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] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: MTA_A_2(3FUW) / Model_2(3FUW/A) = [6.6] Download447.6939.43MSEYREIATPSRTKEILLKHGFSFKKSLGQNFLTEPNILRKIVETAQIDEHTNVIEVGPGIGALTEQLAKHAKQVVAFEIDDRLIPVLADTMQPYDNVTIVHQDILKTDLSTAVRETFHEELPLKVVANLPYYITTPIMMHFLESDLVVDELVVMMQKEVADRISAEPGTKAYGSLSIAVQYYMEASLAFIVPKTVFVPQPNVDSAILKLTRRDIPAVEVTDEKAFFRLTKAAFQQRRKTLWNNLQHSYGKDDQTKAWLAKSLETAGIDPKRRGETLSLQEFAALSNAMSENMQ
Complex: ADN_A_2(3FUU) / Model_1(3FUU/A) = [6.4] Download360.9137.24MSEYREIATPSRTKEILLKHGFSFKKSLGQNFLTEPNILRKIVETAQIDEHTNVIEVGPGIGALTEQLAKHAKQVVAFEIDDRLIPVLADTMQPYDNVTIVHQDILKTDLSTAVRETFHEELPLKVVANLPYYITTPIMMHFLESDLVVDELVVMMQKEVADRISAEPGTKAYGSLSIAVQYYMEASLAFIVPKTVFVPQPNVDSAILKLTRRDIPAVEVTDEKAFFRLTKAAFQQRRKTLWNNLQHSYGKDDQTKAWLAKSLETAGIDPKRRGETLSLQEFAALSNAMSENMQ
Complex: AMP_A_2(3GRU) / Model_11(3GRU/A) = [5.4] Download843.8931.21MSEYREIATPSRTKEILLKHGFSFKKSLGQNFLTEPNILRKIVETAQIDEHTNVIEVGPGIGALTEQLAKHAKQVVAFEIDDRLIPVLADTMQPYDNVTIVHQDILKTDLSTAVRETFHEELPLKVVANLPYYITTPIMMHFLESDLVVDELVVMMQKEVADRISAEPGTKAYGSLSIAVQYYMEASLAFIVPKTVFVPQPNVDSAILKLTRRDIPAVEVTDEKAFFRLTKAAFQQRRKTLWNNLQHSYGKDDQTKAWLAKSLETAGIDPKRRGETLSLQEFAALSNAMSENMQ
Consensus
[pKd Mean = 6.13]		-550
(s=210)		35
(s=3)		MSEYREIATPSRTKEILLKHGFSFKKSLGQNFLTEPNILRKIVETAQIDEHTNVIEVGPGIGALTEQLAKHAKQVVAFEIDDRLIPVLADTMQPYDNVTIVHQDILKTDLSTAVRETFHEELPLKVVANLPYYITTPIMMHFLESDLVVDELVVMMQKEVADRISAEPGTKAYGSLSIAVQYYMEASLAFIVPKTVFVPQPNVDSAILKLTRRDIPAVEVTDEKAFFRLTKAAFQQRRKTLWNNLQHSYGKDDQTKAWLAKSLETAGIDPKRRGETLSLQEFAALSNAMSENMQ



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]
PHE24CZ131[S],
PHE24CG131[S],
PHE24CE2833[O], 1[S], 4[C],
PHE24CD21134[O], 6[C], 1[S],
LYS25CG232[O],
SER27OG432[O], 2[C],
LEU28CD13036[O], 6[N], 18[C],
LEU28CG3238[N], 6[O], 18[C],
LEU28CD236320[C], 10[N], 6[O],
GLN30OE138314[O], 3[N], 19[C], 1[P], 1[S],
GLN30NE24831[S], 1[P], 23[C], 9[N], 14[O],
GLN30CG4435[N], 14[O], 1[S], 1[P], 23[C],
GLN30CD4335[N], 14[O], 1[S], 1[P], 22[C],
ASN31ND2633[O], 1[C], 1[P], 1[S],
ASN31OD1932[O], 1[S], 6[C],
ASN31CG833[O], 1[S], 3[C], 1[P],
PHE32CE21636[O], 9[C], 1[S],
PHE32CE128310[O], 2[N], 15[C], 1[S],
PHE32CG1836[O], 1[S], 11[C],
PHE32CD125314[C], 1[S], 10[O],
