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 :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_22(2J3L/B) = [9.3] Download689.6911.17MRQSKMLIPTLREVPNDAEVLSHQILLRAGYIRQVSAGIYSYLPLANRVLEKLKRIMREEFEKIGAVEMLMPAILPAELWEESGRYETYGPNLYRFKDRNDRKMILGPTHEETFTDLMRNEINSYKKLPLNLYQIQPKYRDEKRPRFGLLRGREFIMKDAYSFHATEESLDETYKDYEKAYTEVFKRCGLEFRSIIGDGGAMGGKDSKEFMAISEIGEDTICYSTESDYAANLEMATSYYVSKKSHETQLELEKVATPNVKSIDEVADFFSVEPQKIIKSVLFIADEQPVLVLVRGDHEVNDVKLKNFLSADFLEEATEEEAQKYLGAEFGSVGPVGVSDDVKVYADRYVQDLANAITGANETGFHYKNVNPERDFTVLSYEDLRFVQEGDPSPDNNGVLAFTRGIEIGHIFKIGTRYSESMGATVLDENGREKFVIMGCYGIGVSRLLSAIVEQHSDEQGINWPKGIAPFDLHIVQMNLKDEYQTNLTNELEEAMTKAGYEVLVDDRNERAGVKFADSDLIGCPIRITVGKKAVDGIVEVKIKKTGEMVEVRKEELVNTLPILLNQGE
Complex: ATP_A_3(2J3M) / Model_2(2J3M/A) = [8.0] Download1002.26-6.81MRQSKMLIPTLREVPNDAEVLSHQILLRAGYIRQVSAGIYSYLPLANRVLEKLKRIMREEFEKIGAVEMLMPAILPAELWEESGRYETYGPNLYRFKDRNDRKMILGPTHEETFTDLMRNEINSYKKLPLNLYQIQPKYRDEKRPRFGLLRGREFIMKDAYSFHATEESLDETYKDYEKAYTEVFKRCGLEFRSIIGDGGAMGGKDSKEFMAISEIGEDTICYSTESDYAANLEMATSYYVSKKSHETQLELEKVATPNVKSIDEVADFFSVEPQKIIKSVLFIADEQPVLVLVRGDHEVNDVKLKNFLSADFLEEATEEEAQKYLGAEFGSVGPVGVSDDVKVYADRYVQDLANAITGANETGFHYKNVNPERDFTVLSYEDLRFVQEGDPSPDNNGVLAFTRGIEIGHIFKIGTRYSESMGATVLDENGREKFVIMGCYGIGVSRLLSAIVEQHSDEQGINWPKGIAPFDLHIVQMNLKDEYQTNLTNELEEAMTKAGYEVLVDDRNERAGVKFADSDLIGCPIRITVGKKAVDGIVEVKIKKTGEMVEVRKEELVNTLPILLNQGE
Consensus
[pKd Mean = 8.65]		-845
(s=156)		2
(s=8)		MRQSKMLIPTLREVPNDAEVLSHQILLRAGYIRQVSAGIYSYLPLANRVLEKLKRIMREEFEKIGAVEMLMPAILPAELWEESGRYETYGPNLYRFKDRNDRKMILGPTHEETFTDLMRNEINSYKKLPLNLYQIQPKYRDEKRPRFGLLRGREFIMKDAYSFHATEESLDETYKDYEKAYTEVFKRCGLEFRSIIGDGGAMGGKDSKEFMAISEIGEDTICYSTESDYAANLEMATSYYVSKKSHETQLELEKVATPNVKSIDEVADFFSVEPQKIIKSVLFIADEQPVLVLVRGDHEVNDVKLKNFLSADFLEEATEEEAQKYLGAEFGSVGPVGVSDDVKVYADRYVQDLANAITGANETGFHYKNVNPERDFTVLSYEDLRFVQEGDPSPDNNGVLAFTRGIEIGHIFKIGTRYSESMGATVLDENGREKFVIMGCYGIGVSRLLSAIVEQHSDEQGINWPKGIAPFDLHIVQMNLKDEYQTNLTNELEEAMTKAGYEVLVDDRNERAGVKFADSDLIGCPIRITVGKKAVDGIVEVKIKKTGEMVEVRKEELVNTLPILLNQGE



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[N], 3[C], 1[O],
TYR89CZ721[C], 1[S], 1[P], 4[O],
TYR89CE2424[O],
TYR89CE1624[O], 1[N], 1[C],
ASN92CG422[O], 2[N],
ASN92ND2822[O], 2[C], 2[P], 2[N],
ASN92OD1721[O], 3[N], 3[C],
PRO108CG121[O],
THR109CG21425[O], 2[N], 5[C], 1[S], 1[P],
THR109OG11928[O], 2[N], 1[P], 1[S], 7[C],
HIS110CD2221[N], 1[C],
HIS110CG221[C], 1[N],
GLU111CG721[N], 5[C], 1[O],
GLU111OE21521[S], 1[P], 5[C], 2[N], 6[O],
GLU111OE11023[O], 2[N], 5[C],
GLU111CD922[O], 2[N], 5[C],
PHE114CD1121[C],
PHE114CE1121[C],
GLN134NE2121[C],
LYS138NZ522[C], 1[N], 2[O],
LYS138CE1325[O], 1[N], 7[C],
LYS138CD1225[C], 2[N], 5[O],
LYS138CG3225[O], 19[C], 8[N],
ARG140CZ5821[S], 3[P], 25[C], 12[N], 17[O],
ARG140CD44213[O], 1[S], 3[P], 16[C], 11[N],
ARG140NE52212[N], 22[C], 1[S], 3[P], 14[O],
ARG140CG28210[N], 2[P], 9[C], 7[O],
GLU142CD2826[O], 10[N], 2[P], 10[C],
GLU142OE22429[C], 2[P], 7[N], 6[O],
GLU142CG23210[N], 1[P], 10[C], 2[O],
