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



Prediction Binding Site :


Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: 4CT_B_6(3O4V) / Model_37(3O4V/B) = [7.3] Download906.2316.00MKIGIIAAMPEELAYLVQHLDNTQEQVVLGNTYHTGTIASHEVVLVESGIGKVMSAMSVAILADHFQVDALINTGSAGAVAEGIAVGDVVIADKLAYHDVDVTAFGYAYGQMAQQPLYFESDKTFVAQIQESLSQLDQNWHLGLIATGDSFVAGNDKIEAIKSHFPEVLAVEMEGAAIAQAAHTLNLPVLVIRAMSDNANHEANIFFDEFIIEAGRRSAQVLLAFLKALD
Complex: BIG_A_2(4WKC) / Model_49(4WKC/A) = [7.0] Download506.9710.86MKIGIIAAMPEELAYLVQHLDNTQEQVVLGNTYHTGTIASHEVVLVESGIGKVMSAMSVAILADHFQVDALINTGSAGAVAEGIAVGDVVIADKLAYHDVDVTAFGYAYGQMAQQPLYFESDKTFVAQIQESLSQLDQNWHLGLIATGDSFVAGNDKIEAIKSHFPEVLAVEMEGAAIAQAAHTLNLPVLVIRAMSDNANHEANIFFDEFIIEAGRRSAQVLLAFLKALD
Complex: DF9_B_4(3DF9) / Model_38(3DF9/B) = [6.9] Download768.6313.36MKIGIIAAMPEELAYLVQHLDNTQEQVVLGNTYHTGTIASHEVVLVESGIGKVMSAMSVAILADHFQVDALINTGSAGAVAEGIAVGDVVIADKLAYHDVDVTAFGYAYGQMAQQPLYFESDKTFVAQIQESLSQLDQNWHLGLIATGDSFVAGNDKIEAIKSHFPEVLAVEMEGAAIAQAAHTLNLPVLVIRAMSDNANHEANIFFDEFIIEAGRRSAQVLLAFLKALD
Complex: 2EL_B_7(4F2P) / Model_34(4F2P/B) = [6.7] Download863.7710.39MKIGIIAAMPEELAYLVQHLDNTQEQVVLGNTYHTGTIASHEVVLVESGIGKVMSAMSVAILADHFQVDALINTGSAGAVAEGIAVGDVVIADKLAYHDVDVTAFGYAYGQMAQQPLYFESDKTFVAQIQESLSQLDQNWHLGLIATGDSFVAGNDKIEAIKSHFPEVLAVEMEGAAIAQAAHTLNLPVLVIRAMSDNANHEANIFFDEFIIEAGRRSAQVLLAFLKALD
Complex: 4EH_A_2(4YNB) / Model_77(4YNB/A) = [6.7] Download934.0110.39MKIGIIAAMPEELAYLVQHLDNTQEQVVLGNTYHTGTIASHEVVLVESGIGKVMSAMSVAILADHFQVDALINTGSAGAVAEGIAVGDVVIADKLAYHDVDVTAFGYAYGQMAQQPLYFESDKTFVAQIQESLSQLDQNWHLGLIATGDSFVAGNDKIEAIKSHFPEVLAVEMEGAAIAQAAHTLNLPVLVIRAMSDNANHEANIFFDEFIIEAGRRSAQVLLAFLKALD
Consensus
[pKd Mean = 6.92]		-795
(s=154)		12
(s=2)		MKIGIIAAMPEELAYLVQHLDNTQEQVVLGNTYHTGTIASHEVVLVESGIGKVMSAMSVAILADHFQVDALINTGSAGAVAEGIAVGDVVIADKLAYHDVDVTAFGYAYGQMAQQPLYFESDKTFVAQIQESLSQLDQNWHLGLIATGDSFVAGNDKIEAIKSHFPEVLAVEMEGAAIAQAAHTLNLPVLVIRAMSDNANHEANIFFDEFIIEAGRRSAQVLLAFLKALD



