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 :C6_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 C6_S1
Complex: PCP_B_11(1ECC) / Model_24(1ECC/B) = [7.4] Download536.4313.38MCGVVGIAGKSPVNQMLFDALTMLQHRGQDAAGIVTCHEGRLFLRKDNGMVRDVFHTRHMRALLGNYGIGHVRYPTAGSSSSAEAQPFYVNSPYGITLAHNGNLTNAEEIHDDLFKTDLRHMNTDSDSEVLLNVFAHELQKIGTLNPTPEDIFHTVSRVHERCQGAYGVVAMITGHGLVGFRDPNGIRPLIYGSRVTEQGEMEYIIASESVAITALGFKIERDIAPGEAIFINADGELFTKQCAANPKYRPCIFEYVYFARPDAIIDGISVYKARLKMGEKLAHKILRDWGEDHDIDVVIPIPDTSRTSALELANILGVKLREGFMKNRYIGRTFIMPGQQQRKKSVRQKLNPVELEFKGKNVLLVDDSIVRGTTCNEIIQMARDSGAKKVYFASAAPKVMYPNVYGIDMPAKTELIASERSVEEIQEIIGADRLIFQDLEDLKNAVRTSKVPTLTEFDCSVFDGIYVTGGIDADYLNNLEQKRNDSAKKKKDGYIDVNIDAASVDLTGIKEE
Complex: PIN_B_8(1ECG) / Model_22(1ECG/B) = [3.6] Download895.4313.00MCGVVGIAGKSPVNQMLFDALTMLQHRGQDAAGIVTCHEGRLFLRKDNGMVRDVFHTRHMRALLGNYGIGHVRYPTAGSSSSAEAQPFYVNSPYGITLAHNGNLTNAEEIHDDLFKTDLRHMNTDSDSEVLLNVFAHELQKIGTLNPTPEDIFHTVSRVHERCQGAYGVVAMITGHGLVGFRDPNGIRPLIYGSRVTEQGEMEYIIASESVAITALGFKIERDIAPGEAIFINADGELFTKQCAANPKYRPCIFEYVYFARPDAIIDGISVYKARLKMGEKLAHKILRDWGEDHDIDVVIPIPDTSRTSALELANILGVKLREGFMKNRYIGRTFIMPGQQQRKKSVRQKLNPVELEFKGKNVLLVDDSIVRGTTCNEIIQMARDSGAKKVYFASAAPKVMYPNVYGIDMPAKTELIASERSVEEIQEIIGADRLIFQDLEDLKNAVRTSKVPTLTEFDCSVFDGIYVTGGIDADYLNNLEQKRNDSAKKKKDGYIDVNIDAASVDLTGIKEE
Consensus
[pKd Mean = 5.50]		-715
(s=179)		13
(s=0)		MCGVVGIAGKSPVNQMLFDALTMLQHRGQDAAGIVTCHEGRLFLRKDNGMVRDVFHTRHMRALLGNYGIGHVRYPTAGSSSSAEAQPFYVNSPYGITLAHNGNLTNAEEIHDDLFKTDLRHMNTDSDSEVLLNVFAHELQKIGTLNPTPEDIFHTVSRVHERCQGAYGVVAMITGHGLVGFRDPNGIRPLIYGSRVTEQGEMEYIIASESVAITALGFKIERDIAPGEAIFINADGELFTKQCAANPKYRPCIFEYVYFARPDAIIDGISVYKARLKMGEKLAHKILRDWGEDHDIDVVIPIPDTSRTSALELANILGVKLREGFMKNRYIGRTFIMPGQQQRKKSVRQKLNPVELEFKGKNVLLVDDSIVRGTTCNEIIQMARDSGAKKVYFASAAPKVMYPNVYGIDMPAKTELIASERSVEEIQEIIGADRLIFQDLEDLKNAVRTSKVPTLTEFDCSVFDGIYVTGGIDADYLNNLEQKRNDSAKKKKDGYIDVNIDAASVDLTGIKEE



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]
TYR258O423[O], 1[S],
TYR258CZ1827[C], 2[P], 8[O], 1[N],
TYR258CE12028[C], 2[P], 9[O], 1[N],
TYR258CE21521[P], 1[S], 6[C], 6[O], 1[N],
TYR258C121[O],
TYR258CA222[O],
TYR258CB823[C], 1[S], 3[O], 1[N],
TYR258CG1325[O], 1[N], 6[C], 1[S],
TYR258CD21427[C], 1[S], 1[N], 5[O],
TYR258CD12021[N], 8[O], 9[C], 2[P],
PHE259N121[O],
ILE302CB121[O],
ILE302CG2221[O], 1[C],
ILE302CD1121[O],
ILE302C222[O],
ILE302O524[O], 1[P],
PRO303N121[O],
PRO303O1422[C], 2[P], 1[S], 9[O],
PRO303C921[S], 1[P], 1[C], 6[O],
PRO303CB121[O],
PRO303CA421[P], 3[O],
ASP304O323[O],
ASP304OD1121[O],
ASP304N1228[O], 1[S], 2[P], 1[C],
ASP304CG625[O], 1[P],
ASP304OD2821[S], 1[P], 6[O],
ASP304CB725[O], 1[S], 1[P],
ASP304CA721[S], 1[P], 5[O],
ASP304C624[O], 1[P], 1[S],
THR305CA921[S], 1[P], 1[C], 6[O],
THR305C323[O],
THR305CB16210[O], 4[C], 1[S], 1[P],
THR305N1121[C], 1[P], 1[S], 8[O],
THR305CG2925[O], 1[S], 1[P], 2[C],
THR305OG118211[O], 4[C], 2[P], 1[S],
SER306N323[O],
LYS327CD323[O],
LYS327NZ521[S], 4[O],
LYS327CE323[O],
LYS327CG121[O],
GLY332O622[P], 4[O],