GLU142OE135210[O], 10[N], 3[P], 12[C],
PRO145CG121[N],
LEU149CG222[C],
LEU150CG321[N], 2[C],
LEU150CD2322[C], 1[N],
ARG151NE2325[O], 8[C], 2[P], 8[N],
ARG151CG24210[C], 1[P], 10[N], 3[O],
ARG151CD2429[N], 10[C], 1[P], 4[O],
ARG151CZ2227[O], 6[N], 2[P], 7[C],
ARG153CG522[C], 3[N],
PHE155CD24029[O], 10[N], 1[P], 20[C],
PHE155CG34218[C], 10[N], 6[O],
PHE155CE250215[O], 1[S], 21[C], 2[P], 11[N],
PHE155CZ49211[N], 2[P], 1[S], 21[C], 14[O],
PHE155CD12924[O], 10[N], 15[C],
PHE155CE143210[N], 20[C], 2[P], 11[O],
MET157CG49214[O], 1[S], 24[C], 1[P], 9[N],
MET157SD46214[O], 1[S], 2[P], 21[C], 8[N],
MET157CE5721[S], 25[C], 2[P], 12[N], 17[O],
LYS158NZ323[C],
LYS158CD121[C],
LYS158CE323[C],
ASP159OD1721[O], 1[N], 5[C],
ASP159OD2725[C], 1[N], 1[O],
ASP159CG826[C], 1[N], 1[O],
TYR161CE2521[N], 4[C],
TYR161CD2521[N], 4[C],
TYR161CE1725[C], 1[N], 1[O],
TYR161CZ721[O], 5[C], 1[N],
TYR161CD1521[N], 4[C],
TYR161CG521[N], 4[C],
TYR181CZ521[O], 4[C],
TYR181CD2121[O],
TYR181CE2825[C], 3[O],
PHE185CZ424[O],
PHE185CE1222[O],
PHE185CE2222[O],
MET202SD1322[N], 6[C], 1[S], 4[O],
MET202CG1324[O], 2[N], 6[C], 1[S],
MET202CE1524[O], 1[S], 8[C], 2[N],
SER207OG222[O],
GLU209CD1022[P], 8[O],
GLU209OE2323[O],
GLU209CG1429[O], 2[C], 3[P],
GLU209OE11323[P], 10[O],
PHE210CG121[O],
PHE210CD2222[O],
MET211SD524[O], 1[P],
MET211CE721[P], 6[O],
GLU218OE1524[O], 1[P],
GLU218CD421[P], 3[O],
GLU218OE2423[O], 1[P],
GLU218CG421[P], 3[O],
ASP219OD21122[P], 9[O],
ASP219OD1722[P], 5[O],
ASP219CG725[O], 2[P],
ASN232ND2222[O],
ASN232CG121[O],
GLU234OE2322[O], 1[P],
GLU234CD222[O],
GLU234OE1222[O],
ILE406CG21425[O], 6[C], 1[P], 2[N],
ILE406CG1121[O],
GLU407OE248220[O], 5[N], 19[C], 1[S], 3[P],
GLU407CG41219[O], 4[N], 14[C], 1[S], 3[P],
GLU407CD43219[O], 1[S], 15[C], 3[P], 5[N],
GLU407OE140219[O], 1[S], 13[C], 3[P], 4[N],
ILE408CG21024[O], 6[C],
ILE408CD1222[O],
ILE408CG1824[C], 4[O],
HIS410CD22321[S], 9[C], 2[P], 1[N], 10[O],
HIS410CE127214[O], 1[S], 9[C], 2[P], 1[N],
HIS410ND13721[S], 3[P], 13[C], 1[N], 19[O],
HIS410CG3522[N], 12[C], 1[S], 2[P], 18[O],
HIS410NE22121[N], 7[C], 1[S], 2[P], 10[O],
ILE411CG2222[C],
PHE412CG1525[O], 2[N], 1[P], 1[S], 6[C],
PHE412CE128212[O], 1[S], 2[P], 11[C], 2[N],
PHE412CE22121[S], 2[P], 7[C], 2[N], 9[O],
PHE412CZ2922[N], 11[C], 1[S], 2[P], 13[O],
PHE412CD21521[S], 5[C], 1[P], 2[N], 6[O],
PHE412CD122210[O], 2[N], 8[C], 1[S], 1[P],
ILE414CD1524[C], 1[N],
ILE414CG1321[N], 2[C],
TYR418CZ121[N],
TYR418CE2121[N],
CYS440SG1522[N], 6[C], 1[S], 1[P], 5[O],
TYR441CE1121[C],
TYR441CD2222[C],
TYR441CD1323[C],
TYR441CG323[C],
ILE443CG21626[O], 10[C],
ILE443CG11526[O], 9[C],
ILE443CD1121[O],
VAL445CG2121[O],
SER446OG1727[N], 10[C],
ARG447NE48215[O], 20[C], 3[P], 10[N],
ARG447CD4221[P], 19[C], 10[N], 12[O],
ARG447CG37210[N], 18[C], 1[P], 8[O],
ARG447CZ50217[O], 20[C], 3[P], 10[N],
LEU448CD2121[O],
LEU448CG222[O],
Total = 134



Download csv file of statistical distribution of contacts