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 :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: NAD_A_2(5TT5) / Model_2(5TT5/A) = [11.5] Download1239.6724.56MAITSVIEQMRQLIQLIAKHNHAYYVMDQPTISDSEYDHLFHQLKALEEQYPEFVQADSPTTKVGGQALSKFESVTHVVPMLSLGNVFNQEDLFAFARRVEERLPNQKVQYEVELKLDGLAISLWYENGVLVRGVTRGDGETGEDITQNVKTIRNLPKVLHSEKYEIPRLLEVRGEVLMPKSGFEKLNADQEAKGEKTFANPRNAAAGSLRQLDPNIAAARPLAFYAYGIAQCEPNHGLTTMHDSLQWLTELGFQIAERQYLCNSIQEVQQRYEQIQQERPNLQVEIDGMVVKVDDLKQQQQLGFLSREPRWATAYKFPAQAALTTVEQIDWQVGRTGTLTPVARLNPVFVGGVTVSNVTLHNIGEIHRLDVRIGDTVSVYRTGDVIPKVEKVWPEFRPAEAEVVHLPESCPVCASPVVMPEGEALARCSGGLYCAAQRIEAIRHFVSRKAMDIEGLGDRWVESLLRLDLLKDVADIYHLHEHRETLLGIEKMGEKSVQNLIDAIEASKKTTLARFIYALGIRGVGETTARMLANTFQTLEALKAANVEALKKTPDVGDITAEWIADFFLAPHNIEVLDRLIAAGIHWDAPTAPTRQPLNGESWVLTGTLEQMTRDQATQMLQALGARVSGSVSSKTKCVVAGEKAGSKLEKAAKLGIPVMNETDFLSLMAGYGQTLS
Complex: 3B9_A_5(3BAC) / Model_41(3BAC/A) = [8.5] Download1607.6145.73MAITSVIEQMRQLIQLIAKHNHAYYVMDQPTISDSEYDHLFHQLKALEEQYPEFVQADSPTTKVGGQALSKFESVTHVVPMLSLGNVFNQEDLFAFARRVEERLPNQKVQYEVELKLDGLAISLWYENGVLVRGVTRGDGETGEDITQNVKTIRNLPKVLHSEKYEIPRLLEVRGEVLMPKSGFEKLNADQEAKGEKTFANPRNAAAGSLRQLDPNIAAARPLAFYAYGIAQCEPNHGLTTMHDSLQWLTELGFQIAERQYLCNSIQEVQQRYEQIQQERPNLQVEIDGMVVKVDDLKQQQQLGFLSREPRWATAYKFPAQAALTTVEQIDWQVGRTGTLTPVARLNPVFVGGVTVSNVTLHNIGEIHRLDVRIGDTVSVYRTGDVIPKVEKVWPEFRPAEAEVVHLPESCPVCASPVVMPEGEALARCSGGLYCAAQRIEAIRHFVSRKAMDIEGLGDRWVESLLRLDLLKDVADIYHLHEHRETLLGIEKMGEKSVQNLIDAIEASKKTTLARFIYALGIRGVGETTARMLANTFQTLEALKAANVEALKKTPDVGDITAEWIADFFLAPHNIEVLDRLIAAGIHWDAPTAPTRQPLNGESWVLTGTLEQMTRDQATQMLQALGARVSGSVSSKTKCVVAGEKAGSKLEKAAKLGIPVMNETDFLSLMAGYGQTLS
Complex: 3BD_A_7(3BAB) / Model_23(3BAB/A) = [8.2] Download1507.1335.40MAITSVIEQMRQLIQLIAKHNHAYYVMDQPTISDSEYDHLFHQLKALEEQYPEFVQADSPTTKVGGQALSKFESVTHVVPMLSLGNVFNQEDLFAFARRVEERLPNQKVQYEVELKLDGLAISLWYENGVLVRGVTRGDGETGEDITQNVKTIRNLPKVLHSEKYEIPRLLEVRGEVLMPKSGFEKLNADQEAKGEKTFANPRNAAAGSLRQLDPNIAAARPLAFYAYGIAQCEPNHGLTTMHDSLQWLTELGFQIAERQYLCNSIQEVQQRYEQIQQERPNLQVEIDGMVVKVDDLKQQQQLGFLSREPRWATAYKFPAQAALTTVEQIDWQVGRTGTLTPVARLNPVFVGGVTVSNVTLHNIGEIHRLDVRIGDTVSVYRTGDVIPKVEKVWPEFRPAEAEVVHLPESCPVCASPVVMPEGEALARCSGGLYCAAQRIEAIRHFVSRKAMDIEGLGDRWVESLLRLDLLKDVADIYHLHEHRETLLGIEKMGEKSVQNLIDAIEASKKTTLARFIYALGIRGVGETTARMLANTFQTLEALKAANVEALKKTPDVGDITAEWIADFFLAPHNIEVLDRLIAAGIHWDAPTAPTRQPLNGESWVLTGTLEQMTRDQATQMLQALGARVSGSVSSKTKCVVAGEKAGSKLEKAAKLGIPVMNETDFLSLMAGYGQTLS
