Binding Site Information :
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Information extracted from the bests complexes created by comparative docking.



Prediction Binding Site :


Binding Site Prediction
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Binding Site Number :C8_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 C8_S1
Complex: NAP_A_2(5EJH) / Model_46(5EJH/A) = [8.0] Download1986.3315.93MKVAIVHNKEAKTIEVTERLNALLEQAGIQRDDHEPELVISVGGDGTLLSAFHHYSHCLNDVRFLGVHTGHLGFYTDWRDYELEELVDSLRTNREQSVSYPLLDVRISYLDETPDQHFLALNESTIKRANRTMVADVYIKNELFESFRGDGLTISTPTGSTAYNKSVGGAVIHPSINAFQLAEIASLNNRVFRTLGSPIVIAHDEWLEIKLENTEDYLVTVDQLNVAKANIRSIYYRIAEERIHFASYRHMHFWHRVKDAFISED
Complex: ZNB_A_3(3V8P) / Model_18(3V8P/A) = [7.9] Download1413.6519.46MKVAIVHNKEAKTIEVTERLNALLEQAGIQRDDHEPELVISVGGDGTLLSAFHHYSHCLNDVRFLGVHTGHLGFYTDWRDYELEELVDSLRTNREQSVSYPLLDVRISYLDETPDQHFLALNESTIKRANRTMVADVYIKNELFESFRGDGLTISTPTGSTAYNKSVGGAVIHPSINAFQLAEIASLNNRVFRTLGSPIVIAHDEWLEIKLENTEDYLVTVDQLNVAKANIRSIYYRIAEERIHFASYRHMHFWHRVKDAFISED
Complex: DTA_A_2(2I2C) / Model_9(2I2C/A) = [7.8] Download1232.5123.05MKVAIVHNKEAKTIEVTERLNALLEQAGIQRDDHEPELVISVGGDGTLLSAFHHYSHCLNDVRFLGVHTGHLGFYTDWRDYELEELVDSLRTNREQSVSYPLLDVRISYLDETPDQHFLALNESTIKRANRTMVADVYIKNELFESFRGDGLTISTPTGSTAYNKSVGGAVIHPSINAFQLAEIASLNNRVFRTLGSPIVIAHDEWLEIKLENTEDYLVTVDQLNVAKANIRSIYYRIAEERIHFASYRHMHFWHRVKDAFISED
Complex: A22_A_2(4DY6) / Model_11(4DY6/A) = [7.6] Download1749.9214.62MKVAIVHNKEAKTIEVTERLNALLEQAGIQRDDHEPELVISVGGDGTLLSAFHHYSHCLNDVRFLGVHTGHLGFYTDWRDYELEELVDSLRTNREQSVSYPLLDVRISYLDETPDQHFLALNESTIKRANRTMVADVYIKNELFESFRGDGLTISTPTGSTAYNKSVGGAVIHPSINAFQLAEIASLNNRVFRTLGSPIVIAHDEWLEIKLENTEDYLVTVDQLNVAKANIRSIYYRIAEERIHFASYRHMHFWHRVKDAFISED
Complex: NAD_A_2(2I29) / Model_6(2I29/A) = [7.2] Download1561.0124.10MKVAIVHNKEAKTIEVTERLNALLEQAGIQRDDHEPELVISVGGDGTLLSAFHHYSHCLNDVRFLGVHTGHLGFYTDWRDYELEELVDSLRTNREQSVSYPLLDVRISYLDETPDQHFLALNESTIKRANRTMVADVYIKNELFESFRGDGLTISTPTGSTAYNKSVGGAVIHPSINAFQLAEIASLNNRVFRTLGSPIVIAHDEWLEIKLENTEDYLVTVDQLNVAKANIRSIYYRIAEERIHFASYRHMHFWHRVKDAFISED
Consensus
[pKd Mean = 7.70]		-1588
(s=261)		19
(s=3)		MKVAIVHNKEAKTIEVTERLNALLEQAGIQRDDHEPELVISVGGDGTLLSAFHHYSHCLNDVRFLGVHTGHLGFYTDWRDYELEELVDSLRTNREQSVSYPLLDVRISYLDETPDQHFLALNESTIKRANRTMVADVYIKNELFESFRGDGLTISTPTGSTAYNKSVGGAVIHPSINAFQLAEIASLNNRVFRTLGSPIVIAHDEWLEIKLENTEDYLVTVDQLNVAKANIRSIYYRIAEERIHFASYRHMHFWHRVKDAFISED



