Hi Karthik,
There are currently three epimers of inositol hexaphosphate in the PDB: I6P (one axial), IHP (the same, which shouldn't be allowed), KGN (two axial, next to each other). I could not find other configurations. Which restraint file for COOT/CCP4 are you referring to? It might need fixing.
Cheers,
Robbie
> -----Original Message-----
> From: CCP4 bulletin board <[log in to unmask]> On Behalf Of Karthik
> Selvam
> Sent: Wednesday, March 20, 2019 11:34
> To: [log in to unmask]
> Subject: [ccp4bb] Configuration of inositol hexaphosphate
>
> Dear CCP4 community,
>
> We are working on a complex involving inositol hexaphoshpate. The
> structure of the ligand given in the coot monomer library has alternate
> phosphate groups attached to the ring carbon atoms at the equatorial
> configuration and axial configuration. We also examined the structure of the
> ligand in PDB IDs 2fvv, 2q9p, 1dkp, and 1bq3. They have different
> configurations. All of which are again different from that given in the coot
> library. We shall be grateful if the community could enlighten on this issue.
>
> Regards,
> Karthik &
> Prateek Raj.
>
>
> https://drive.google.com/open?id=13D5j2u_0OxP_X25B_kjKShtV7GQQTwBd
>
>
> https://drive.google.com/open?id=1xYc-
> PJ6jBi8UowsYb9MCZ7QEVW6m30KR
>
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