[ccp4bb] small molecule soaking screening

- Protein crystallography

Main steps:

- Protein purification
- Crystallisation

Special:

- Programs for crystallography
- X-ray detectors

Basic tutorials:

   - Chemistry
   - Protein
   - Peptide
   - Amino Acids

Xtal community:

- CCP4BB

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: November 15, 2009 deadline- User proposal submission for Collaborative Crystallography at BCSB
From: Banumathi Sankaran BSankaran {- at -} LBL {- dot -} GOV
Date: 2009-11-12

Next message:
Subject: corrected version : November 15, 2009 deadline- User proposal submission for Collaborative Crystallography at BCSB
From: Banumathi Sankaran BSankaran {- at -} LBL {- dot -} GOV
Date: 2009-11-12

Subject: small molecule soaking screening
From: Rongjin Guan rjguan {- at -} GMAIL {- dot -} COM
Date: 2009-11-12

Hi All

Sorry that this is a non-ccp4 question, but I hope I can get some good
suggestions from the community.

We have protein crystals under various conditons and want to soak them
with different potential inhibitors. Most of inhibitors have very small
molecular weights (200-300), so it become a problem how to detect if the
small compounds have been soaked into the crystals or not.
(co-crystallization experiments yielded no hits so far, though the free
form is easy to be crysatllized under many conditions)

We pay $500/day for local X-ray facility access, so we wonder if there are
some more efficient ways that allow us to know if the small compounds
soaked in or not, without collecting a whole data set for MR.

We are also thinking if we can mix several compounds together for soaking,
to reduce the combinations of soaking experiments with various compounds
and crystals from various conditions. Is this practical, if some of them have
pretty similar binding affinities to the protein?

All comments/suggestions are welcome.

Thank you

Rongjin Guan

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999