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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: 4VM_A_3(5BNS) / Model_14(5BNS/A) = [9.7] Download996.1623.83MEQFGMITATASVLPEKIITNNDLSKMMDTSDEWISSRTGIRERRCVTNQETSDLCILVAEKLIKQKNLNPKDLDFILVATMSPDYTTPSVAAQVQGKLGATHAIAFDISAACSGFVYALSMAEKMIRCGSTKGLVIGGETLSKLIDWSDRTTAVLFGDGAGGILLEANPQKKLLKEKLAADGTRSSSLTAGYQQNKNPFYSEDSEGSYYLQMTGRDIFDFAVRDVANNIQEVMKDKPVDYLLLHQANLRIIEKIARKVKMPQEKFLTNMDKYGNTSAASIPILLDEAVSSGKITLGKQQKVIFTGYGGGLTWGSILMEL
Complex: CO8_A_4(5V0P) / Model_40(5V0P/A) = [9.6] Download2144.6623.12MEQFGMITATASVLPEKIITNNDLSKMMDTSDEWISSRTGIRERRCVTNQETSDLCILVAEKLIKQKNLNPKDLDFILVATMSPDYTTPSVAAQVQGKLGATHAIAFDISAACSGFVYALSMAEKMIRCGSTKGLVIGGETLSKLIDWSDRTTAVLFGDGAGGILLEANPQKKLLKEKLAADGTRSSSLTAGYQQNKNPFYSEDSEGSYYLQMTGRDIFDFAVRDVANNIQEVMKDKPVDYLLLHQANLRIIEKIARKVKMPQEKFLTNMDKYGNTSAASIPILLDEAVSSGKITLGKQQKVIFTGYGGGLTWGSILMEL
Complex: COA_C_3(1HND) / Model_7(1HND/A) = [8.5] Download1509.0521.00MEQFGMITATASVLPEKIITNNDLSKMMDTSDEWISSRTGIRERRCVTNQETSDLCILVAEKLIKQKNLNPKDLDFILVATMSPDYTTPSVAAQVQGKLGATHAIAFDISAACSGFVYALSMAEKMIRCGSTKGLVIGGETLSKLIDWSDRTTAVLFGDGAGGILLEANPQKKLLKEKLAADGTRSSSLTAGYQQNKNPFYSEDSEGSYYLQMTGRDIFDFAVRDVANNIQEVMKDKPVDYLLLHQANLRIIEKIARKVKMPQEKFLTNMDKYGNTSAASIPILLDEAVSSGKITLGKQQKVIFTGYGGGLTWGSILMEL
Complex: ACO_A_5(3IL4) / Model_2(3IL4/A) = [7.1] Download1542.4914.65MEQFGMITATASVLPEKIITNNDLSKMMDTSDEWISSRTGIRERRCVTNQETSDLCILVAEKLIKQKNLNPKDLDFILVATMSPDYTTPSVAAQVQGKLGATHAIAFDISAACSGFVYALSMAEKMIRCGSTKGLVIGGETLSKLIDWSDRTTAVLFGDGAGGILLEANPQKKLLKEKLAADGTRSSSLTAGYQQNKNPFYSEDSEGSYYLQMTGRDIFDFAVRDVANNIQEVMKDKPVDYLLLHQANLRIIEKIARKVKMPQEKFLTNMDKYGNTSAASIPILLDEAVSSGKITLGKQQKVIFTGYGGGLTWGSILMEL
Complex: 4VK_A_4(5BNM) / Model_13(5BNM/A) = [6.6] Download956.2520.73MEQFGMITATASVLPEKIITNNDLSKMMDTSDEWISSRTGIRERRCVTNQETSDLCILVAEKLIKQKNLNPKDLDFILVATMSPDYTTPSVAAQVQGKLGATHAIAFDISAACSGFVYALSMAEKMIRCGSTKGLVIGGETLSKLIDWSDRTTAVLFGDGAGGILLEANPQKKLLKEKLAADGTRSSSLTAGYQQNKNPFYSEDSEGSYYLQMTGRDIFDFAVRDVANNIQEVMKDKPVDYLLLHQANLRIIEKIARKVKMPQEKFLTNMDKYGNTSAASIPILLDEAVSSGKITLGKQQKVIFTGYGGGLTWGSILMEL
Consensus
[pKd Mean = 8.30]		-1429
(s=434)		20
(s=3)		MEQFGMITATASVLPEKIITNNDLSKMMDTSDEWISSRTGIRERRCVTNQETSDLCILVAEKLIKQKNLNPKDLDFILVATMSPDYTTPSVAAQVQGKLGATHAIAFDISAACSGFVYALSMAEKMIRCGSTKGLVIGGETLSKLIDWSDRTTAVLFGDGAGGILLEANPQKKLLKEKLAADGTRSSSLTAGYQQNKNPFYSEDSEGSYYLQMTGRDIFDFAVRDVANNIQEVMKDKPVDYLLLHQANLRIIEKIARKVKMPQEKFLTNMDKYGNTSAASIPILLDEAVSSGKITLGKQQKVIFTGYGGGLTWGSILMEL



