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 :C6_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 C6_S1
Complex: TRH_D_8(2IXC) / Model_27(2IXC/D) = [6.1] Download1046.9020.33MKVTDTKLTDVKIVEMDVFGDHRGFFTESYSKAKFAEHGLKYDFVQDNHSLSAEAGVLRGLHFQKGEAAQTKLIRVVTGAVLDVVVDIRKGSPTYGQWDGFILSEHNHRQLLVPKGYAHGFVTLTPNVNFLYKCDNYYNAEADGGIAFDDPDLAIDWPIDPSRAIMSEKDHRHPTLKEFEAENPFVYGEI
Complex: TDO_A_3(2IXK) / Model_7(2IXK/A) = [4.6] Download1197.9716.05MKVTDTKLTDVKIVEMDVFGDHRGFFTESYSKAKFAEHGLKYDFVQDNHSLSAEAGVLRGLHFQKGEAAQTKLIRVVTGAVLDVVVDIRKGSPTYGQWDGFILSEHNHRQLLVPKGYAHGFVTLTPNVNFLYKCDNYYNAEADGGIAFDDPDLAIDWPIDPSRAIMSEKDHRHPTLKEFEAENPFVYGEI
Complex: TPE_D_5(1DZT) / Model_3(1DZT/A) = [4.0] Download1027.6814.56MKVTDTKLTDVKIVEMDVFGDHRGFFTESYSKAKFAEHGLKYDFVQDNHSLSAEAGVLRGLHFQKGEAAQTKLIRVVTGAVLDVVVDIRKGSPTYGQWDGFILSEHNHRQLLVPKGYAHGFVTLTPNVNFLYKCDNYYNAEADGGIAFDDPDLAIDWPIDPSRAIMSEKDHRHPTLKEFEAENPFVYGEI
Complex: ATY_D_6(1DZT) / Model_22(1DZT/B) = [3.9] Download1359.7113.09MKVTDTKLTDVKIVEMDVFGDHRGFFTESYSKAKFAEHGLKYDFVQDNHSLSAEAGVLRGLHFQKGEAAQTKLIRVVTGAVLDVVVDIRKGSPTYGQWDGFILSEHNHRQLLVPKGYAHGFVTLTPNVNFLYKCDNYYNAEADGGIAFDDPDLAIDWPIDPSRAIMSEKDHRHPTLKEFEAENPFVYGEI
Complex: SRT_A_3(2IXJ) / Model_9(2IXJ/A) = [3.4] Download487.9817.53MKVTDTKLTDVKIVEMDVFGDHRGFFTESYSKAKFAEHGLKYDFVQDNHSLSAEAGVLRGLHFQKGEAAQTKLIRVVTGAVLDVVVDIRKGSPTYGQWDGFILSEHNHRQLLVPKGYAHGFVTLTPNVNFLYKCDNYYNAEADGGIAFDDPDLAIDWPIDPSRAIMSEKDHRHPTLKEFEAENPFVYGEI
Consensus
[pKd Mean = 4.40]
-1024
(s=293)
16
(s=2)
MKVTDTKLTDVKIVEMDVFGDHRGFFTESYSKAKFAEHGLKYDFVQDNHSLSAEAGVLRGLHFQKGEAAQTKLIRVVTGAVLDVVVDIRKGSPTYGQWDGFILSEHNHRQLLVPKGYAHGFVTLTPNVNFLYKCDNYYNAEADGGIAFDDPDLAIDWPIDPSRAIMSEKDHRHPTLKEFEAENPFVYGEI



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]
GLN46OE141522[C], 8[N], 11[O],
GLN46CD3859[O], 21[C], 8[N],
GLN46CG2858[O], 15[C], 5[N],
GLN46NE242510[O], 25[C], 7[N],
ASN48OD155515[O], 32[C], 8[N],
ASN48ND278529[O], 8[N], 39[C], 2[P],
ASN48CG68535[C], 8[N], 25[O],
SER50OG3652[P], 16[O], 18[C],
SER52OG652[P], 4[O],
VAL57CG1454[O],
LEU58CD2252[C],
ARG59CG5556[P], 31[O], 18[C],
ARG59CD63521[C], 36[O], 6[P],
ARG59CZ6651[N], 22[C], 36[O], 7[P],
ARG59NE57530[O], 21[C], 6[P],
LEU61CD2252[C],
LEU61CG252[C],
HIS62CE179544[O], 27[C], 8[P],