Complex: 3BA_A_7(3BAA) / Model_20(3BAA/A) = [7.9] Download927.0737.31MAITSVIEQMRQLIQLIAKHNHAYYVMDQPTISDSEYDHLFHQLKALEEQYPEFVQADSPTTKVGGQALSKFESVTHVVPMLSLGNVFNQEDLFAFARRVEERLPNQKVQYEVELKLDGLAISLWYENGVLVRGVTRGDGETGEDITQNVKTIRNLPKVLHSEKYEIPRLLEVRGEVLMPKSGFEKLNADQEAKGEKTFANPRNAAAGSLRQLDPNIAAARPLAFYAYGIAQCEPNHGLTTMHDSLQWLTELGFQIAERQYLCNSIQEVQQRYEQIQQERPNLQVEIDGMVVKVDDLKQQQQLGFLSREPRWATAYKFPAQAALTTVEQIDWQVGRTGTLTPVARLNPVFVGGVTVSNVTLHNIGEIHRLDVRIGDTVSVYRTGDVIPKVEKVWPEFRPAEAEVVHLPESCPVCASPVVMPEGEALARCSGGLYCAAQRIEAIRHFVSRKAMDIEGLGDRWVESLLRLDLLKDVADIYHLHEHRETLLGIEKMGEKSVQNLIDAIEASKKTTLARFIYALGIRGVGETTARMLANTFQTLEALKAANVEALKKTPDVGDITAEWIADFFLAPHNIEVLDRLIAAGIHWDAPTAPTRQPLNGESWVLTGTLEQMTRDQATQMLQALGARVSGSVSSKTKCVVAGEKAGSKLEKAAKLGIPVMNETDFLSLMAGYGQTLS
Complex: 0OV_A_5(4EFE) / Model_28(4EFE/A) = [7.0] Download924.8038.88MAITSVIEQMRQLIQLIAKHNHAYYVMDQPTISDSEYDHLFHQLKALEEQYPEFVQADSPTTKVGGQALSKFESVTHVVPMLSLGNVFNQEDLFAFARRVEERLPNQKVQYEVELKLDGLAISLWYENGVLVRGVTRGDGETGEDITQNVKTIRNLPKVLHSEKYEIPRLLEVRGEVLMPKSGFEKLNADQEAKGEKTFANPRNAAAGSLRQLDPNIAAARPLAFYAYGIAQCEPNHGLTTMHDSLQWLTELGFQIAERQYLCNSIQEVQQRYEQIQQERPNLQVEIDGMVVKVDDLKQQQQLGFLSREPRWATAYKFPAQAALTTVEQIDWQVGRTGTLTPVARLNPVFVGGVTVSNVTLHNIGEIHRLDVRIGDTVSVYRTGDVIPKVEKVWPEFRPAEAEVVHLPESCPVCASPVVMPEGEALARCSGGLYCAAQRIEAIRHFVSRKAMDIEGLGDRWVESLLRLDLLKDVADIYHLHEHRETLLGIEKMGEKSVQNLIDAIEASKKTTLARFIYALGIRGVGETTARMLANTFQTLEALKAANVEALKKTPDVGDITAEWIADFFLAPHNIEVLDRLIAAGIHWDAPTAPTRQPLNGESWVLTGTLEQMTRDQATQMLQALGARVSGSVSSKTKCVVAGEKAGSKLEKAAKLGIPVMNETDFLSLMAGYGQTLS
Consensus
[pKd Mean = 8.62]		-1241
(s=284)		36
(s=6)		MAITSVIEQMRQLIQLIAKHNHAYYVMDQPTISDSEYDHLFHQLKALEEQYPEFVQADSPTTKVGGQALSKFESVTHVVPMLSLGNVFNQEDLFAFARRVEERLPNQKVQYEVELKLDGLAISLWYENGVLVRGVTRGDGETGEDITQNVKTIRNLPKVLHSEKYEIPRLLEVRGEVLMPKSGFEKLNADQEAKGEKTFANPRNAAAGSLRQLDPNIAAARPLAFYAYGIAQCEPNHGLTTMHDSLQWLTELGFQIAERQYLCNSIQEVQQRYEQIQQERPNLQVEIDGMVVKVDDLKQQQQLGFLSREPRWATAYKFPAQAALTTVEQIDWQVGRTGTLTPVARLNPVFVGGVTVSNVTLHNIGEIHRLDVRIGDTVSVYRTGDVIPKVEKVWPEFRPAEAEVVHLPESCPVCASPVVMPEGEALARCSGGLYCAAQRIEAIRHFVSRKAMDIEGLGDRWVESLLRLDLLKDVADIYHLHEHRETLLGIEKMGEKSVQNLIDAIEASKKTTLARFIYALGIRGVGETTARMLANTFQTLEALKAANVEALKKTPDVGDITAEWIADFFLAPHNIEVLDRLIAAGIHWDAPTAPTRQPLNGESWVLTGTLEQMTRDQATQMLQALGARVSGSVSSKTKCVVAGEKAGSKLEKAAKLGIPVMNETDFLSLMAGYGQTLS



