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 :C1_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 C1_S1
Complex: 79D_A_2(5TA6) / Model_2(5TA6/A) = [10.6] Download1106.462.68MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPSSLDPSNRKPLTVLNKGLENPLPERPREKEEPVVRETGEVVDCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRLKAS
Complex: 9ZP_A_2(4B6L) / Model_30(4B6L/A) = [10.4] Download1102.116.62MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPSSLDPSNRKPLTVLNKGLENPLPERPREKEEPVVRETGEVVDCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRLKAS
Complex: 1J3_A_2(4J52) / Model_12(4J52/A) = [9.9] Download1163.202.68MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPSSLDPSNRKPLTVLNKGLENPLPERPREKEEPVVRETGEVVDCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRLKAS
Complex: R78_A_3(2RKU) / Model_11(2RKU/A) = [9.8] Download1000.071.88MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPSSLDPSNRKPLTVLNKGLENPLPERPREKEEPVVRETGEVVDCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRLKAS
Complex: 664_A_4(4A4O) / Model_10(4A4O/A) = [9.4] Download1053.406.40MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPSSLDPSNRKPLTVLNKGLENPLPERPREKEEPVVRETGEVVDCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRLKAS
Consensus
[pKd Mean = 10.02]		-1085
(s=54)		4
(s=2)		MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPSSLDPSNRKPLTVLNKGLENPLPERPREKEEPVVRETGEVVDCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRLKAS



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]
ARG57CZ1741517[O], 10[F], 123[C], 24[N],
ARG57CG831511[O], 7[F], 58[C], 7[N],
ARG57CD102158[N], 9[F], 70[C], 15[O],
ARG57NE1431517[N], 9[F], 100[C], 17[O],
PHE58CE1431538[C], 4[N], 1[O],
PHE58CG581543[C], 15[N],
PHE58CD135155[N], 29[C], 1[O],
PHE58CE277151[O], 60[C], 14[N],
PHE58CD2641515[N], 49[C],
PHE58CZ62151[O], 8[N], 53[C],
LEU59CD14341521[O], 15[F], 317[C], 81[N],
LEU59CD23521519[O], 11[F], 69[N], 253[C],
LEU59CG4121520[O], 13[F], 302[C], 77[N],
LYS61CD11158[C], 1[O], 1[S],
LYS61CG47151[S], 1[O], 42[C], 1[N],
LYS61CE3153[C],
LYS66CG9151[S], 6[C],
LYS66CD2152[C],
CYS67SG3261514[O], 6[F], 242[C], 62[N], 1[S],
PHE68CG1151[C],
PHE68CD12152[C],
GLU69CG1201513[O], 6[F], 23[N], 78[C],
GLU69CD971513[O], 7[F], 9[N], 68[C],
GLU69OE260157[F], 4[N], 38[C], 11[O],
GLU69OE11241515[O], 8[F], 21[N], 80[C],
ILE70CG21151[C],
VAL78CG19156[C], 2[F], 1[O],
LYS82CD204151[S], 14[O], 33[N], 5[F], 150[C],
LYS82CG1921512[O], 5[F], 35[N], 138[C], 1[S],
LYS82CE1921514[O], 5[F], 35[N], 136[C], 1[S],
LYS82NZ170151[S], 5[F], 33[N], 116[C], 14[O],
ILE83CG12152[C],
VAL84CG13153[C],
VAL84CG22152[C],
GLU101CD20158[O], 2[F], 4[C], 6[N],