HIS62NE274523[C], 43[O], 8[P],
HIS62ND176542[O], 27[C], 7[P],
HIS62CG69525[C], 37[O], 7[P],
HIS62CD264537[O], 20[C], 7[P],
GLN64CD26511[O], 15[C],
GLN64OE143515[O], 24[C], 4[N],
GLN64NE21958[C], 11[O],
GLN64CG1457[C], 7[O],
GLN70CG1058[O], 2[C],
GLN70NE239521[C], 5[N], 13[O],
GLN70CD37521[C], 1[N], 15[O],
GLN70OE147517[O], 1[N], 29[C],
LYS72CD30514[O], 16[C],
LYS72NZ42519[O], 23[C],
LYS72CE39522[C], 17[O],
LYS72CG24513[C], 11[O],
ILE74CD1753[O], 4[C],
ILE74CG1151[O],
ILE74CG218510[C], 8[O],
ASP83CG452[O], 2[C],
ASP83OD11157[C], 4[O],
ASP83OD2351[O], 2[C],
VAL113CG2151[O],
VAL113CG1252[O],
HIS119CE133516[O], 17[C],
HIS119CD220510[O], 10[C],
HIS119CG29516[C], 13[O],
HIS119ND134517[O], 17[C],
HIS119NE224510[O], 14[C],
PHE121CE240520[O], 18[C], 2[P],
PHE121CG1859[C], 9[O],
PHE121CE11658[O], 7[C], 1[P],
PHE121CD1955[O], 4[C],
PHE121CZ35516[O], 17[C], 2[P],
PHE121CD235516[O], 17[C], 2[P],
PHE130CD1754[C], 3[O],
PHE130CE231517[C], 14[O],
PHE130CD231514[O], 17[C],
PHE130CZ21510[O], 11[C],
PHE130CE1955[C], 4[O],
PHE130CG1355[O], 8[C],
TYR132CZ7155[N], 36[C], 28[O], 2[P],
TYR132CE26352[P], 32[C], 1[N], 28[O],
TYR132CD24551[P], 22[O], 22[C],
TYR132CE162533[C], 2[N], 25[O], 2[P],
TYR132CD144520[O], 24[C],
TYR132CG33518[C], 15[O],
CYS134SG3351[N], 19[C], 13[O],
TYR137CD1353[O],
TYR137CD2151[O],
TYR138CE29354[P], 50[C], 8[N], 31[O],
TYR138CG80541[C], 8[N], 30[O], 1[P],
TYR138CD110055[P], 38[O], 8[N], 49[C],
TYR138CZ10755[P], 42[O], 52[C], 8[N],
TYR138CD28352[P], 28[O], 45[C], 8[N],
TYR138CE1111544[O], 8[N], 53[C], 6[P],
ASP143OD27355[N], 31[C], 32[O], 5[P],
ASP143OD15051[P], 1[N], 24[C], 24[O],
ASP143CG5154[P], 24[O], 23[C],
PHE148CE1352[O], 1[C],
PHE148CD2151[C],
PHE148CE2351[O], 2[C],
PHE148CZ553[O], 2[C],
SER167OG4058[P], 5[C], 27[O],
GLU168OE1151[O],
GLU168CG252[O],
LYS169NZ8753[N], 40[C], 36[O], 8[P],
LYS169CE6858[P], 1[N], 27[C], 32[O],
LYS169CD5558[P], 20[C], 27[O],
LYS169CG38525[O], 6[C], 7[P],
ASP170CG4057[P], 26[O], 7[C],
ASP170OD25058[P], 13[C], 29[O],
ASP170OD14758[P], 28[O], 11[C],
HIS173CG151[O],
HIS173NE213510[O], 3[P],
HIS173CD2453[O], 1[P],
HIS173CE11152[P], 9[O],
HIS173ND1252[O],
Total = 96



Download csv file of statistical distribution of contacts