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 :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: MTA_A_2(3FUW) / Model_2(3FUW/A) = [6.7] Download429.1726.30MRIADYSVTKAVLERHGFTFKKSFGQNFLTDTNILQKIVDTAEIDDQVNVIEIGPGIGALTEFLAERAAQVMAFEIDHRLVPILADTLRDFDNVTVVNEDILKVDLAQHIQNFKNPNLPIKVVANLPYYITTPILMHLIESGIPFSEFVVMMQKEVADRISAQPNTKAYGSLSIAVQYYMTAKVAFIVPRTVFVPAPNVDSAILKMVRRPEPAVAVEDENFFFKVSKASFTHRRKTLWNNLTGYFGKTEEVKDKLTKALDQAGLSPSVRGEALSLAEFAGLADALKGQGL
Complex: ADN_A_2(3FUU) / Model_1(3FUU/A) = [6.4] Download380.4622.86MRIADYSVTKAVLERHGFTFKKSFGQNFLTDTNILQKIVDTAEIDDQVNVIEIGPGIGALTEFLAERAAQVMAFEIDHRLVPILADTLRDFDNVTVVNEDILKVDLAQHIQNFKNPNLPIKVVANLPYYITTPILMHLIESGIPFSEFVVMMQKEVADRISAQPNTKAYGSLSIAVQYYMTAKVAFIVPRTVFVPAPNVDSAILKMVRRPEPAVAVEDENFFFKVSKASFTHRRKTLWNNLTGYFGKTEEVKDKLTKALDQAGLSPSVRGEALSLAEFAGLADALKGQGL
Complex: AMP_A_2(3GRU) / Model_9(3GRU/A) = [5.4] Download960.7317.95MRIADYSVTKAVLERHGFTFKKSFGQNFLTDTNILQKIVDTAEIDDQVNVIEIGPGIGALTEFLAERAAQVMAFEIDHRLVPILADTLRDFDNVTVVNEDILKVDLAQHIQNFKNPNLPIKVVANLPYYITTPILMHLIESGIPFSEFVVMMQKEVADRISAQPNTKAYGSLSIAVQYYMTAKVAFIVPRTVFVPAPNVDSAILKMVRRPEPAVAVEDENFFFKVSKASFTHRRKTLWNNLTGYFGKTEEVKDKLTKALDQAGLSPSVRGEALSLAEFAGLADALKGQGL
Consensus
[pKd Mean = 6.17]		-590
(s=262)		22
(s=3)		MRIADYSVTKAVLERHGFTFKKSFGQNFLTDTNILQKIVDTAEIDDQVNVIEIGPGIGALTEFLAERAAQVMAFEIDHRLVPILADTLRDFDNVTVVNEDILKVDLAQHIQNFKNPNLPIKVVANLPYYITTPILMHLIESGIPFSEFVVMMQKEVADRISAQPNTKAYGSLSIAVQYYMTAKVAFIVPRTVFVPAPNVDSAILKMVRRPEPAVAVEDENFFFKVSKASFTHRRKTLWNNLTGYFGKTEEVKDKLTKALDQAGLSPSVRGEALSLAEFAGLADALKGQGL



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]
PHE20CE2831[S], 3[O], 4[C],
PHE20CG131[S],
PHE20CD21131[S], 4[O], 6[C],
PHE20CZ131[S],
LYS21CG232[O],
SER23OG432[C], 2[O],
PHE24CE21634[N], 10[C], 2[O],
PHE24CZ22312[C], 2[O], 8[N],
PHE24CD136310[N], 20[C], 6[O],
PHE24CD220312[C], 4[O], 4[N],
PHE24CE132310[N], 6[O], 16[C],
PHE24CG36320[C], 6[O], 10[N],
GLN26NE24839[N], 14[O], 23[C], 1[P], 1[S],
GLN26OE138314[O], 19[C], 3[N], 1[S], 1[P],
GLN26CD4331[P], 1[S], 5[N], 14[O], 22[C],
GLN26CG4435[N], 14[O], 23[C], 1[P], 1[S],
ASN27OD1932[O], 6[C], 1[S],
ASN27ND2631[P], 1[S], 3[O], 1[C],
ASN27CG831[S], 1[P], 3[C], 3[O],
PHE28CD21639[C], 6[O], 1[S],
PHE28CE128310[O], 15[C], 2[N], 1[S],
PHE28CZ24314[C], 9[O], 1[S],
