Hi Christian One of our proteins crystallizes always as non-crystallographic dimer. We occasionally find inhibitors bound to a second non-canonical site. Usually, the inhibitors bound to the second binding sites are sufficiently resolved only on one of the protein dimer. In these cases I often fail to place the second inhibitor at all and have to leave an unmodeled blob there. To exclude that this second binding site is not a crystal artifact, we used NMR HSQC to show that chemical shifts perturbations do occur even in solution and low inhibitor excess. Best, Matthias
Dr. Matthias Barone AG Kuehne, Rational Drug Design Leibniz-Forschungsinstitut für Molekulare Pharmakologie (FMP) Robert-Rössle-Strasse 10 13125 Berlin Germany Phone: +49 (0)30 94793-284 ________________________________ From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of Christian GALICIA <christian.galicia.diaz.sant...@vub.be> Sent: Tuesday, October 27, 2020 11:19:23 AM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] ligand bound to only one chain in the crystal Hello, In our structure only one chain in a crystallographic trimer (non-biological) shows a ligand bound to it (with clear density). There doesn't seem to be any channels (or lack of them) favoring that specific site. Can the community give your opinion on whether this can make the presence of the ligand or its biological role questionable, and give any examples of similar cases you might be aware of. Thank you. -- Christian Galicia Post Doctoral Scientist E-mail: cgali...@vub.be<mailto:cgali...@vub.be> ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ######################################################################## 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/