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]
ASN21ND2191[N],
LEU24CD2292[N],
LEU24CG292[N],
LEU24CD1393[N],
MET28CE1196[C], 5[N],
MET28CG1799[C], 8[N],
MET28SD24910[N], 14[C],
ASP29OD11196[N], 5[C],
ASP29CG17910[C], 7[N],
ASP29OD21195[C], 6[N],
THR30CG233913[N], 20[C],
THR30OG144916[N], 28[C],
SER31OG24914[C], 10[N],
TRP34CD2116927[O], 4[P], 18[N], 67[C],
TRP34CG90954[C], 18[O], 1[P], 17[N],
TRP34CZ313494[P], 26[O], 19[N], 83[C], 1[S], 1[B],
TRP34CZ2155941[O], 9[P], 19[N], 1[S], 85[C],
TRP34NE1126967[C], 18[N], 7[P], 34[O],
TRP34CE3107917[O], 3[P], 18[N], 69[C],
TRP34CD197917[N], 4[P], 24[O], 52[C],
TRP34CE2137934[O], 6[P], 19[N], 78[C],
ILE35CG133913[N], 20[C],
ILE35CG216910[C], 6[N],
ILE35CD126915[C], 11[N],
SER37OG292[O],
ARG38CD125913[N], 5[P], 32[O], 2[S], 72[C],
ARG38CZ90950[C], 1[S], 7[N], 27[O], 4[P],
ARG38NE107930[O], 4[P], 8[N], 1[S], 63[C],
ARG38CG14992[S], 90[C], 22[N], 30[O], 4[P],
THR39OG151935[C], 1[S], 1[B], 9[O], 5[N],
THR39CG212692[S], 81[C], 26[O], 1[P], 15[N],
ILE41CD126918[C], 6[O], 1[N],
ILE41CG1392[C], 1[O],
MET82CE896[C], 2[O],
MET82CG891[O], 7[C],
MET82SD493[C], 1[O],
SER83OG292[C],
CYS113SG6793[N], 10[O], 3[S], 51[C],
SER114OG1792[S], 12[C], 3[O],
GLU140CD797[C],
GLU140CG595[C],
GLU140OE1797[C],
GLU140OE2797[C],
LEU142CD21091[O], 9[C],
LEU142CG1494[O], 10[C],
LEU142CD12897[O], 19[C], 2[S],
LEU145CD1696[C],
LEU145CD2494[C],
LEU145CG595[C],
ILE146CG2292[C],
ILE146CG1393[C],
ILE146CD1292[C],
ASP150OD11592[O], 7[N], 6[C],
ASP150CG591[C], 3[N], 1[O],
ASP150OD2391[O], 1[N], 1[C],
ARG151CD68917[N], 10[O], 41[C],
ARG151NE79945[C], 15[O], 2[P], 17[N],
ARG151CZ87917[N], 2[P], 18[O], 50[C],
ARG151CG65917[N], 9[O], 39[C],
THR152OG186952[C], 18[O], 1[P], 15[N],
THR152CG2136918[N], 3[P], 28[O], 2[S], 84[C],
THR153CG21198[C], 2[O], 1[N],
THR153OG1292[C],
VAL155CG165942[C], 1[S], 5[O], 17[N],
VAL155CG26394[O], 18[N], 1[B], 40[C],
LEU156CG150922[O], 20[N], 3[S], 104[C],
LEU156CD21519105[C], 3[S], 23[O], 19[N],
LEU156CD116294[S], 111[C], 1[F], 27[O], 18[N],
PHE157CD155911[O], 2[N], 3[S], 39[C],
PHE157CE28194[N], 12[O], 3[S], 62[C],
PHE157CE188912[O], 5[N], 3[S], 68[C],
PHE157CG4993[S], 34[C], 11[O], 1[N],
PHE157CZ10296[N], 13[O], 80[C], 3[S],
PHE157CD255910[O], 2[N], 3[S], 40[C],
ASP159OD1191[C],
LEU189CG8493[N], 12[O], 65[C], 3[S],
LEU189CD29391[F], 71[C], 3[S], 4[N], 14[O],
LEU189CD189913[O], 3[N], 3[S], 69[C],
LEU211CD120914[C], 6[O],
LEU211CD222918[C], 4[O],
LEU211CG896[C], 2[O],
