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 :C1_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 C1_S1
Complex: P5A_B_25(2J3L) / Model_47(2J3L/B) = [9.3] Download578.0111.97MKQSKMPIPTLREMPSDAQVISHALMLRAGYVRQVSAGVYSYLPLANRVIEKAKNIMRQEFEKIGAVEMLAPALLSAELWRESGRYETYGEDLYKLKNREKSDFILGPTHEETFTAIVRDSVKSYKQLPLNLYQIQPKYRDEKRPRNGLLRTREFIMKDAYSFHANYDSLDSVYDEYKAAYERIFTRSGLDFKAIIGDGGAMGGKDSQEFMAITSARTDLDRWVVLDKSVVSFDEIPVEVQEEIKAELLKWIVSGEDTIAYSSESSYAANLEMATNEYKPSNRVVAEEEVTRVATPDVKSIDEVAAFLNVPEEQTIKTLFYIADGELVAALLVGNDQLNEVKLKNHLGADFFDVASEEEVANVVQAGFGSLGPVGLPENIKIIADRKVQDVRNAVVGANEDGYHLTGVNPGRDFTAEYVDIREVREGEISPDGQGVLNFARGIEIGHIFKLGTRYSASMGADVLDENGRAVPIIMGCYGIGVSRLLSAVMEQHARLFVNKTPKGEYRYAWGINFPKELAPFDVHLITVNVKDEEAQALTEKLEASLMGAGYEVLTDDRNERVGVKFSDSDLIGLPIRITVGKKAADGIVEVKIKATGDTIEVHADNVLETLEILSKK
Complex: ATP_A_3(2J3M) / Model_2(2J3M/A) = [8.0] Download1011.29-6.23MKQSKMPIPTLREMPSDAQVISHALMLRAGYVRQVSAGVYSYLPLANRVIEKAKNIMRQEFEKIGAVEMLAPALLSAELWRESGRYETYGEDLYKLKNREKSDFILGPTHEETFTAIVRDSVKSYKQLPLNLYQIQPKYRDEKRPRNGLLRTREFIMKDAYSFHANYDSLDSVYDEYKAAYERIFTRSGLDFKAIIGDGGAMGGKDSQEFMAITSARTDLDRWVVLDKSVVSFDEIPVEVQEEIKAELLKWIVSGEDTIAYSSESSYAANLEMATNEYKPSNRVVAEEEVTRVATPDVKSIDEVAAFLNVPEEQTIKTLFYIADGELVAALLVGNDQLNEVKLKNHLGADFFDVASEEEVANVVQAGFGSLGPVGLPENIKIIADRKVQDVRNAVVGANEDGYHLTGVNPGRDFTAEYVDIREVREGEISPDGQGVLNFARGIEIGHIFKLGTRYSASMGADVLDENGRAVPIIMGCYGIGVSRLLSAVMEQHARLFVNKTPKGEYRYAWGINFPKELAPFDVHLITVNVKDEEAQALTEKLEASLMGAGYEVLTDDRNERVGVKFSDSDLIGLPIRITVGKKAADGIVEVKIKATGDTIEVHADNVLETLEILSKK
Consensus
[pKd Mean = 8.65]		-794
(s=216)		2
(s=9)		MKQSKMPIPTLREMPSDAQVISHALMLRAGYVRQVSAGVYSYLPLANRVIEKAKNIMRQEFEKIGAVEMLAPALLSAELWRESGRYETYGEDLYKLKNREKSDFILGPTHEETFTAIVRDSVKSYKQLPLNLYQIQPKYRDEKRPRNGLLRTREFIMKDAYSFHANYDSLDSVYDEYKAAYERIFTRSGLDFKAIIGDGGAMGGKDSQEFMAITSARTDLDRWVVLDKSVVSFDEIPVEVQEEIKAELLKWIVSGEDTIAYSSESSYAANLEMATNEYKPSNRVVAEEEVTRVATPDVKSIDEVAAFLNVPEEQTIKTLFYIADGELVAALLVGNDQLNEVKLKNHLGADFFDVASEEEVANVVQAGFGSLGPVGLPENIKIIADRKVQDVRNAVVGANEDGYHLTGVNPGRDFTAEYVDIREVREGEISPDGQGVLNFARGIEIGHIFKLGTRYSASMGADVLDENGRAVPIIMGCYGIGVSRLLSAVMEQHARLFVNKTPKGEYRYAWGINFPKELAPFDVHLITVNVKDEEAQALTEKLEASLMGAGYEVLTDDRNERVGVKFSDSDLIGLPIRITVGKKAADGIVEVKIKATGDTIEVHADNVLETLEILSKK



