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 :C2_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 C2_S1
Complex: AP5_C_7(3KTA) / Model_83(3KTA/C) = [7.7] Download1404.4611.71MYLKEIEIQGFKSFADKTKVVFDQGVTAVVGPNGSGKSNITESLRWALGESSVKSLRGGKMPDVIFAGTESRKPLNYASVVVTLDNHDGFIKDAGQEIRVERHIYRSGDSEYKIDGKKVRLRDIHDLFLDTGLGRDSFSIISQGKVEEIFNSKPEERRAIFEEAAGVLKYKTRRKETESKLQQTQDNLDRLEDIIYELDNQIKPLEKQAENARKFLDLEGQRKVIYLDVLVAQIKENKAELESTEEELAQVQELLMSYYQKREKLEEENQTLKKQRQDLQAEMAKDQGSLMDLTSLISDLERKLALSKLESEQVALNQQEAQARLAALEDKRNSLSKEKYDKESSLALLEGNLVQNNQKLNRLEAELLAFSDDPDQMIELLRERFVALLQEEADVSNQLTRIENELENSRQLSQKQADQLEKLKEQLATAKEKASQQKDELETAKVQVQKLLADYQAIAKEQEEQKTSYQAQQSQLFDRLDSLKNKQARAQSLENILRNHSNFYAGVKSVLQEKDRLGGIIGAVSEHLTFDVYYQTALEIALGASSQHIIVEDEESATKAIDFLKRNRVGRATFLPLTTIKARTISSQNQDAIAVSPGFLGMADELVTFDTRLEAIFKNLLATTAIFDTVEHAREAARQVRYQVRMVTLDGTELRTGGSYAGGANRQNNSIFIKPELEQLQKEIAADEASLGSEEAALKTLQDQMAALTERLEAIKSQGEQARIQEQGLSLAYQQTSQQVEELETLWKLQEEEIDRLSEGDWQADKEKCQESLATIASEKQNLEAEIEEIKSNKNAIQERYQNLQEEVAQARLLKTELQGQKRYEVADIERLGKELDNLNIEQEEIQRMLQEKVDNLEKVDTELLSQQAEESKTQKTNLQQGLIRKQFELDDIEGQLDDIASHLDQARQQNEEWIRKQTRAEAKKEKVSERLRHLQNQLTDQYQISYTEALEKAHELENLNLAEQEVQDLEKAIRSLGPVNLEAIDQYEEVHNRLDFLNSQRDDILSAKNLLLETITEMNDEVKERFKSTFEAIRESFKVTFKQMFGGGQADLILTEGDLLTAGVEISVQPPGKKIQSLNLMSGGEKALSALALLFSIIRVKTIPFVILDEVEAALDEANVKRFGDYLNRFDKDSQFIVVTHRKGTMAAADSIYGVTMQESGVSKIVSVKLKDLESIEG
Complex: ATP_A_4(5H67) / Model_79(5H67/A) = [6.4] Download1473.507.35MYLKEIEIQGFKSFADKTKVVFDQGVTAVVGPNGSGKSNITESLRWALGESSVKSLRGGKMPDVIFAGTESRKPLNYASVVVTLDNHDGFIKDAGQEIRVERHIYRSGDSEYKIDGKKVRLRDIHDLFLDTGLGRDSFSIISQGKVEEIFNSKPEERRAIFEEAAGVLKYKTRRKETESKLQQTQDNLDRLEDIIYELDNQIKPLEKQAENARKFLDLEGQRKVIYLDVLVAQIKENKAELESTEEELAQVQELLMSYYQKREKLEEENQTLKKQRQDLQAEMAKDQGSLMDLTSLISDLERKLALSKLESEQVALNQQEAQARLAALEDKRNSLSKEKYDKESSLALLEGNLVQNNQKLNRLEAELLAFSDDPDQMIELLRERFVALLQEEADVSNQLTRIENELENSRQLSQKQADQLEKLKEQLATAKEKASQQKDELETAKVQVQKLLADYQAIAKEQEEQKTSYQAQQSQLFDRLDSLKNKQARAQSLENILRNHSNFYAGVKSVLQEKDRLGGIIGAVSEHLTFDVYYQTALEIALGASSQHIIVEDEESATKAIDFLKRNRVGRATFLPLTTIKARTISSQNQDAIAVSPGFLGMADELVTFDTRLEAIFKNLLATTAIFDTVEHAREAARQVRYQVRMVTLDGTELRTGGSYAGGANRQNNSIFIKPELEQLQKEIAADEASLGSEEAALKTLQDQMAALTERLEAIKSQGEQARIQEQGLSLAYQQTSQQVEELETLWKLQEEEIDRLSEGDWQADKEKCQESLATIASEKQNLEAEIEEIKSNKNAIQERYQNLQEEVAQARLLKTELQGQKRYEVADIERLGKELDNLNIEQEEIQRMLQEKVDNLEKVDTELLSQQAEESKTQKTNLQQGLIRKQFELDDIEGQLDDIASHLDQARQQNEEWIRKQTRAEAKKEKVSERLRHLQNQLTDQYQISYTEALEKAHELENLNLAEQEVQDLEKAIRSLGPVNLEAIDQYEEVHNRLDFLNSQRDDILSAKNLLLETITEMNDEVKERFKSTFEAIRESFKVTFKQMFGGGQADLILTEGDLLTAGVEISVQPPGKKIQSLNLMSGGEKALSALALLFSIIRVKTIPFVILDEVEAALDEANVKRFGDYLNRFDKDSQFIVVTHRKGTMAAADSIYGVTMQESGVSKIVSVKLKDLESIEG
Consensus
[pKd Mean = 7.05]		-1438
(s=34)		9