MET213CG13891[F], 3[S], 99[C], 11[N], 23[O],
MET213SD15593[S], 109[C], 1[F], 25[O], 14[N],
MET213CE16793[S], 117[C], 1[F], 29[O], 15[N],
THR214CG2393[O],
ARG216NE72934[C], 1[N], 7[P], 30[O],
ARG216CG113957[C], 2[S], 38[O], 7[P], 9[N],
ARG216CZ61926[C], 7[P], 26[O], 2[N],
ARG216CD7697[P], 33[O], 2[N], 34[C],
ASP217OD1191[O],
ILE218CG112591[F], 3[S], 87[C], 12[N], 20[O],
ILE218CG212591[F], 3[S], 87[C], 11[N], 21[O],
ILE218CD111691[F], 82[C], 4[S], 8[N], 19[O],
PHE219CE2105911[N], 2[P], 23[O], 1[F], 2[S], 65[C],
PHE219CD112791[F], 3[S], 81[C], 13[N], 26[O], 1[P],
PHE219CD213492[P], 28[O], 13[N], 2[S], 86[C], 1[F],
PHE219CG14391[F], 2[S], 97[C], 13[N], 26[O], 2[P],
PHE219CE1106911[N], 1[P], 21[O], 1[F], 2[S], 68[C],
PHE219CZ9891[F], 2[S], 60[C], 12[N], 1[P], 21[O],
ASP220OD2792[O], 5[C],
ASP220OD1694[C], 2[O],
ASP220CG494[C],
PHE221CD11291[O], 1[N], 10[C],
PHE221CD211911[C],
PHE221CG1091[O], 9[C],
PHE221CE210910[C],
PHE221CE11098[C], 1[O], 1[N],
PHE221CZ999[C],
VAL223CG21193[O], 1[F], 7[C],
VAL226CG216914[C], 1[F], 1[O],
HIS245NE28594[N], 12[O], 1[F], 3[S], 63[C],
HIS245CG6791[F], 3[S], 50[C], 3[N], 10[O],
HIS245CE17393[S], 55[C], 11[O], 3[N],
HIS245ND161910[O], 2[N], 46[C], 3[S],
HIS245CD28291[F], 60[C], 3[S], 4[N], 12[O],
ASN248ND21619107[C], 3[S], 1[F], 2[P], 33[O], 13[N],
ASN248CG15893[S], 106[C], 1[F], 2[P], 30[O], 13[N],
ASN248OD1142913[N], 1[P], 27[O], 1[F], 3[S], 95[C],
ARG250NE86922[O], 3[P], 6[N], 2[S], 52[C],
ARG250CZ97928[O], 4[P], 8[N], 2[S], 54[C],
ARG250CG4991[S], 27[C], 5[N], 14[O], 2[P],
ARG250CD7891[S], 46[C], 6[N], 22[O], 2[P],
ILE251CG113191[F], 2[S], 94[C], 14[N], 18[O],
ILE251CD115495[S], 107[C], 1[F], 24[O], 14[N],
ILE251CG27296[N], 8[O], 1[F], 54[C], 1[S],
LYS254CE191[C],
LYS254NZ393[C],
ILE255CG1191[C],
ILE255CD1292[C],
MET270SD1196[C], 5[O],
MET270CE592[O], 3[C],
ASN275ND211698[N], 15[O], 1[F], 87[C], 3[S],
ASN275OD17893[S], 60[C], 3[N], 12[O],
ASN275CG9295[N], 13[O], 3[S], 69[C],
SER277OG3397[O], 24[C], 2[S],
SER280OG1092[C], 2[S], 6[O],
TYR307CG72911[O], 3[N], 54[C], 3[S], 1[F],
TYR307CD171911[O], 4[N], 2[S], 52[C], 1[F],
TYR307CE28191[F], 3[S], 59[C], 4[N], 14[O],
TYR307CD27591[F], 2[S], 57[C], 3[N], 12[O],
TYR307CE17296[N], 11[O], 1[F], 51[C], 2[S],
TYR307CZ79911[O], 5[N], 59[C], 2[S], 1[F],
LEU311CG891[S], 6[C], 1[O],
LEU311CD23091[N], 2[O], 1[F], 26[C],
LEU311CD11097[C], 1[S], 1[N], 1[O],
THR312OG1691[O], 1[S], 4[C],
Total = 146



Download csv file of statistical distribution of contacts