Binding Site Information :
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Information extracted from the bests complexes created by comparative docking.



Prediction Binding Site :


Binding Site Prediction
[Download fasta file] - [Download text file]

Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ACO_B_12(2OI5) / Model_42(2OI5/B) = [4.7] Download1405.7018.50MSNFAIILAAGKGTRMKSDLPKVLHKVAGISMLEHVFRSVGAIQPEKTVTVVGHKAELVEEVLAEQTEFVTQSEQLGTGHAVMMTEPILEGLSGHTLVIAGDTPLITGESLKNLIDFHINHKNVATILTAETDNPFGYGRIVRNDNAEVLRIVEQKDATDFEKQIKEINTGTYVFDNERLFEALKNINTNNAQGEYYITDVIGIFRETGEKVGAYTLKDFDESLGVNDRVALATAESVMRRRINHKHMVNGVSFVNPEATYIDIDVEIAPEVQIEANVILKGQTKIGAETVLTNGTYVVDSTIGAGAVITNSMIEESSVADGVTVGPYAHIRPNSSLGAQVHIGNFVEVKGSSIGENTKAGHLTYIGNCEVGSNVNFGAGTITVNYDGKNKYKTVIGDNVFVGSNSTIIAPVELGDNSLVGAGSTITKDVPADAIAIGRGRQINKDEYATRLPHHPKNQ
Complex: GOB_A_4(3TWD) / Model_55(3TWD/A) = [4.1] Download1309.2120.50MSNFAIILAAGKGTRMKSDLPKVLHKVAGISMLEHVFRSVGAIQPEKTVTVVGHKAELVEEVLAEQTEFVTQSEQLGTGHAVMMTEPILEGLSGHTLVIAGDTPLITGESLKNLIDFHINHKNVATILTAETDNPFGYGRIVRNDNAEVLRIVEQKDATDFEKQIKEINTGTYVFDNERLFEALKNINTNNAQGEYYITDVIGIFRETGEKVGAYTLKDFDESLGVNDRVALATAESVMRRRINHKHMVNGVSFVNPEATYIDIDVEIAPEVQIEANVILKGQTKIGAETVLTNGTYVVDSTIGAGAVITNSMIEESSVADGVTVGPYAHIRPNSSLGAQVHIGNFVEVKGSSIGENTKAGHLTYIGNCEVGSNVNFGAGTITVNYDGKNKYKTVIGDNVFVGSNSTIIAPVELGDNSLVGAGSTITKDVPADAIAIGRGRQINKDEYATRLPHHPKNQ
Consensus
[pKd Mean = 4.40]
-1357
(s=48)
19
(s=1)
MSNFAIILAAGKGTRMKSDLPKVLHKVAGISMLEHVFRSVGAIQPEKTVTVVGHKAELVEEVLAEQTEFVTQSEQLGTGHAVMMTEPILEGLSGHTLVIAGDTPLITGESLKNLIDFHINHKNVATILTAETDNPFGYGRIVRNDNAEVLRIVEQKDATDFEKQIKEINTGTYVFDNERLFEALKNINTNNAQGEYYITDVIGIFRETGEKVGAYTLKDFDESLGVNDRVALATAESVMRRRINHKHMVNGVSFVNPEATYIDIDVEIAPEVQIEANVILKGQTKIGAETVLTNGTYVVDSTIGAGAVITNSMIEESSVADGVTVGPYAHIRPNSSLGAQVHIGNFVEVKGSSIGENTKAGHLTYIGNCEVGSNVNFGAGTITVNYDGKNKYKTVIGDNVFVGSNSTIIAPVELGDNSLVGAGSTITKDVPADAIAIGRGRQINKDEYATRLPHHPKNQ



Statistical distribution of contacts between receptors and ligands in all complexes :
(only contacts < 8A are taken into consideration)


Res_NameRes_NumRes_AtNb_ContactsNb_ComplexesNb[At_Ligand]
LYS359CG121[O],
LYS359NZ121[O],
LYS359CD121[O],
HIS362CD21021[S], 6[C], 3[O],
HIS362CE1823[O], 1[S], 4[C],
HIS362NE21026[C], 1[S], 3[O],
HIS362ND1623[O], 1[S], 2[C],
HIS362CG824[C], 1[S], 3[O],
THR364OG1222[O],
ASN376ND21127[C], 3[O], 1[N],
ASN376CG1221[S], 6[C], 1[N], 4[O],
ASN376OD11227[C], 1[S], 3[O], 1[N],
THR381OG1825[O], 3[C],
PHE401CE13627[O], 4[N], 2[S], 23[C],
PHE401CG3021[S], 20[C], 5[O], 4[N],
PHE401CD128219[C], 1[S], 2[N], 6[O],
PHE401CE24524[N], 10[O], 29[C], 2[S],
PHE401CZ4122[S], 25[C], 10[O], 4[N],
PHE401CD23922[S], 25[C], 8[O], 4[N],
VAL402CG1422[C], 2[O],
SER404OG2928[O], 3[N], 2[S], 16[C],
ASN405CG121[O],
ASN405ND2121[O],
LEU419CD22423[N], 5[O], 16[C],
LEU419CG2323[O], 3[N], 17[C],
LEU419CD12524[O], 2[N], 1[P], 18[C],
VAL420CG1222[O],
ILE435CG120216[C], 2[N], 2[O],
ILE435CD134220[C], 3[P], 4[N], 7[O],
ILE435CG229220[C], 1[S], 4[N], 4[O],
ILE437CG219211[C], 2[O], 6[N],
ILE437CG13125[O], 7[N], 1[S], 18[C],
ILE437CD13821[S], 22[C], 8[O], 7[N],
ARG439CD30217[C], 1[S], 7[N], 5[O],
ARG439CG1923[O], 6[N], 10[C],
ARG439CZ4528[N], 10[O], 25[C], 1[S], 1[P],
ARG439NE34219[C], 1[S], 8[N], 6[O],
ARG441CZ121[N],
ARG441CG523[C], 2[N],
ARG441NE221[C], 1[N],
ARG441CD523[C], 2[N],
Total = 41



Download csv file of statistical distribution of contacts