Does the Schrodinger software read a .cif file? The bond order should be embedded in there.
From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> On Behalf Of Nigel Moriarty Sent: Friday, 8 July 2022 7:47 am To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Missing double bonds in the ligand Further reading https://en.wikipedia.org/wiki/The_Treachery_of_Images<https://apc01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fen.wikipedia.org%2Fwiki%2FThe_Treachery_of_Images&data=05%7C01%7Cjoel.tyndall%40OTAGO.AC.NZ%7Ca5e0b49c210e4696b81b08da605198a8%7C0225efc578fe4928b1579ef24809e9ba%7C0%7C0%7C637928201266212076%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=W1W38k1ojjAqhp3ZjM81dMP86UMlp8bnnOYLg%2Bnk5AU%3D&reserved=0> https://phenix-online.org/phenixwebsite_static/mainsite/files/newsletter/CCN_2016_01.pdf#page=10<https://apc01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fphenix-online.org%2Fphenixwebsite_static%2Fmainsite%2Ffiles%2Fnewsletter%2FCCN_2016_01.pdf%23page%3D10&data=05%7C01%7Cjoel.tyndall%40OTAGO.AC.NZ%7Ca5e0b49c210e4696b81b08da605198a8%7C0225efc578fe4928b1579ef24809e9ba%7C0%7C0%7C637928201266212076%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=MuwAXaUsqCI4G6yAyVJimLn3I2JoX7JcFWlx4zIGFIE%3D&reserved=0> Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : nwmoria...@lbl.gov<mailto:nwmoria...@lbl.gov> Fax : 510-486-5909 Web : CCI.LBL.gov<https://apc01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fcci.lbl.gov%2F&data=05%7C01%7Cjoel.tyndall%40OTAGO.AC.NZ%7Ca5e0b49c210e4696b81b08da605198a8%7C0225efc578fe4928b1579ef24809e9ba%7C0%7C0%7C637928201266212076%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=qFlMWmLOXzftylRuD%2BaySZgplAegttraaWnZA9Uaccw%3D&reserved=0> ORCID : orcid.org/0000-0001-8857-9464<https://apc01.safelinks.protection.outlook.com/?url=https%3A%2F%2Forcid.org%2F0000-0001-8857-9464&data=05%7C01%7Cjoel.tyndall%40OTAGO.AC.NZ%7Ca5e0b49c210e4696b81b08da605198a8%7C0225efc578fe4928b1579ef24809e9ba%7C0%7C0%7C637928201266212076%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=VXj9S5lltBHJubLfsQrPhvfTz8eOdhXwhOrtn7oCLHw%3D&reserved=0> On Thu, Jul 7, 2022 at 12:42 PM Robbie Joosten <robbie_joos...@hotmail.com<mailto:robbie_joos...@hotmail.com>> wrote: Dear Anil, Bond orders are not captured in PDB files explicitly. The way bonds are shown depends on the program and possibly additional information sources (i.e. molecular restraint or topology files). So this is just a "problem" with Schrödinger. Cheers, Robbie On 7 Jul 2022 21:00, "Dr. Anil Kumar Marapaka" <anilmarap...@gmail.com<mailto:anilmarap...@gmail.com>> wrote: Dear CCP4 Users, We are working on a ligand-bound structure and would like to look at protein-ligand interactions using Schrodinger. Molecule structure is: When we load the ligand-fitted PDB file into Schrodinger, the molecule appears to be flat like it should be in the structure but it removed all the double bonds in the ligand where the above shown original molecular structure has double bonds in it. When we load the same PDB file into pymol and look at the ligand it shows correctly We would appreciate if any insight or suggestions for why this may be happening and how to ensure the ligand shows properly when the PDB is loaded into Schrodinger. Would this be an issue with Schrodinger software or with the PDB file? I can be available by direct email for troubleshooting at amara...@purdue.edu<mailto:amara...@purdue.edu>. -- Anil Kumar Marapaka, Ph.D. Post-Doctoral Research Associate Department of Medicinal Chemistry and Molecular Pharmacology (MCMP), Purdue University, West lafayette, Indiana-47907, USA. Mobile 1: +1-765-409-6245 (USA) Mobile 2: +91-995-998-5571 (India) Email 1: amara...@purdue.edu<mailto:amara...@purdue.edu> Email 2: anilmarap...@gmail.com<mailto:anilmarap...@gmail.com> ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1<https://apc01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.jiscmail.ac.uk%2Fcgi-bin%2FWA-JISC.exe%3FSUBED1%3DCCP4BB%26A%3D1&data=05%7C01%7Cjoel.tyndall%40OTAGO.AC.NZ%7Ca5e0b49c210e4696b81b08da605198a8%7C0225efc578fe4928b1579ef24809e9ba%7C0%7C0%7C637928201266212076%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=qCEjT8kiKSV2n%2BMFyJ0D6cqGN5Ob2EIWfDxI7XuLSts%3D&reserved=0> ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1<https://apc01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.jiscmail.ac.uk%2Fcgi-bin%2FWA-JISC.exe%3FSUBED1%3DCCP4BB%26A%3D1&data=05%7C01%7Cjoel.tyndall%40OTAGO.AC.NZ%7Ca5e0b49c210e4696b81b08da605198a8%7C0225efc578fe4928b1579ef24809e9ba%7C0%7C0%7C637928201266212076%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=qCEjT8kiKSV2n%2BMFyJ0D6cqGN5Ob2EIWfDxI7XuLSts%3D&reserved=0> ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1<https://apc01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.jiscmail.ac.uk%2Fcgi-bin%2FWA-JISC.exe%3FSUBED1%3DCCP4BB%26A%3D1&data=05%7C01%7Cjoel.tyndall%40OTAGO.AC.NZ%7Ca5e0b49c210e4696b81b08da605198a8%7C0225efc578fe4928b1579ef24809e9ba%7C0%7C0%7C637928201266212076%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=qCEjT8kiKSV2n%2BMFyJ0D6cqGN5Ob2EIWfDxI7XuLSts%3D&reserved=0> ######################################################################## 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/
