Binding Site Information :
Doc...
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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: DGI_A_2(3H2Y) / Model_1(3H2Y/A) = [7.4] Download1116.3217.42MTEELQCIGCGAVIQTNKPGELGYTPQTALEKGLASGEVYCQRCFRLRHYNEIQDVSLTDDDFLRLLNELGQKDALIVNVVDIFDFNGSLIPGLHRFVGDNPVLLVGNKVDILPKSLKKTKLTQWMKERAYEAGIRPVDVLLTSAKKSHEMTELLEKIEEYRDGRDVYIVGVTNVGKSTLINQIIKNTAGVQDVITTSQFPGTTLDKIEIPLDDGHFLIDTPGIIHRHQMAHYLGKKDLRIIAPLKEIKPKVYQLNEGQTLFLGGLARFDFISGNRASFIAYVSNDVNIHRTKLEKADEFYQKHVGGLLQPPRPDEVEAFPELVRFEFSVKEKTDIVFAGLGWITVTAPVVIAGWAPKGVDVLKRKALI
Complex: GDP_B_4(3EC1) / Model_21(3EC1/B) = [5.8] Download1321.2221.77MTEELQCIGCGAVIQTNKPGELGYTPQTALEKGLASGEVYCQRCFRLRHYNEIQDVSLTDDDFLRLLNELGQKDALIVNVVDIFDFNGSLIPGLHRFVGDNPVLLVGNKVDILPKSLKKTKLTQWMKERAYEAGIRPVDVLLTSAKKSHEMTELLEKIEEYRDGRDVYIVGVTNVGKSTLINQIIKNTAGVQDVITTSQFPGTTLDKIEIPLDDGHFLIDTPGIIHRHQMAHYLGKKDLRIIAPLKEIKPKVYQLNEGQTLFLGGLARFDFISGNRASFIAYVSNDVNIHRTKLEKADEFYQKHVGGLLQPPRPDEVEAFPELVRFEFSVKEKTDIVFAGLGWITVTAPVVIAGWAPKGVDVLKRKALI
Consensus
[pKd Mean = 6.60]		-1218
(s=102)		19
(s=2)		MTEELQCIGCGAVIQTNKPGELGYTPQTALEKGLASGEVYCQRCFRLRHYNEIQDVSLTDDDFLRLLNELGQKDALIVNVVDIFDFNGSLIPGLHRFVGDNPVLLVGNKVDILPKSLKKTKLTQWMKERAYEAGIRPVDVLLTSAKKSHEMTELLEKIEEYRDGRDVYIVGVTNVGKSTLINQIIKNTAGVQDVITTSQFPGTTLDKIEIPLDDGHFLIDTPGIIHRHQMAHYLGKKDLRIIAPLKEIKPKVYQLNEGQTLFLGGLARFDFISGNRASFIAYVSNDVNIHRTKLEKADEFYQKHVGGLLQPPRPDEVEAFPELVRFEFSVKEKTDIVFAGLGWITVTAPVVIAGWAPKGVDVLKRKALI



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]
VAL80CG2121[O],
VAL80CG1724[O], 1[P], 2[N],
ASP82CG121[O],
ASP82OD2522[C], 2[N], 1[O],
ASP82OD1921[O], 3[N], 5[C],
PHE84CD2321[C], 2[N],
PHE84CE1322[N], 1[C],
PHE84CZ121[N],
PHE84CD1121[N],
PHE84CE2422[N], 2[C],
ASN108CG30212[C], 1[P], 10[N], 7[O],
ASN108ND246220[C], 10[N], 3[P], 13[O],
ASN108OD125211[C], 10[N], 4[O],
LYS109CD38219[C], 10[N], 9[O],
LYS109NZ48220[C], 10[N], 3[P], 15[O],
LYS109CG3627[O], 10[N], 19[C],
LYS109CE48220[C], 10[N], 3[P], 15[O],
VAL110CG1222[O],
VAL110CG2521[N], 2[O], 2[C],
ASP111OD223210[N], 3[O], 10[C],
ASP111OD123211[C], 10[N], 2[O],
ASP111CG2129[C], 2[O], 10[N],
ILE112CD125210[N], 4[O], 11[C],
ILE112CG11622[O], 6[N], 8[C],
ILE112CG2725[N], 2[C],
THR143OG1621[N], 2[O], 3[C],
SER144OG2029[N], 2[O], 9[C],
LYS146NZ34217[C], 7[O], 10[N],
LYS146CD36219[C], 7[O], 10[N],
LYS146CE3427[O], 10[N], 17[C],
LYS146CG35218[C], 7[O], 10[N],
LYS147NZ921[O], 5[N], 3[C],
LYS147CD1124[C], 2[O], 5[N],
LYS147CE1124[C], 6[N], 1[O],
LYS147CG1522[O], 6[N], 7[C],
HIS149CD2121[O],
MET151SD121[O],
VAL172CG2221[P], 1[O],
VAL172CG1222[O],
THR173CG21323[P], 10[O],
THR173OG114210[O], 3[P], 1[C],
ASN174CG3029[C], 16[O], 4[P], 1[N],
ASN174ND223212[O], 3[P], 1[N], 7[C],
ASN174OD132210[C], 17[O], 4[P], 1[N],
VAL175CG21622[C], 10[O], 4[P],
VAL175CG11429[O], 3[P], 1[N], 1[C],
LYS177CG15211[O], 4[P],
LYS177NZ1223[P], 9[O],
LYS177CE1123[P], 8[O],
LYS177CD922[P], 7[O],
SER178OG2123[C], 4[P], 14[O],
THR179OG153221[O], 4[P], 8[N], 20[C],
THR179CG24528[N], 2[P], 15[O], 20[C],
LEU180CD1121[O],
ILE181CG1222[O],
ASN182OD1222[O],
ASN182ND2621[P], 4[O], 1[C],
ASN182CG323[O],
GLN183CG221[N], 1[O],
ASP220OD1323[O],
ASP220OD2222[O],
ASP220CG222[O],
ILE224CD1121[O],
ILE224CG1121[O],
LYS236NZ121[O],
LEU239CD2523[C], 2[O],
LEU239CG221[O], 1[C],
LEU239CD1121[O],
ARG240CG121[O],
PRO244CG222[N],
PRO244CD523[N], 2[C],
LEU245CD2422[N], 2[O],
Total = 72



Download csv file of statistical distribution of contacts