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 :C3_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 C3_S1
Complex: 3QF_D_14(4RHX) / Model_86(4RHX/D) = [8.3] Download1432.0320.82MLENDIKKVLVSHDEITEAAKKLGAQLTKDYAGKNPILVGILKGSIPFMAELVKHIDTHIEMDFMMVSSYHGGTASSGVINIKQDVTQDIKGRHVLFVEDIIDTGQTLKNLRDMFKEREAASVKIATLLDKPEGRVVEIEADYTCFTIPNEFVVGYGLDYKENYRNLPYIGVLKEEVYSN
Complex: 3QG_A_7(4RHY) / Model_85(4RHY/A) = [7.8] Download1645.4718.56MLENDIKKVLVSHDEITEAAKKLGAQLTKDYAGKNPILVGILKGSIPFMAELVKHIDTHIEMDFMMVSSYHGGTASSGVINIKQDVTQDIKGRHVLFVEDIIDTGQTLKNLRDMFKEREAASVKIATLLDKPEGRVVEIEADYTCFTIPNEFVVGYGLDYKENYRNLPYIGVLKEEVYSN
Complex: PRP_B_10(1TC2) / Model_55(1TC2/B) = [6.9] Download791.9215.24MLENDIKKVLVSHDEITEAAKKLGAQLTKDYAGKNPILVGILKGSIPFMAELVKHIDTHIEMDFMMVSSYHGGTASSGVINIKQDVTQDIKGRHVLFVEDIIDTGQTLKNLRDMFKEREAASVKIATLLDKPEGRVVEIEADYTCFTIPNEFVVGYGLDYKENYRNLPYIGVLKEEVYSN
Complex: 45T_C_12(4RHU) / Model_93(4RHU/C) = [6.1] Download1280.2517.41MLENDIKKVLVSHDEITEAAKKLGAQLTKDYAGKNPILVGILKGSIPFMAELVKHIDTHIEMDFMMVSSYHGGTASSGVINIKQDVTQDIKGRHVLFVEDIIDTGQTLKNLRDMFKEREAASVKIATLLDKPEGRVVEIEADYTCFTIPNEFVVGYGLDYKENYRNLPYIGVLKEEVYSN
Complex: 6QD_D_8(5K51) / Model_104(5K51/D) = [6.0] Download537.5726.75MLENDIKKVLVSHDEITEAAKKLGAQLTKDYAGKNPILVGILKGSIPFMAELVKHIDTHIEMDFMMVSSYHGGTASSGVINIKQDVTQDIKGRHVLFVEDIIDTGQTLKNLRDMFKEREAASVKIATLLDKPEGRVVEIEADYTCFTIPNEFVVGYGLDYKENYRNLPYIGVLKEEVYSN
Consensus
[pKd Mean = 7.02]		-1137
(s=410)		19
(s=4)		MLENDIKKVLVSHDEITEAAKKLGAQLTKDYAGKNPILVGILKGSIPFMAELVKHIDTHIEMDFMMVSSYHGGTASSGVINIKQDVTQDIKGRHVLFVEDIIDTGQTLKNLRDMFKEREAASVKIATLLDKPEGRVVEIEADYTCFTIPNEFVVGYGLDYKENYRNLPYIGVLKEEVYSN



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]
LEU10CD12172[O],
LEU10CD23173[O],
ILE41CG287174[N], 36[O], 38[C], 9[P],
ILE41CD126172[P], 11[C], 12[O], 1[N],
ILE41CG1171712[O], 4[C], 1[P],
LEU42CD214175[C], 1[P], 8[O],
LEU42CG181711[O], 2[P], 5[C],
LEU42CD114177[C], 1[P], 2[N], 4[O],
LYS43NZ241717[O], 3[C], 4[P],
LYS43CD361724[O], 8[P], 4[C],
LYS43CE30175[P], 3[C], 22[O],
LYS43CG47179[P], 8[C], 30[O],
SER45OG15175[C], 1[P], 9[O],
ILE46CD14174[O],
ILE46CG13173[O],
MET66CG19171[N], 12[O], 4[C], 2[P],
MET66CE10171[C], 1[P], 8[O],
MET66SD10172[C], 1[P], 7[O],
VAL67CG116179[O], 5[C], 2[P],
VAL67CG2501719[O], 2[N], 5[P], 24[C],
SER68OG24174[P], 7[C], 12[O], 1[N],
SER69OG791727[O], 6[N], 7[P], 39[C],
TYR70CE2271710[C], 2[P], 4[N], 11[O],
TYR70CZ281710[C], 2[P], 4[N], 12[O],
TYR70CG321715[O], 4[N], 3[P], 10[C],
TYR70CE1301710[C], 3[P], 4[N], 13[O],
TYR70CD130174[N], 13[O], 10[C], 3[P],
TYR70CD2291710[C], 2[P], 4[N], 13[O],
HIS71CG10175[O], 1[N], 2[P], 2[C],
HIS71CD211171[P], 4[C], 5[O], 1[N],
HIS71ND19172[P], 1[C], 6[O],
HIS71NE26173[C], 2[O], 1[N],
HIS71CE14171[P], 3[O],
THR74CG21171[O],
SER76OG10176[O], 1[N], 1[P], 2[C],
SER77OG1171[O],
ILE80CG1131711[O], 1[P], 1[C],
ILE80CD127176[P], 5[C], 16[O],
ILE80CG213174[C], 1[P], 1[N], 7[O],
LYS83CE10173[C], 1[P], 6[O],
LYS83NZ23176[P], 4[C], 12[O], 1[N],
LYS83CD8173[C], 5[O],
PHE97CE21171[O],
PHE97CZ1171[O],
GLU99CD1681710[N], 60[O], 80[C], 18[P],
GLU99OE21671760[O], 9[N], 18[P], 80[C],
GLU99CG1241748[O], 5[N], 13[P], 58[C],
GLU99OE11921713[N], 70[O], 90[C], 19[P],
ASP100OD12661760[O], 46[N], 17[P], 143[C],
