyzes the relationship between the quality of the electron density of a ligand and its affinity? Armando ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://nam02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.jiscmail.ac.uk%2Fcgi-bin%2FWA-JISC.exe%3FSUBED1%3DCCP4BB%26A%3D1&data=05%7C02%7Ctannerjj%40MISSOURI.EDU%7C116bb6bcfe0a4c65908f08dc96a7f90e%7Ce3fefdbef7e9401ba51a355e01b05a89%7C0%7C0%7C638550895386995181%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=40LiTIcLFMFMcr1%2BnWneX7XqkRBq9VQxPVnRstmb3j8%3D&reserved=0<https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1> This message was issued to members of https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.jiscmail.ac.uk%2FCCP4BB&data=05%7C02%7Ctannerjj%40MISSOURI.EDU%7C116bb6bcfe0a4c65908f08dc96a7f90e%7Ce3fefdbef7e9401ba51a355e01b05a89%7C0%7C0%7C638550895387005481%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=MYp6f%2BkNY94aQoVl9nA1iEdSqTJVMznCwnF52rasOzY%3D&reserved=0<http://www.jiscmail.ac.uk/CCP4BB>, a mailing list hosted by https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.jiscmail.ac.uk%2F&data=05%7C02%7Ctannerjj%40MISSOURI.EDU%7C116bb6bcfe0a4c65908f08dc96a7f90e%7Ce3fefdbef7e9401ba51a355e01b05a89%7C0%7C0%7C638550895387010701%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=tIeETg5Ck%2FLe3ehcnPegYBcK%2FpFuta6jyf%2FIhNQXRF4%3D&reserved=0<http://www.jiscmail.ac.uk/>, terms & conditions are available at https://nam02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.jiscmail.ac.uk%2Fpolicyandsecurity%2F&data=05%7C02%7Ctannerjj%40MISSOURI.EDU%7C116bb6bcfe0a4c65908f08dc96a7f90e%7Ce3fefdbef7e9401ba51a355e01b05a89%7C0%7C0%7C638550895387015629%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=qvn%2FOWizWl1SJ9Xw0R81L26G9fUYQYNWvKIvwcIB0oU%3D&reserved=0<https://www.jiscmail.ac.uk/policyandsecurity/> ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