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]
TYR40CD1121[N],
TYR40CE1221[N], 1[C],
ARG85CZ521[O], 1[N], 3[C],
TYR89CE1621[N], 1[C], 4[O],
TYR89CZ724[O], 1[C], 1[P], 1[S],
TYR89CE2424[O],
ASP92OD1121[N],
ASP92CG221[N], 1[O],
ASP92OD2522[O], 2[N], 1[P],
PRO108CG121[O],
THR109CG21425[O], 1[S], 1[P], 5[C], 2[N],
THR109OG11928[O], 1[P], 1[S], 7[C], 2[N],
HIS110CD2221[C], 1[N],
HIS110CG221[C], 1[N],
GLU111CD922[O], 5[C], 2[N],
GLU111CG721[N], 5[C], 1[O],
GLU111OE11022[N], 5[C], 3[O],
GLU111OE21526[O], 1[S], 1[P], 5[C], 2[N],
PHE114CD1121[C],
PHE114CE1121[C],
GLN134NE2121[C],
LYS138CE1321[N], 7[C], 5[O],
LYS138CG3225[O], 8[N], 19[C],
LYS138NZ522[C], 1[N], 2[O],
LYS138CD1225[C], 2[N], 5[O],
ARG140CD44213[O], 11[N], 16[C], 1[S], 3[P],
ARG140NE52214[O], 1[S], 3[P], 22[C], 12[N],
ARG140CZ58217[O], 3[P], 1[S], 25[C], 12[N],
ARG140CG2822[P], 10[N], 9[C], 7[O],
GLU142OE135210[O], 3[P], 12[C], 10[N],
GLU142OE22426[O], 9[C], 7[N], 2[P],
GLU142CD2822[P], 10[N], 10[C], 6[O],
GLU142CG23210[C], 10[N], 1[P], 2[O],
PRO145CG121[N],
LEU149CG222[C],
LEU150CG321[N], 2[C],
LEU150CD2322[C], 1[N],
ARG151CD2421[P], 10[C], 9[N], 4[O],
ARG151CZ2222[P], 7[C], 6[N], 7[O],
ARG151NE2322[P], 8[N], 8[C], 5[O],
ARG151CG2423[O], 1[P], 10[N], 10[C],
THR152OG121210[N], 11[C],
THR152CG21426[N], 8[C],
ARG153CG523[N], 2[C],
PHE155CE143210[N], 20[C], 2[P], 11[O],
PHE155CE250221[C], 11[N], 1[S], 2[P], 15[O],
PHE155CD12924[O], 15[C], 10[N],
PHE155CZ49214[O], 11[N], 21[C], 2[P], 1[S],
PHE155CG3426[O], 18[C], 10[N],
PHE155CD24029[O], 1[P], 20[C], 10[N],
MET157CE57217[O], 12[N], 25[C], 1[S], 2[P],
MET157SD46214[O], 8[N], 21[C], 2[P], 1[S],
MET157CG49224[C], 9[N], 1[P], 1[S], 14[O],
LYS158CE323[C],
LYS158CD121[C],
LYS158NZ323[C],
ASP159OD1721[N], 5[C], 1[O],
ASP159CG821[N], 6[C], 1[O],
ASP159OD2721[O], 5[C], 1[N],
TYR161CD2521[N], 4[C],
TYR161CD1521[N], 4[C],
TYR161CG521[N], 4[C],
TYR161CZ721[O], 5[C], 1[N],
TYR161CE2521[N], 4[C],
