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3D Structure Prediction: Threading.

Example: Flavin Reductase

Sequence:

TTLSCKVTSVEAITDTVYRVRIVPDAAFSFRAGQYLMVVMDERDKRPFSMASTPDEKGFI
ELHIGASEINLYAKAVMDRILKDHQIVVDIPHGEAWLRDDEERPMILIAGGTGFSYARSI
LLTALARNPNRDITIYWGGREEQHLYDLCELEALSLKHPGLQVVPVVEQPEAGWRGRTGT
VLTAVLQDHGTLAEHDIYIAGRFEMAKIARDLFCSERNAREDRLFGDAFAFI



1. Has this protein sequence simmilarity to other with a known structure?.
The results from a "BLAST against PDB" search indicate that there isn't a known structure with sequence simmilarity to our query.
 

2.- Structure related information in the databases:
SwissProt File
In this case, swissprot contain information about the active site of the protein (pyridine binding).

3.- Results from Threading programs:
TOPITS results (+PHD: secondary structure)
Threader2 results

4.- Predicted folding comparation:
Some of the predicted folds are structuraly related:
FSSP comparison results file

5.- Threading on 2cnd structure and mapping of the known data
Based on the secondary structure data, the protein could have two domains, one "all beta" and another one "mixed alpha-beta". The active site (pyridine binding) of the query protein is located in the same spatial place as the template (2cnd) structure.


6.- And, finally,  a comparison between the threading predicted structure and the actual one:

RED: The threading predicted model.
GREEN: The actual structure.

And, [HERE], the PDB file of the above comparison structure.


Florencio Pazos Cabaleiro.
Protein Design Group.
Centro Nacional de Biotecnologia (C.N.B. - C.S.I.C.)
Campus Universidad Autonoma. Cantoblanco. 28049 Madrid.
Tlf: +34-91-5854570. Fax: +34-91-5854506.
e-mail: pazos@gredos.cnb.uam.es

PGP-17-10-00