Binding Site Information :
Doc...
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: ACP_I_9(5AUP) / Model_24(5AUP/I) = [6.4] Download1495.8431.45MSWLSSLKSVFSPAQEVKEEEIQTVLQNYLLPDSKDALKERISQLQVQGRVLQLTINTFPDEKEYLQQIHDDLAGALQKCGIEELNLHVVQQKRPTQESSGQGCSSKAPKENSNLPPVLDASPKSEPDPNNPPIQKAALQQRDVPLHPRIKNVILVSSGKGGVGKSTTTVNLALALQKMGLKVGVLDADIYGPSIPTMLGNAGKTPLIESENFVPLDAYGMAVLSIGHLTGDNNTPVAWRGPKATGALMQLFNQTLWPDLDVLMIDMPPGTGDIQLTLAQRIPVTGSIIVTTPQNVALLDATKGIELFNKVGIPVLGVVENMSTHICSNCGHEEQIFGIGGGDKLSEQYHIPLLARLPLNAQIREHADQGKPSVVAMDDAADSYIDIAKAVWQQIEKIPQRTRDDKRIF
Complex: ADP_B_7(3VX3) / Model_25(3VX3/B) = [6.2] Download957.1228.65MSWLSSLKSVFSPAQEVKEEEIQTVLQNYLLPDSKDALKERISQLQVQGRVLQLTINTFPDEKEYLQQIHDDLAGALQKCGIEELNLHVVQQKRPTQESSGQGCSSKAPKENSNLPPVLDASPKSEPDPNNPPIQKAALQQRDVPLHPRIKNVILVSSGKGGVGKSTTTVNLALALQKMGLKVGVLDADIYGPSIPTMLGNAGKTPLIESENFVPLDAYGMAVLSIGHLTGDNNTPVAWRGPKATGALMQLFNQTLWPDLDVLMIDMPPGTGDIQLTLAQRIPVTGSIIVTTPQNVALLDATKGIELFNKVGIPVLGVVENMSTHICSNCGHEEQIFGIGGGDKLSEQYHIPLLARLPLNAQIREHADQGKPSVVAMDDAADSYIDIAKAVWQQIEKIPQRTRDDKRIF
Consensus
[pKd Mean = 6.30]		-1226
(s=269)		30
(s=1)		MSWLSSLKSVFSPAQEVKEEEIQTVLQNYLLPDSKDALKERISQLQVQGRVLQLTINTFPDEKEYLQQIHDDLAGALQKCGIEELNLHVVQQKRPTQESSGQGCSSKAPKENSNLPPVLDASPKSEPDPNNPPIQKAALQQRDVPLHPRIKNVILVSSGKGGVGKSTTTVNLALALQKMGLKVGVLDADIYGPSIPTMLGNAGKTPLIESENFVPLDAYGMAVLSIGHLTGDNNTPVAWRGPKATGALMQLFNQTLWPDLDVLMIDMPPGTGDIQLTLAQRIPVTGSIIVTTPQNVALLDATKGIELFNKVGIPVLGVVENMSTHICSNCGHEEQIFGIGGGDKLSEQYHIPLLARLPLNAQIREHADQGKPSVVAMDDAADSYIDIAKAVWQQIEKIPQRTRDDKRIF



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]
VAL156CG1222[O],
SER158OG14210[O], 3[P], 1[C],
LYS160CG323[O],
VAL163CG22121[N], 12[O], 5[P], 3[C],
VAL163CG11022[P], 1[C], 7[O],
LYS165CD1724[P], 1[C], 12[O],
LYS165NZ20214[O], 5[P], 1[C],
LYS165CG2021[C], 5[P], 14[O],
LYS165CE1824[P], 1[C], 13[O],
SER166OG24216[O], 5[P], 3[C],
THR167OG154221[C], 4[P], 19[O], 10[N],
THR167CG24722[P], 20[C], 10[N], 15[O],
THR168OG12329[O], 6[N], 6[C], 2[P],
THR169OG1424[O],
VAL170CG2222[O],
ASN171ND21025[C], 4[N], 1[O],
ASP187OD1222[O],
ASP189OD1821[P], 1[C], 6[O],
ASP189OD21623[P], 1[C], 12[O],
ASP189CG1121[C], 3[P], 7[O],
TYR191CE2121[O],
TYR191CD2121[O],
SER194OG2325[P], 4[C], 14[O],
ILE195CD1222[O],
ILE195CG1121[O],
MET198SD2522[N], 10[O], 2[P], 11[C],
MET198CG17211[O], 2[P], 4[C],
MET198CE2322[P], 8[C], 3[N], 10[O],
ASP266CG15210[O], 4[P], 1[C],
ASP266OD21925[P], 1[C], 13[O],
ASP266OD118212[O], 5[P], 1[C],
PRO268CD322[O], 1[P],
PRO268CG322[O], 1[P],
PRO269CD1228[O], 1[C], 3[P],
PRO269CG1221[C], 3[P], 8[O],
VAL290CG2222[O],
VAL290CG11022[N], 6[O], 1[P], 1[C],
THR292CG2522[C], 2[N], 1[O],
ASN321OD124212[C], 10[N], 2[O],
ASN321ND246210[N], 12[O], 4[P], 20[C],
ASN321CG29214[C], 10[N], 5[O],
MET322CE44211[O], 10[N], 20[C], 3[P],
MET322SD4029[O], 10[N], 20[C], 1[P],
MET322CG34210[N], 5[O], 19[C],
LEU357CD11126[N], 5[C],
LEU357CD2422[N], 2[C],
LEU357CG925[N], 4[C],
PRO358CD624[N], 2[C],
PRO358CG524[N], 1[C],
LEU359CD11428[C], 6[N],
LEU359CG18210[N], 8[C],
LEU359CD22422[O], 10[N], 12[C],
Total = 52



Download csv file of statistical distribution of contacts