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]
ASN8ND21221[O],
ASN8CG4223[O], 1[C],
ASN8OD110226[O], 3[C], 1[P],
ASP45CG231222[B], 3[S], 50[O], 63[N], 109[C], 4[P],
ASP45OD2227222[P], 3[S], 47[O], 111[C], 62[N], 2[B],
ASP45OD1184222[B], 2[P], 35[O], 2[S], 54[N], 89[C],
THR47CG23222[O], 1[C],
THR47OG117224[C], 11[O], 2[P],
LEU48CD214221[S], 11[N], 2[C],
LEU48CG2221[N], 1[S],
LEU48CD16222[C], 3[N], 1[O],
LEU49CD22912255[N], 139[C], 4[S], 83[O], 8[P], 2[B],
LEU49CD1325227[S], 86[O], 158[C], 65[N], 6[P], 2[B],
LEU49CG292225[P], 86[O], 4[S], 144[C], 51[N], 2[B],
SER50OG27224[P], 15[O], 4[N], 4[C],
HIS53CE11221[O],
HIS53NE2132213[O],
HIS68ND12222[O],
HIS68CG2222[O],
HIS68CE11221[O],
HIS68NE21221[O],
HIS68CD22222[O],
THR69OG11221[O],
HIS71CG28221[N], 10[C], 15[O], 2[P],
HIS71ND141222[P], 17[O], 16[C], 6[N],
HIS71CE148222[P], 15[O], 24[C], 7[N],
HIS71CD230222[P], 1[N], 12[C], 15[O],
HIS71NE242222[P], 19[C], 5[N], 16[O],
LEU72CD130226[O], 8[N], 16[C],
LEU72CG33226[O], 8[N], 19[C],
LEU72CD2292215[C], 9[N], 5[O],
PHE74CE2115229[O], 47[N], 59[C],
PHE74CZ812240[N], 41[C],
PHE74CD21332267[C], 51[N], 15[O],
PHE74CE1872239[N], 46[C], 2[O],
PHE74CG125228[O], 51[N], 66[C],
PHE74CD1109227[O], 50[N], 52[C],
TYR75CG1012248[N], 50[C], 1[S], 2[B],
TYR75CD1105222[B], 56[C], 42[N], 4[O], 1[S],
TYR75CD21092258[C], 40[N], 1[S], 10[O],
TYR75CZ112222[B], 9[O], 1[S], 50[C], 50[N],
TYR75CE1120222[B], 1[S], 15[O], 60[C], 42[N],
TYR75CE21262220[O], 1[S], 61[C], 44[N],
THR76CG26221[P], 1[N], 4[O],
THR76OG121222[P], 12[O], 5[C], 2[N],
TYR100CE21221[N],
LEU121CG292220[N], 8[C], 1[O],
LEU121CD1102210[N],
LEU121CD2212220[N], 1[C],
ASN122ND2453227[P], 96[O], 8[S], 109[N], 228[C], 4[B],
ASN122CG340222[B], 2[P], 75[O], 4[S], 91[N], 166[C],
ASN122OD12852267[O], 3[S], 58[N], 155[C], 2[B],
GLU123CG263225[S], 55[O], 48[N], 151[C], 3[B],
GLU123OE1359229[S], 68[O], 84[N], 190[C], 2[P], 5[B],
GLU123OE2423225[B], 1[P], 224[C], 111[N], 75[O], 6[S],
GLU123CD347224[B], 80[N], 196[C], 5[S], 61[O],
THR125OG160228[O], 5[S], 8[N], 35[C], 3[B],
THR125CG2174225[S], 39[O], 35[N], 91[C], 3[B],
LYS127CE51224[B], 16[N], 25[C], 6[O],
LYS127CD22223[N], 13[C], 6[O],
LYS127NZ103223[B], 3[S], 6[O], 31[N], 60[C],
LYS127CG3221[C], 2[O],
THR153OG19221[O], 2[N], 6[C],
THR153CG2372219[C], 18[O],
SER155OG292219[O], 10[N],
THR156OG113223[C], 10[N],
THR158OG1502230[N], 20[C],
THR158CG219229[C], 10[N],
SER160OG342220[N], 14[C],
THR161OG11192262[C], 51[N], 6[O],
THR161CG2702230[N], 40[C],
TYR163CD2404225[S], 64[O], 96[N], 235[C], 3[B],
TYR163CG4162263[O], 5[S], 101[N], 241[C], 3[B],
TYR163CD1396223[B], 5[S], 62[O], 97[N], 226[C],
TYR163CZ349223[B], 5[S], 44[O], 202[C], 93[N],
TYR163CE13542244[O], 5[S], 94[N], 205[C], 3[B],
TYR163CE23832263[O], 5[S], 217[C], 94[N], 3[B],
LYS165CE7227[C],
LYS165CG31221[O], 26[C], 4[N],
LYS165CD422218[C], 24[N],
SER166OG259221[S], 20[O], 90[N], 146[C],
VAL167CG1137222[O], 61[N], 74[C],
VAL167CG22221[O], 1[N],
ILE184CG21221[O],
ILE184CD16224[C], 1[N], 1[O],
LEU218CD21221[O],
THR220OG146224[B], 27[C], 5[S], 10[O],
THR220CG2168223[B], 5[S], 44[O], 99[C], 16[N],
ASP222OD2632226[O], 1[N], 36[C],
ASP222CG1242243[O], 1[S], 72[C], 6[N],
ASP222OD1146221[B], 47[O], 1[S], 79[C], 17[N],
GLN223NE22882251[N], 137[C], 7[S], 80[O], 9[P], 1[B],
GLN223OE1224228[P], 36[N], 110[C], 62[O], 6[S],
GLN223CG299228[P], 92[O], 8[S], 141[C], 43[N], 2[B],
GLN223CD263221[B], 8[P], 40[N], 125[C], 78[O], 8[S],
ASN225CG8226[O], 2[C],
ASN225ND2232211[C], 1[N], 7[O], 4[B],
ASN225OD11221[O],
PHE253CD11221[N],
PHE253CE1312220[N], 11[C],
PHE253CZ21222[C], 19[N],
ARG256CG4221[C], 3[N],
ARG256CD11227[N], 4[C],
VAL257CG210227[N], 3[C],
PHE261CD1302210[C], 20[N],
PHE261CG202210[N], 10[C],
PHE261CE2652223[N], 38[C], 4[O],
PHE261CD2302211[C], 19[N],
PHE261CE176221[O], 42[C], 33[N],
PHE261CZ102226[O], 39[N], 57[C],
Total = 110



Download csv file of statistical distribution of contacts