ASP100CG2531754[N], 51[O], 140[C], 8[P],
ASP100OD22951710[P], 165[C], 53[O], 67[N],
ILE101CD12981711[P], 159[C], 54[O], 74[N],
ILE101CG13111775[N], 63[O], 160[C], 13[P],
ILE101CG23501717[P], 174[C], 82[O], 77[N],
ILE102CG2861714[P], 29[C], 42[O], 1[N],
ILE102CG191172[N], 46[O], 29[C], 14[P],
ILE102CD150171[N], 25[O], 13[C], 11[P],
ASP103OD12431761[O], 46[N], 14[P], 122[C],
ASP103CG28217141[C], 14[P], 61[N], 66[O],
ASP103OD23031768[N], 66[O], 154[C], 15[P],
THR104CG21431715[P], 58[C], 46[O], 24[N],
THR104OG11591749[O], 21[N], 15[P], 74[C],
GLN106CD531734[O], 5[C], 14[P],
GLN106CG661714[P], 12[C], 40[O],
GLN106NE2341710[P], 24[O],
GLN106OE168171[N], 38[O], 16[C], 13[P],
THR107CG2162178[N], 62[O], 76[C], 16[P],
THR107OG11911712[N], 67[O], 94[C], 18[P],
LEU108CD1481728[O], 7[P], 13[C],
LEU108CD245179[P], 7[C], 29[O],
LEU108CG541710[P], 12[C], 32[O],
ASN110ND24174[O],
LEU111CD1181712[O], 3[P], 3[C],
LEU111CG9171[P], 2[C], 6[O],
LEU111CD22171[O], 1[C],
THR127OG112178[O], 4[C],
THR127CG23172[C], 1[O],
LEU129CD1891729[N], 16[O], 44[C],
LEU129CG311712[O], 7[N], 12[C],
LEU129CD220172[O], 8[N], 10[C],
ASP130OD23173[O],
ASP130OD18178[O],
LYS131CE1901765[N], 23[O], 102[C],
LYS131CD178171[P], 91[C], 30[O], 56[N],
LYS131NZ2051725[O], 68[N], 112[C],
LYS131CG1241763[C], 39[N], 22[O],
GLU133OE22172[O],
GLU133CD6174[O], 1[N], 1[C],
GLU133CG3173[O],
GLU133OE118177[O], 3[N], 4[P], 4[C],
ARG135CG8178[O],
ARG135NE23176[P], 17[O],
ARG135CD281720[O], 8[P],
ARG135CZ181714[O], 4[P],
VAL136CG2321723[O], 9[P],
VAL136CG113173[P], 10[O],
VAL137CG23173[O],
VAL137CG114173[P], 11[O],
ILE139CD117174[P], 13[O],
ILE139CG17177[O],
ILE139CG210171[P], 9[O],
ILE148CG137178[N], 16[O], 13[C],
ILE148CD1821738[C], 15[O], 29[N],
ILE148CG29172[C], 5[O], 2[N],
ASN150OD1451722[C], 12[N], 11[O],
ASN150CG16174[C], 6[N], 6[O],
ASN150ND214175[C], 4[N], 5[O],
GLU151OE21171[O],
GLU151CD2172[O],
GLU151CG8172[C], 6[O],
GLU151OE11171[O],
PHE152CE218917101[C], 1[P], 65[N], 22[O],
PHE152CD21731764[N], 19[O], 89[C], 1[P],
PHE152CE119317101[C], 68[N], 24[O],
PHE152CD11751789[C], 18[O], 68[N],
PHE152CG1701787[C], 67[N], 16[O],
PHE152CZ2011767[N], 25[O], 108[C], 1[P],
VAL153CG11001734[N], 16[O], 50[C],
VAL153CG21641780[C], 68[N], 16[O],
VAL154CG11111716[O], 37[N], 58[C],
VAL154CG2381721[N], 2[O], 15[C],
LEU158CD1246176[P], 132[C], 40[O], 68[N],
LEU158CG24117128[C], 1[P], 70[N], 42[O],
LEU158CD22421767[N], 42[O], 130[C], 3[P],
ASP159OD11861710[P], 82[C], 50[O], 44[N],
ASP159CG1691776[C], 10[P], 40[N], 43[O],
ASP159OD22031749[N], 43[O], 101[C], 10[P],
TYR160CD2371713[C], 24[N],
TYR160CE26172[C], 4[N],
TYR160CD113178[N], 5[C],
TYR160CG321718[N], 14[C],
GLU162CG201715[O], 5[P],
GLU162OE2321719[O], 5[P], 8[C],
GLU162CD22173[P], 3[C], 16[O],
GLU162OE119173[C], 3[P], 13[O],
TYR164CD21171[N],
ARG165NE491730[O], 3[N], 9[P], 7[C],
ARG165CZ851710[P], 26[C], 41[O], 8[N],
ARG165CD30172[C], 6[P], 22[O],
ARG165CG29172[C], 5[P], 4[N], 18[O],
ILE170CG226179[N], 12[O], 5[C],
VAL172CG21171[O],
LEU173CD28176[N], 2[C],
LEU173CD11171[N],
LEU173CG1171[N],
TYR178CD11171[N],
TYR178CE17174[C], 2[N], 1[O],
TYR178CZ3172[C], 1[N],
Total = 148



Download csv file of statistical distribution of contacts