PHE28CD125314[C], 10[O], 1[S],
PHE28CG1836[O], 11[C], 1[S],
PHE28CE21631[S], 9[C], 6[O],
LEU29CG231[S], 1[C],
LEU29CD1231[C], 1[S],
LEU29CD2131[C],
GLU52OE2432[O], 2[C],
ILE53CD11739[N], 8[C],
ILE53CG248329[C], 4[O], 15[N],
ILE53CG122312[C], 2[O], 8[N],
PRO55CD4839[N], 27[C], 11[O], 1[S],
PRO55CG3436[N], 9[O], 19[C],
ILE57CG2232[O],
ILE57CG1131[O],
PHE74CG936[N], 3[C],
PHE74CD1433[C], 1[N],
PHE74CD2734[N], 3[C],
GLU75OE258315[N], 12[O], 30[C], 1[S],
GLU75CD5431[S], 11[O], 30[C], 12[N],
GLU75CG47311[N], 27[C], 9[O],
GLU75OE154312[N], 11[O], 30[C], 1[S],
ILE76CG257330[C], 11[O], 15[N], 1[P],
ILE76CG14336[O], 22[C], 15[N],
ILE76CD14135[O], 21[C], 15[N],
ASP77CG2437[O], 14[C], 3[N],
ASP77OD224313[C], 8[O], 3[N],
ASP77OD11035[O], 5[C],
ARG79NE131[O],
ARG79CZ131[O],
LEU80CG2038[O], 12[C],
LEU80CD21539[C], 6[O],
LEU80CD13731[S], 10[O], 20[C], 6[N],
LEU84CG232[O],
LEU84CD1232[O],
LEU84CD2232[O],
ASN98OD1633[C], 3[N],
GLU99CG1136[N], 5[C],
GLU99CD231[N], 1[C],
ASP100CG30315[C], 15[N],
ASP100OD130315[N], 15[C],
ASP100OD225313[C], 12[N],
ILE101CG235315[N], 18[C], 2[O],
ILE101CG122310[N], 12[C],
ILE101CD121312[C], 9[N],
LEU102CD21036[N], 4[C],
LEU102CG1839[N], 9[C],
LEU102CD11539[N], 6[C],
LYS103CG333[N],
LYS103CD131[N],
VAL104CG2432[C], 2[N],
ASN125ND220310[C], 8[O], 1[P], 1[S],
ASN125OD11431[S], 5[O], 8[C],
ASN125CG1831[S], 9[C], 8[O],
LEU126CG532[O], 3[C],
LEU126CD21433[N], 9[C], 2[O],
PRO127CG62315[N], 31[C], 14[O], 1[S], 1[P],
PRO127CD62315[N], 31[C], 14[O], 1[P], 1[S],
TYR128CD1531[P], 4[O],
TYR128CD21131[P], 5[C], 5[O],
TYR128CG731[P], 2[C], 4[O],
TYR128CE1531[P], 4[O],
TYR128CE2631[P], 4[O], 1[C],
TYR128CZ534[O], 1[P],
TYR129CE23931[S], 12[N], 21[C], 5[O],
TYR129CD11731[O], 8[C], 8[N],
TYR129CZ34310[N], 20[C], 4[O],
TYR129CG2032[O], 9[C], 8[N], 1[P],
TYR129CD233310[N], 4[O], 19[C],
TYR129CE126314[C], 2[O], 10[N],
ILE130CG141321[C], 5[O], 15[N],
ILE130CG237315[N], 5[O], 17[C],
ILE130CD143315[N], 24[C], 4[O],
THR131OG1131[C],
ILE134CG2131[N],
ILE134CD11436[N], 8[C],
ILE134CG11336[N], 7[C],
MET151CG131[C],
GLN153NE2131[O],
PHE193CE2131[C],
PHE193CZ231[C], 1[S],
PHE193CD1331[C], 1[O], 1[S],
PHE193CE1331[S], 1[O], 1[C],
PHE193CD2231[C], 1[O],
PHE193CG331[S], 1[O], 1[C],
Total = 106



Download csv file of statistical distribution of contacts