GLY332C622[P], 4[O],
ARG333CG822[P], 6[O],
ARG333N725[O], 2[P],
ARG333CD624[O], 2[P],
ARG333CA822[P], 6[O],
ARG333CB927[O], 2[P],
ARG333C725[O], 2[P],
ARG333O423[O], 1[P],
ARG333NE722[P], 5[O],
ARG333CZ725[O], 2[P],
THR334OG11227[O], 2[P], 3[C],
THR334O222[O],
THR334C623[O], 1[P], 2[C],
THR334CG2421[P], 3[O],
THR334N822[C], 2[P], 4[O],
THR334CA621[C], 1[P], 4[O],
THR334CB825[O], 1[P], 2[C],
PHE335CE1522[O], 2[C], 1[P],
PHE335CB1626[C], 2[P], 8[O],
PHE335CD11121[P], 5[C], 5[O],
PHE335N1021[P], 3[C], 6[O],
PHE335CZ121[O],
PHE335C522[C], 1[P], 2[O],
PHE335CG1225[O], 2[P], 5[C],
PHE335CD2523[C], 2[O],
PHE335O121[O],
PHE335CA1322[P], 5[C], 6[O],
ILE336CG1121[O],
ILE336CA121[O],
ILE336N221[O], 1[P],
VAL347CG2222[O],
LYS350CD523[O], 2[P],
LYS350CE927[O], 2[P],
LYS350NZ922[P], 7[O],
LYS350CG121[O],
ASP367CG15210[C], 2[N], 3[O],
ASP367CA221[O], 1[C],
ASP367C221[O], 1[C],
ASP367CB624[C], 2[O],
ASP367OD21925[O], 2[N], 11[C], 1[S],
ASP367OD11924[O], 2[N], 13[C],
ASP368CG2022[N], 6[O], 1[S], 11[C],
ASP368CB926[C], 1[N], 2[O],
ASP368OD22227[O], 2[N], 12[C], 1[S],
ASP368C421[O], 3[C],
ASP368CA523[C], 1[N], 1[O],
ASP368N821[N], 2[O], 5[C],
ASP368OD12427[O], 2[N], 1[P], 1[S], 13[C],
SER369C1921[P], 1[S], 10[C], 5[O], 2[N],
SER369N1329[C], 2[O], 2[N],
SER369CA1127[C], 3[O], 1[N],
SER369O24212[C], 1[P], 1[S], 8[O], 2[N],
SER369CB1228[C], 2[O], 2[N],
SER369OG17212[C], 3[O], 2[N],
ILE370CB1023[C], 1[S], 1[P], 5[O],
ILE370CG2925[O], 2[C], 1[P], 1[S],
ILE370N1421[S], 1[P], 7[C], 1[N], 4[O],
ILE370O824[O], 1[P], 1[S], 2[C],
ILE370C1421[P], 1[S], 5[C], 6[O], 1[N],
ILE370CA1727[O], 1[N], 1[P], 1[S], 7[C],
ILE370CG1521[S], 2[C], 2[O],
ILE370CD1121[O],
VAL371N1525[C], 1[S], 1[P], 1[N], 7[O],
VAL371C1127[O], 1[P], 1[S], 2[C],
VAL371CG1925[O], 1[S], 1[P], 2[C],
VAL371CB1525[C], 1[P], 1[S], 7[O], 1[N],
VAL371CA1324[C], 1[S], 1[P], 7[O],
VAL371O721[S], 1[P], 5[O],
VAL371CG219210[C], 1[S], 1[P], 1[N], 6[O],
ARG372NE121[O],
ARG372O725[O], 1[P], 1[S],
ARG372CZ121[O],
ARG372CA921[S], 1[P], 7[O],
ARG372N1221[P], 1[S], 3[C], 7[O],
ARG372CB927[O], 1[P], 1[S],
ARG372CG621[P], 5[O],
ARG372C921[P], 1[S], 7[O],
ARG372CD321[P], 2[O],
GLY373N1121[P], 1[S], 2[C], 7[O],
GLY373C1021[P], 1[S], 1[C], 7[O],
GLY373CA1027[O], 1[C], 1[S], 1[P],
GLY373O826[O], 1[S], 1[P],
THR374OG1721[P], 6[O],
THR374C826[O], 1[P], 1[S],
THR374CB821[S], 1[P], 6[O],
THR374CG2421[P], 3[O],
THR374O322[O], 1[P],
THR374CA921[P], 1[S], 7[O],
THR374N1021[C], 1[P], 1[S], 7[O],
THR375CG21225[O], 5[C], 1[S], 1[P],
THR375OG12022[P], 1[S], 8[C], 9[O],
THR375CA1323[C], 1[P], 1[S], 8[O],
THR375O322[O], 1[C],
THR375C825[O], 1[P], 1[S], 1[C],
THR375N1324[C], 1[S], 1[P], 7[O],
THR375CB2027[C], 1[S], 1[P], 1[N], 10[O],
CYS376CB621[C], 1[S], 4[O],
CYS376SG1021[S], 1[P], 3[C], 1[N], 4[O],
CYS376C121[O],
CYS376CA523[O], 1[C], 1[S],
CYS376N925[O], 1[P], 1[S], 2[C],
ASN377N121[O],
ILE417CG2121[O],
Total = 144



Download csv file of statistical distribution of contacts