TYR161CE1721[O], 5[C], 1[N],
TYR181CD2121[O],
TYR181CZ524[C], 1[O],
TYR181CE2823[O], 5[C],
PHE185CZ424[O],
PHE185CE2222[O],
PHE185CE1222[O],
MET202CE1521[S], 2[N], 8[C], 4[O],
MET202SD1326[C], 2[N], 1[S], 4[O],
MET202CG1321[S], 2[N], 6[C], 4[O],
SER207OG222[O],
GLU209CG1429[O], 3[P], 2[C],
GLU209OE113210[O], 3[P],
GLU209OE2323[O],
GLU209CD1028[O], 2[P],
PHE210CG121[O],
PHE210CD2222[O],
MET211CE721[P], 6[O],
MET211SD521[P], 4[O],
GLU256OE1521[P], 4[O],
GLU256CD423[O], 1[P],
GLU256OE2423[O], 1[P],
GLU256CG423[O], 1[P],
ASP257OD21129[O], 2[P],
ASP257OD1722[P], 5[O],
ASP257CG722[P], 5[O],
ASN270ND2222[O],
ASN270CG121[O],
GLU272OE2322[O], 1[P],
GLU272OE1222[O],
GLU272CD222[O],
ILE443CG1121[O],
ILE443CG21422[N], 6[C], 1[P], 5[O],
GLU444OE14023[P], 1[S], 4[N], 13[C], 19[O],
GLU444OE248220[O], 5[N], 19[C], 3[P], 1[S],
GLU444CD43215[C], 5[N], 1[S], 3[P], 19[O],
GLU444CG41214[C], 4[N], 1[S], 3[P], 19[O],
ILE445CG1824[O], 4[C],
ILE445CD1222[O],
ILE445CG21024[O], 6[C],
HIS447CG35218[O], 2[N], 12[C], 1[S], 2[P],
HIS447NE221210[O], 1[S], 2[P], 7[C], 1[N],
HIS447CD22322[P], 1[S], 1[N], 9[C], 10[O],
HIS447CE12729[C], 1[N], 1[S], 2[P], 14[O],
HIS447ND137219[O], 1[N], 13[C], 1[S], 3[P],
ILE448CG2222[C],
PHE449CE128212[O], 1[S], 2[P], 11[C], 2[N],
PHE449CZ29211[C], 2[N], 1[S], 2[P], 13[O],
PHE449CG1525[O], 2[N], 6[C], 1[S], 1[P],
PHE449CE22129[O], 2[P], 1[S], 7[C], 2[N],
PHE449CD122210[O], 2[N], 8[C], 1[P], 1[S],
PHE449CD21525[C], 2[N], 1[P], 1[S], 6[O],
LEU451CD2421[N], 3[C],
LEU451CD1524[C], 1[N],
LEU451CG321[N], 2[C],
TYR455CE2121[N],
TYR455CZ121[N],
CYS477SG1526[C], 2[N], 1[P], 1[S], 5[O],
TYR478CD1323[C],
TYR478CE1121[C],
TYR478CG323[C],
TYR478CD2222[C],
ILE480CG11529[C], 6[O],
ILE480CG216210[C], 6[O],
ILE480CD1121[O],
VAL482CG2121[O],
SER483OG1727[N], 10[C],
ARG484CG3728[O], 1[P], 18[C], 10[N],
ARG484CD42210[N], 19[C], 1[P], 12[O],
ARG484NE48215[O], 3[P], 20[C], 10[N],
ARG484CZ50217[O], 3[P], 20[C], 10[N],
LEU485CD2121[O],
LEU485CG222[O],
Total = 137



Download csv file of statistical distribution of contacts