GLU101OE1401521[C], 3[F], 6[N], 10[O],
GLU101CG6153[O], 2[C], 1[N],
GLU101OE225156[N], 15[C], 4[O],
HIS105CG16158[O], 4[N], 4[C],
HIS105ND1471510[O], 28[C], 9[N],
HIS105NE242158[N], 23[C], 11[O],
HIS105CE1701516[N], 3[F], 40[C], 11[O],
HIS105CD29152[O], 3[N], 4[C],
VAL114CG21851511[O], 4[F], 56[N], 114[C],
VAL114CG11861550[N], 5[F], 120[C], 11[O],
VAL128CG131155[N], 4[F], 13[C], 9[O],
VAL128CG22151[C], 1[F],
LEU130CD21281520[N], 5[F], 92[C], 11[O],
LEU130CG1831511[O], 5[F], 45[N], 122[C],
LEU130CD123315156[C], 5[F], 59[N], 11[O], 1[S],
GLU131OE113152[N], 11[C],
GLU131CG661540[C], 26[N],
GLU131OE213151[N], 12[C],
GLU131CD321523[C], 9[N],
LEU132CD21511541[N], 9[F], 91[C], 10[O],
LEU132CG21815147[C], 10[F], 49[N], 12[O],
LEU132CD130615221[C], 11[F], 62[N], 12[O],
CYS133SG23815146[C], 7[F], 67[N], 18[O],
ARG134CD55159[N], 9[F], 27[C], 10[O],
ARG134CZ32159[O], 9[F], 14[C],
ARG134CG1231573[C], 9[F], 31[N], 10[O],
ARG134NE351516[C], 9[F], 10[O],
ARG135CZ4151[O], 2[C], 1[F],
ARG135CD281515[C], 8[F], 5[O],
ARG135NE15154[O], 1[N], 3[F], 7[C],
ARG135CG211510[C], 7[F], 4[O],
ARG136NE28015207[C], 10[F], 45[N], 18[O],
ARG136CZ24515188[C], 7[F], 34[N], 16[O],
ARG136CG2961518[O], 10[F], 60[N], 208[C],
ARG136CD25115178[C], 10[F], 45[N], 18[O],
SER137OG114155[O], 1[F], 13[N], 95[C],
LEU139CG29158[N], 21[C],
LEU139CD110157[C], 3[N],
LEU139CD244153[O], 8[N], 33[C],
GLU140CD1631516[N], 1[F], 138[C], 8[O],
GLU140OE2161157[O], 1[F], 137[C], 16[N],
GLU140OE118315146[C], 3[F], 26[N], 8[O],
GLU140CG133157[O], 1[F], 18[N], 107[C],
LYS143CD2151[N], 1[C],
LYS143NZ13154[N], 9[C],
LYS143CE3151[N], 2[C],
ARG144CZ2151[C], 1[O],
HIS174NE22151[N], 1[O],
LYS178NZ15154[N], 8[C], 3[O],
LYS178CG9154[C], 2[N], 3[O],
LYS178CD9153[O], 2[N], 4[C],
LYS178CE23156[N], 14[C], 3[O],
ASN181ND224157[O], 11[C], 6[N],
ASN181OD1108151[S], 1[F], 25[N], 69[C], 12[O],
ASN181CG521510[O], 32[C], 10[N],
PHE183CD239315276[C], 9[F], 83[N], 24[O], 1[S],
PHE183CD13401516[O], 5[F], 82[N], 237[C],
PHE183CG36015254[C], 6[F], 82[N], 18[O],
PHE183CE1359151[S], 5[F], 81[N], 256[C], 16[O],
PHE183CE2397151[S], 20[O], 285[C], 8[F], 83[N],
PHE183CZ3831516[O], 5[F], 278[C], 82[N], 1[S],
GLU186OE19154[C], 4[F], 1[O],
GLU186OE24153[F], 1[C],
LYS191CD1151[C],
LYS191CG171514[C], 3[N],
ASP194CG1181578[C], 3[F], 23[N], 13[O], 1[S],
ASP194OD182151[S], 3[F], 15[N], 49[C], 13[O],
ASP194OD2122151[S], 14[O], 23[N], 4[F], 80[C],
PHE195CE23152[N], 1[C],
PHE195CZ1151[N],
PHE195CE110152[N], 3[C], 5[O],
PHE195CD114152[N], 2[C], 10[O],
PHE195CD23151[C], 2[N],
PHE195CG4152[O], 2[N],
Total = 109



Download csv file of statistical distribution of contacts