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]
ILE17CG24194[C],
HIS20CG8191[N], 6[C], 1[O],
HIS20ND17191[O], 5[C], 1[N],
HIS20NE25191[O], 3[C], 1[N],
HIS20CD26191[O], 4[C], 1[N],
HIS20CE15191[O], 3[C], 1[N],
ASN21ND28191[O], 6[C], 1[N],
ASN21CG13199[C], 3[O], 1[N],
ASN21OD120192[N], 1[P], 11[C], 6[O],
TYR24CD119192[N], 11[C], 6[O],
TYR24CE121197[O], 11[C], 2[N], 1[P],
TYR24CG20192[N], 1[P], 11[C], 6[O],
TYR24CD223192[N], 1[P], 11[C], 9[O],
TYR24CE2251911[C], 10[O], 2[P], 2[N],
TYR24CZ251911[C], 10[O], 2[P], 2[N],
TYR25CZ271913[C], 11[O], 2[P], 1[N],
TYR25CD1191911[C], 6[O], 1[P], 1[N],
TYR25CD218197[O], 9[C], 1[N], 1[P],
TYR25CG15195[O], 8[C], 1[N], 1[P],
TYR25CE1231911[C], 9[O], 2[P], 1[N],
TYR25CE2261910[O], 13[C], 1[N], 2[P],
PRO30CD6194[C], 1[O], 1[N],
PRO30CG10192[N], 1[O], 7[C],
THR31OG13191[N], 1[C], 1[O],
THR31CG21191[O],
ILE32CG110192[N], 2[O], 6[C],
ILE32CG24191[N], 1[O], 2[C],
ILE32CD110192[O], 6[C], 2[N],
SER33OG4192[O], 1[C], 1[N],
ASP34CG18192[N], 5[O], 11[C],
ASP34OD217192[N], 11[C], 4[O],
ASP34OD1191911[C], 6[O], 2[N],
SER35OG1191[O],
GLU36CG3191[C], 1[O], 1[N],
TYR37CG18192[N], 11[C], 5[O],
TYR37CD222192[N], 1[P], 11[C], 8[O],
TYR37CD118192[N], 5[O], 11[C],
TYR37CZ22192[N], 1[P], 11[C], 8[O],
TYR37CE117192[N], 11[C], 4[O],
TYR37CE224192[P], 2[N], 9[O], 11[C],
ASP38OD215195[O], 8[C], 1[N], 1[P],
ASP38CG18192[N], 1[P], 9[C], 6[O],
ASP38OD1221911[C], 7[O], 2[P], 2[N],
LEU40CD11191[O],
PHE41CD11191[C],
PHE41CZ1191[C],
PHE41CD21191[C],
PHE41CE11191[C],
PHE41CE21191[C],
PHE41CG1191[C],
VAL64CG23191[P], 2[O],
VAL64CG18192[C], 5[O], 1[P],
VAL79CG1161913[C], 2[O], 1[N],
VAL79CG211191[O], 10[C],
PRO80CD15192[O], 13[C],
PRO80CG16192[O], 13[C], 1[N],
MET81SD38196[O], 25[C], 7[N],
MET81CE1051917[N], 1[F], 1[S], 74[C], 11[O],
MET81CG70191[F], 12[N], 52[C], 5[O],
LEU82CD263193[N], 4[F], 53[C], 3[O],
LEU82CD196199[N], 4[F], 6[O], 76[C],
LEU82CG1131911[N], 4[F], 7[O], 90[C],
SER83OG1261916[N], 3[P], 2[F], 26[O], 1[S], 77[C],
LEU84CD1378194[S], 230[C], 42[O], 4[F], 3[P], 94[N],
LEU84CD233919222[C], 4[S], 29[O], 77[N], 2[P], 4[F],