(s=2)		MYLKEIEIQGFKSFADKTKVVFDQGVTAVVGPNGSGKSNITESLRWALGESSVKSLRGGKMPDVIFAGTESRKPLNYASVVVTLDNHDGFIKDAGQEIRVERHIYRSGDSEYKIDGKKVRLRDIHDLFLDTGLGRDSFSIISQGKVEEIFNSKPEERRAIFEEAAGVLKYKTRRKETESKLQQTQDNLDRLEDIIYELDNQIKPLEKQAENARKFLDLEGQRKVIYLDVLVAQIKENKAELESTEEELAQVQELLMSYYQKREKLEEENQTLKKQRQDLQAEMAKDQGSLMDLTSLISDLERKLALSKLESEQVALNQQEAQARLAALEDKRNSLSKEKYDKESSLALLEGNLVQNNQKLNRLEAELLAFSDDPDQMIELLRERFVALLQEEADVSNQLTRIENELENSRQLSQKQADQLEKLKEQLATAKEKASQQKDELETAKVQVQKLLADYQAIAKEQEEQKTSYQAQQSQLFDRLDSLKNKQARAQSLENILRNHSNFYAGVKSVLQEKDRLGGIIGAVSEHLTFDVYYQTALEIALGASSQHIIVEDEESATKAIDFLKRNRVGRATFLPLTTIKARTISSQNQDAIAVSPGFLGMADELVTFDTRLEAIFKNLLATTAIFDTVEHAREAARQVRYQVRMVTLDGTELRTGGSYAGGANRQNNSIFIKPELEQLQKEIAADEASLGSEEAALKTLQDQMAALTERLEAIKSQGEQARIQEQGLSLAYQQTSQQVEELETLWKLQEEEIDRLSEGDWQADKEKCQESLATIASEKQNLEAEIEEIKSNKNAIQERYQNLQEEVAQARLLKTELQGQKRYEVADIERLGKELDNLNIEQEEIQRMLQEKVDNLEKVDTELLSQQAEESKTQKTNLQQGLIRKQFELDDIEGQLDDIASHLDQARQQNEEWIRKQTRAEAKKEKVSERLRHLQNQLTDQYQISYTEALEKAHELENLNLAEQEVQDLEKAIRSLGPVNLEAIDQYEEVHNRLDFLNSQRDDILSAKNLLLETITEMNDEVKERFKSTFEAIRESFKVTFKQMFGGGQADLILTEGDLLTAGVEISVQPPGKKIQSLNLMSGGEKALSALALLFSIIRVKTIPFVILDEVEAALDEANVKRFGDYLNRFDKDSQFIVVTHRKGTMAAADSIYGVTMQESGVSKIVSVKLKDLESIEG



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]
PHE11CZ121[N],
PHE11CG423[N], 1[C],
PHE11CE2422[C], 2[N],
PHE11CD2824[C], 4[N],
LYS12CG32217[C], 10[N], 1[P], 4[O],
LYS12NZ3026[O], 1[P], 6[N], 17[C],
LYS12CE3126[O], 1[P], 10[N], 14[C],
LYS12CD39220[C], 10[N], 1[P], 8[O],
SER13OG47220[C], 10[N], 14[O], 3[P],
PHE14CE2421[C], 3[O],
PHE14CE1121[O],
PHE14CG121[O],
PHE14CD2121[O],
PHE14CD1121[O],
PHE14CZ424[O],
VAL29CG1121[O],
PRO32CD222[O],
PRO32CG221[N], 1[O],
ASN33OD14029[C], 3[N], 21[O], 7[P],
ASN33ND23725[P], 17[O], 5[N], 10[C],
ASN33CG4425[N], 22[O], 7[P], 10[C],
SER35OG2023[C], 4[P], 13[O],
LYS37CG2325[P], 16[O], 2[C],
LYS37NZ2827[P], 20[O], 1[C],
LYS37CD1624[P], 12[O],
LYS37CE21215[O], 6[P],
SER38OG3122[C], 22[O], 7[P],
ASN39OD15229[N], 4[P], 20[O], 19[C],
ASN39CG53219[O], 4[P], 10[N], 20[C],
ASN39ND253220[C], 19[O], 4[P], 10[N],
ILE40CD1121[O],
ILE40CG1121[O],
THR41OG1323[O],
GLU42OE21424[C], 7[O], 1[P], 2[N],
GLU42CD1522[N], 1[P], 7[O], 5[C],
GLU42CG922[C], 1[N], 1[P], 5[O],
GLU42OE12022[N], 1[P], 8[O], 9[C],
ARG57CD1821[C], 13[O], 4[P],
ARG57CG721[P], 6[O],
ARG57CZ45212[C], 4[N], 23[O], 6[P],
ARG57NE2626[C], 15[O], 5[P],
PRO62CG121[N],
ASP63CG1024[N], 6[C],
ASP63OD2424[N],
ASP63OD11428[C], 6[N],
VAL64CG1321[C], 2[N],
VAL64CG2323[N],
ILE65CG2624[N], 2[C],
ILE65CG1222[N],
PHE66CG18210[N], 8[C],
PHE66CD21428[C], 6[N],
PHE66CE12121[O], 10[N], 10[C],
PHE66CZ1428[C], 6[N],
PHE66CD12321[O], 10[N], 12[C],
PHE66CE2925[N], 4[C],
THR69OG1221[N], 1[C],
THR69CG21025[C], 2[O], 3[N],
LEU75CD2222[N],
ARG106CZ121[N],
GLN143NE224217[O], 6[P], 1[C],
GLN143OE11824[P], 14[O],
GLN143CG1323[P], 10[O],
GLN143CD2025[P], 15[O],
Total = 63



Download csv file of statistical distribution of contacts