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]
MET9SD2121617[N], 156[C], 11[S], 27[O],
MET9CG1791627[O], 11[S], 126[C], 14[N],
MET9CE18416128[C], 19[N], 25[O], 11[S],
PRO10CG3163[C],
PRO10CD7161[O], 6[C],
GLU11CD15161[N], 10[C], 4[O],
GLU11CG6163[O], 3[C],
GLU11OE117161[N], 12[C], 4[O],
GLU11OE218165[O], 1[N], 12[C],
GLU12CD1351614[N], 102[C], 1[S], 18[O],
GLU12OE2176166[S], 18[O], 28[N], 124[C],
GLU12CG931664[C], 11[N], 18[O],
GLU12OE1148164[S], 18[O], 19[N], 107[C],
GLU47OE13163[O],
SER48OG141614[O],
ILE50CD11761611[S], 27[O], 16[N], 121[C],
ILE50CG22011631[N], 134[C], 11[S], 25[O],
ILE50CG11731616[N], 120[C], 11[S], 25[O],
ASN73ND27167[O],
ASN73CG4164[O],
ASN73OD17167[O],
SER76OG271169[S], 22[O], 57[N], 183[C],
VAL80CG25165[N],
VAL80CG17161[C], 6[N],
HIS98NE2561624[C], 32[N],
HIS98CE1321616[N], 16[C],
HIS98CD2391623[N], 16[C],
THR147OG19164[O], 2[N], 3[C],
THR147CG2401612[N], 22[C], 6[O],
ASP149OD11161[O],
SER150OG321615[N], 17[C],
PHE151CZ29516199[C], 80[N], 5[O], 11[S],
PHE151CG3071611[O], 11[S], 205[C], 80[N],
PHE151CD12981616[O], 11[S], 194[C], 77[N],
PHE151CE22901677[N], 188[C], 11[S], 14[O],
PHE151CE12921611[S], 16[O], 77[N], 188[C],
PHE151CD23001613[O], 11[S], 199[C], 77[N],
VAL152CG11171655[N], 62[C],
VAL152CG21331663[N], 70[C],
LYS157NZ2161[N], 1[C],
LYS157CE2161[N], 1[C],
LYS157CD4161[C], 3[N],
ILE158CG128165[C], 23[N],
ILE158CD1431619[C], 24[N],
ILE161CD1441622[C], 22[N],
VAL171CG218216112[C], 67[N], 3[O],
VAL171CG11611662[N], 99[C],
GLU172CD1901621[O], 45[N], 124[C],
GLU172OE21291684[C], 32[N], 13[O],
GLU172CG23416150[C], 63[N], 21[O],
GLU172OE11461615[O], 98[C], 33[N],
MET173CE25616176[C], 47[N], 22[O], 11[S],
MET173SD3151623[O], 11[S], 201[C], 80[N],
MET173CG3011679[N], 189[C], 11[S], 22[O],
GLU174OE22071622[O], 11[S], 143[C], 31[N],
GLU174CG1011611[N], 68[C], 22[O],
GLU174CD18416122[C], 30[N], 22[O], 10[S],
GLU174OE120816145[C], 31[N], 22[O], 10[S],
ARG193CD1101681[C], 17[N], 12[O],
ARG193NE1231621[O], 21[N], 81[C],
ARG193CG561612[N], 39[C], 5[O],
ARG193CZ1641621[O], 34[N], 109[C],
MET195CG261614[N], 12[C],
MET195CE2161[N], 1[C],
MET195SD3161[C], 2[N],
SER196OG244164[O], 1[S], 161[C], 78[N],
ASP197OD2219162[O], 1[S], 141[C], 75[N],
ASP197OD1202162[O], 127[C], 73[N],
ASP197CG195163[O], 121[C], 71[N],
ASN198OD19169[N],
ASN198CG2162[N],
ASN200OD1131613[N],
ASN204ND24161[C], 3[N],
ASN204OD1981628[N], 59[C], 9[S], 2[O],
ASN204CG221611[C], 9[N], 2[S],
PHE207CG3011679[N], 203[C], 11[S], 8[O],
PHE207CE22811622[O], 11[S], 195[C], 53[N],
PHE207CZ2981655[N], 204[C], 11[S], 27[O],
PHE207CE13101626[O], 11[S], 207[C], 66[N],
PHE207CD13111670[N], 207[C], 11[S], 22[O],
PHE207CD22751611[S], 13[O], 54[N], 197[C],
ASP208CG22164[O], 1[N], 17[C],
ASP208OD225164[O], 20[C], 1[N],
ASP208OD137165[O], 2[S], 28[C], 2[N],
ILE211CD11461620[N], 106[C], 9[S], 10[O],
ILE211CG255166[O], 6[N], 43[C],
ILE211CG11421629[N], 105[C], 1[S], 7[O],
Total = 87



Download csv file of statistical distribution of contacts