LEU84CG3701991[N], 3[P], 4[F], 4[S], 37[O], 230[C],
ASN86OD110191[P], 5[O], 4[C],
ASN86ND223193[P], 7[C], 13[O],
ASN86CG15195[C], 8[O], 2[P],
PHE88CE13192[O], 1[C],
PHE88CZ2191[O], 1[C],
GLU112CD1191[O],
GLU112OE26195[N], 1[O],
GLU112CG3191[O], 2[N],
GLU112OE15191[O], 4[N],
GLU114OE1210192[F], 66[N], 17[O], 3[S], 122[C],
GLU114CD205193[S], 17[O], 121[C], 64[N],
GLU114CG162193[S], 17[O], 82[C], 60[N],
GLU114OE22381974[N], 143[C], 3[S], 18[O],
LEU115CD11191[N],
LEU115CG26198[O], 3[C], 15[N],
LEU115CD22192[N],
LYS116CG2781982[N], 2[P], 35[O], 3[S], 155[C],
LYS116CD2681930[O], 3[S], 154[C], 78[N], 2[P],
LYS116CE2991982[N], 3[P], 42[O], 3[S], 168[C],
LYS116NZ270193[S], 164[C], 36[O], 3[P], 63[N],
LEU117CG1421910[O], 75[C], 57[N],
LEU117CD2107199[O], 54[C], 44[N],
LEU117CD1118199[O], 60[C], 49[N],
ASP118OD122198[O], 7[C], 6[N], 1[P],
ASP118OD218197[N], 6[C], 5[O],
ASP118CG21194[O], 8[C], 9[N],
LEU120CD21191[C],
LEU120CG6192[O], 3[C], 1[N],
LEU120CD16191[N], 4[C], 1[O],
ILE122CG12191[N], 1[C],
ILE122CG21191[O],
SER123OG3191[O], 1[C], 1[N],
ARG137CD1261984[C], 1[S], 20[O], 1[F], 1[P], 18[N],
ARG137NE133191[F], 2[P], 17[N], 1[S], 87[C], 24[O],
ARG137CZ1311921[N], 2[P], 2[F], 79[C], 1[S], 25[O],
ARG137CG73191[P], 13[N], 1[S], 11[O], 46[C],
ARG174CZ381926[C], 5[O], 6[N], 1[F],
ARG174CG51196[O], 36[C], 8[N], 1[F],
ARG174NE34195[N], 1[F], 25[C], 3[O],
ARG174CD72197[N], 2[F], 58[C], 5[O],
GLU176CD2871986[N], 2[P], 166[C], 3[S], 29[O],
GLU176OE2293193[P], 84[N], 3[S], 167[C], 35[O],
GLU176OE1276192[P], 75[N], 4[S], 32[O], 162[C],
GLU176CG2401975[N], 2[S], 139[C], 24[O],
LEU178CD226198[O], 8[C], 10[N],
ASN201ND23192[C], 1[N],
ASN201OD11191[N],
ASN201CG1191[N],
ARG203CG11194[O], 5[C], 2[N],
ARG203CD14193[N], 7[C], 4[O],
ARG203CZ14192[N], 4[O], 8[C],
ARG203NE17199[C], 6[O], 1[P], 1[N],
ASN204ND27192[N], 1[O], 4[C],
ASN204OD16192[N], 1[O], 3[C],
ASN204CG4193[C], 1[N],
TYR226CZ4191[O], 2[C], 1[N],
TYR226CG24197[C], 9[O], 8[N],
TYR226CD212194[C], 4[O], 4[N],
TYR226CE13191[N], 2[O],
TYR226CD114194[N], 2[C], 8[O],
TYR226CE27193[N], 1[O], 3[C],
TYR228CD13411994[N], 3[F], 4[S], 208[C], 31[O],
TYR228CE13581995[N], 3[F], 4[S], 221[C], 34[O],
TYR228CG348193[F], 94[N], 32[O], 4[S], 214[C],