PHE32CD21636[O], 1[S], 9[C],
PHE32CZ24314[C], 1[S], 9[O],
LEU33CG231[S], 1[C],
LEU33CD1231[S], 1[C],
LEU33CD2131[C],
GLU56OE2432[O], 2[C],
VAL57CG22332[O], 9[N], 12[C],
VAL57CG148329[C], 4[O], 15[N],
PRO59CG3436[N], 9[O], 19[C],
PRO59CD48327[C], 1[S], 11[O], 9[N],
ILE61CG2232[O],
ILE61CG1131[O],
PHE78CG936[N], 3[C],
PHE78CD2734[N], 3[C],
PHE78CD1433[C], 1[N],
GLU79OE154330[C], 1[S], 11[O], 12[N],
GLU79CG47311[N], 9[O], 27[C],
GLU79CD5431[S], 30[C], 12[N], 11[O],
GLU79OE258330[C], 1[S], 12[O], 15[N],
ILE80CG25731[P], 30[C], 15[N], 11[O],
ILE80CD141315[N], 5[O], 21[C],
ILE80CG143322[C], 6[O], 15[N],
ASP81OD11035[O], 5[C],
ASP81CG2433[N], 7[O], 14[C],
ASP81OD22433[N], 8[O], 13[C],
ARG83CZ131[O],
ARG83NE131[O],
LEU84CD137310[O], 6[N], 20[C], 1[S],
LEU84CD21539[C], 6[O],
LEU84CG20312[C], 8[O],
LEU88CG232[O],
LEU88CD2232[O],
LEU88CD1232[O],
GLN103CG834[N], 4[C],
GLN103CD431[C], 3[N],
ASP104OD225313[C], 12[N],
ASP104CG30315[N], 15[C],
ASP104OD130315[C], 15[N],
ILE105CD12139[N], 12[C],
ILE105CG235315[N], 2[O], 18[C],
ILE105CG122312[C], 10[N],
LEU106CD11536[C], 9[N],
LEU106CD21034[C], 6[N],
LEU106CG1839[N], 9[C],
LYS107CG333[N],
LYS107CD131[N],
THR108OG1632[N], 4[C],
THR108CG2231[C], 1[N],
ASN129OD11438[C], 1[S], 5[O],
ASN129CG1838[O], 9[C], 1[S],
ASN129ND22038[O], 1[S], 10[C], 1[P],
LEU130CG532[O], 3[C],
LEU130CD21439[C], 2[O], 3[N],
PRO131CG62331[C], 1[P], 1[S], 14[O], 15[N],
PRO131CD6231[S], 1[P], 31[C], 15[N], 14[O],
TYR132CE2631[P], 1[C], 4[O],
TYR132CE1534[O], 1[P],
TYR132CD1531[P], 4[O],
TYR132CG734[O], 1[P], 2[C],
TYR132CZ534[O], 1[P],
TYR132CD21135[O], 5[C], 1[P],
TYR133CE12632[O], 10[N], 14[C],
TYR133CD11738[N], 1[O], 8[C],
TYR133CE239321[C], 1[S], 5[O], 12[N],
TYR133CZ34310[N], 4[O], 20[C],
TYR133CD233319[C], 10[N], 4[O],
TYR133CG2031[P], 9[C], 2[O], 8[N],
ILE134CG141321[C], 15[N], 5[O],
ILE134CD143324[C], 15[N], 4[O],
ILE134CG237315[N], 5[O], 17[C],
THR135OG1131[C],
ILE138CG11336[N], 7[C],
ILE138CD11438[C], 6[N],
ILE138CG2131[N],
MET155CG131[C],
GLN157NE2131[O],
PHE197CD2231[C], 1[O],
PHE197CZ231[C], 1[S],
PHE197CG331[C], 1[S], 1[O],
PHE197CE2131[C],
PHE197CE1331[C], 1[S], 1[O],
PHE197CD1331[C], 1[S], 1[O],
Total = 102



Download csv file of statistical distribution of contacts