TYR228CE236819231[C], 4[S], 34[O], 95[N], 3[F],
TYR228CD2356191[F], 94[N], 224[C], 4[S], 32[O],
TYR228CZ36919231[C], 4[S], 34[O], 96[N], 3[F],
MET242SD52197[O], 35[C], 2[F], 8[N],
MET242CG13191[N], 2[F], 10[C],
MET242CE141193[F], 38[N], 87[C], 3[S], 10[O],
LEU246CD130195[C], 3[O], 22[N],
LEU246CD236198[C], 3[O], 25[N],
LEU246CG12197[N], 2[C], 3[O],
ILE256CG21191[N],
GLU258OE28194[N], 4[C],
GLU258OE14192[N], 2[C],
GLU258CD5192[N], 3[C],
GLU258CG6193[C], 3[N],
GLN260OE110197[N], 2[C], 1[O],
GLN260NE236193[O], 15[C], 18[N],
GLN260CG12193[C], 9[N],
GLN260CD211914[N], 6[C], 1[O],
ILE287CG2331914[N], 10[C], 9[O],
ILE287CD15193[C], 2[N],
ILE287CG12192[N],
ASP288OD2791920[N], 1[P], 44[C], 14[O],
ASP288OD1711917[O], 36[C], 16[N], 2[P],
ASP288CG651918[N], 1[P], 28[C], 18[O],
MET290SD2192[N],
MET290CE1191[N],
MET290CG4194[N],
VAL291CG13361927[O], 4[S], 212[C], 89[N], 3[F],
VAL291CG232219194[C], 4[S], 31[O], 1[F], 1[P], 90[N],
LYS293NZ320193[S], 202[C], 23[O], 3[F], 88[N],
LYS293CD240193[S], 162[C], 11[O], 3[F], 61[N],
LYS293CE3031982[N], 3[F], 3[S], 193[C], 21[O],
LYS293CG2201961[N], 3[F], 3[S], 11[O], 142[C],
LEU297CD11191[C],
GLN300CG2192[C],
GLN300NE2241922[C], 2[F],
GLN300OE129193[F], 1[N], 1[O], 24[C],
GLN300CD201918[C], 2[F],
PHE305CE256191[N], 4[F], 3[O], 48[C],
PHE305CD243192[O], 37[C], 3[F], 1[N],
PHE305CG23191[O], 21[C], 1[F],
PHE305CD1191917[C], 1[O], 1[F],
PHE305CZ46193[O], 39[C], 3[F], 1[N],
PHE305CE124191[F], 2[O], 21[C],
ARG308CD5193[O], 1[C], 1[P],
ARG308CG4193[O], 1[P],
ARG308CZ13197[O], 4[C], 2[P],
ARG308NE11192[P], 6[O], 3[C],
GLU309CG7195[C], 2[F],
GLU309OE11191[O],
PRO310CD851912[N], 4[F], 8[O], 59[C], 1[S],
PRO310CG86194[F], 12[N], 8[O], 60[C], 1[S],
ARG311NE1191[C],
ARG311CZ2192[C],
TRP312CE356196[O], 41[C], 1[S], 4[N], 4[F],
TRP312CD1181914[C], 4[F],
TRP312NE132191[O], 27[C], 4[F],
TRP312CD245195[O], 36[C], 4[F],
TRP312CZ3891955[C], 8[O], 3[S], 19[N], 4[F],
TRP312CG22191[O], 18[C], 3[F],
TRP312CZ261194[F], 6[N], 6[O], 1[S], 44[C],
TRP312CE2491940[C], 5[O], 4[F],
LYS317NZ381914[C], 17[O], 3[P], 4[N],
LYS317CE25193[P], 8[C], 14[O],
LYS317CG9196[O], 1[C], 2[P],
LYS317CD15192[P], 9[O], 4[C],
LEU324CD11191[N],
Total = 197



Download csv file of statistical distribution of contacts