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 :C4_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 C4_S1
Complex: SFA_D_4(1YND) / Model_208(1YND/B) = [11.2] Download1731.9010.52MKKLATLLLLSTVALAGCSSVQRSLRGDDYVDSSLAAEESSKVAAQSAKELNDALTNENANFPQLSKEVAEDEAEVILHTSQGDIRIKLFPKLAPLAVENFLTHAKEGYYNGITFHRVIDGFMVQTGDPKGDGTGGQSIWHDKDKTKDKGTGFKNEITPYLYNIRGALAMANTGQPNTNGSQFFINQNSTDTSSKLPTSKYPQKIIEAYKEGGNPSLDGKHPVFGQVIGGMDVVDKIAKAEKDEKDKPTTAITIDSIEVVKDYDFKS
Complex: 728_X_2(4J5D) / Model_90(4J5D/X) = [7.4] Download1157.0515.96MKKLATLLLLSTVALAGCSSVQRSLRGDDYVDSSLAAEESSKVAAQSAKELNDALTNENANFPQLSKEVAEDEAEVILHTSQGDIRIKLFPKLAPLAVENFLTHAKEGYYNGITFHRVIDGFMVQTGDPKGDGTGGQSIWHDKDKTKDKGTGFKNEITPYLYNIRGALAMANTGQPNTNGSQFFINQNSTDTSSKLPTSKYPQKIIEAYKEGGNPSLDGKHPVFGQVIGGMDVVDKIAKAEKDEKDKPTTAITIDSIEVVKDYDFKS
Complex: 671_A_2(4J59) / Model_94(4J59/A) = [7.3] Download1286.0916.43MKKLATLLLLSTVALAGCSSVQRSLRGDDYVDSSLAAEESSKVAAQSAKELNDALTNENANFPQLSKEVAEDEAEVILHTSQGDIRIKLFPKLAPLAVENFLTHAKEGYYNGITFHRVIDGFMVQTGDPKGDGTGGQSIWHDKDKTKDKGTGFKNEITPYLYNIRGALAMANTGQPNTNGSQFFINQNSTDTSSKLPTSKYPQKIIEAYKEGGNPSLDGKHPVFGQVIGGMDVVDKIAKAEKDEKDKPTTAITIDSIEVVKDYDFKS
Complex: 7I6_X_2(4J5C) / Model_91(4J5C/X) = [7.3] Download1555.9215.04MKKLATLLLLSTVALAGCSSVQRSLRGDDYVDSSLAAEESSKVAAQSAKELNDALTNENANFPQLSKEVAEDEAEVILHTSQGDIRIKLFPKLAPLAVENFLTHAKEGYYNGITFHRVIDGFMVQTGDPKGDGTGGQSIWHDKDKTKDKGTGFKNEITPYLYNIRGALAMANTGQPNTNGSQFFINQNSTDTSSKLPTSKYPQKIIEAYKEGGNPSLDGKHPVFGQVIGGMDVVDKIAKAEKDEKDKPTTAITIDSIEVVKDYDFKS
Complex: 838_A_2(5TA4) / Model_124(5TA4/A) = [6.9] Download965.2017.18MKKLATLLLLSTVALAGCSSVQRSLRGDDYVDSSLAAEESSKVAAQSAKELNDALTNENANFPQLSKEVAEDEAEVILHTSQGDIRIKLFPKLAPLAVENFLTHAKEGYYNGITFHRVIDGFMVQTGDPKGDGTGGQSIWHDKDKTKDKGTGFKNEITPYLYNIRGALAMANTGQPNTNGSQFFINQNSTDTSSKLPTSKYPQKIIEAYKEGGNPSLDGKHPVFGQVIGGMDVVDKIAKAEKDEKDKPTTAITIDSIEVVKDYDFKS
Consensus
[pKd Mean = 8.02]		-1339
(s=274)		15
(s=2)		MKKLATLLLLSTVALAGCSSVQRSLRGDDYVDSSLAAEESSKVAAQSAKELNDALTNENANFPQLSKEVAEDEAEVILHTSQGDIRIKLFPKLAPLAVENFLTHAKEGYYNGITFHRVIDGFMVQTGDPKGDGTGGQSIWHDKDKTKDKGTGFKNEITPYLYNIRGALAMANTGQPNTNGSQFFINQNSTDTSSKLPTSKYPQKIIEAYKEGGNPSLDGKHPVFGQVIGGMDVVDKIAKAEKDEKDKPTTAITIDSIEVVKDYDFKS



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]
HIS116ND144222[N], 22[C], 20[O],
HIS116CD21062218[N], 25[O], 63[C],
HIS116NE22582238[O], 170[C], 49[N], 1[S],
HIS116CG27224[C], 22[O], 1[N],
HIS116CE118222123[C], 28[O], 31[N],
ARG117CG2342221[N], 2[S], 39[O], 171[C],
ARG117NE3772264[O], 253[C], 55[N], 4[S],
ARG117CD34922236[C], 59[O], 3[S], 50[N],
ARG117CZ418225[S], 57[N], 286[C], 69[O],
ILE119CD1167222[S], 15[N], 129[C], 20[O],
ILE119CG1103222[S], 1[N], 88[C], 11[O],
ILE119CG2632211[O], 48[C], 1[N], 2[S],
ASP120CG1221[C],
ASP120OD22222[C],
PHE122CE123622189[C], 26[O], 2[S], 18[N],
PHE122CZ280223[S], 20[N], 214[C], 42[O],
PHE122CD2208222[S], 16[N], 165[C], 24[O],
PHE122CG1942214[N], 2[S], 22[O], 155[C],
PHE122CE226722212[C], 32[O], 3[S], 19[N],
PHE122CD1201222[S], 15[N], 160[C], 23[O],
MET123SD2442252[O], 171[C], 17[N], 3[S],
MET123CE2562217[N], 3[S], 54[O], 181[C],
MET123CG217222[S], 16[N], 164[C], 34[O],
GLN125CD41922296[C], 63[O], 3[S], 56[N],
GLN125CG3422258[O], 227[C], 53[N], 3[S],
GLN125OE14362256[N], 3[S], 63[O], 313[C],
GLN125NE24652267[O], 330[C], 64[N], 3[S],
ASP128OD1372233[C], 4[N],
ASP128CG1042297[C], 7[N],
ASP128OD211622107[C], 2[O], 7[N],
LYS130CD3222[C], 1[O],
LYS130CE3221[O], 2[C],
LYS130CG4222[N], 2[C],
LYS130NZ6225[C], 1[O],
ASP132OD124222[N], 19[C], 3[O],
ASP132OD26221[N], 3[C], 2[O],
ASP132CG6223[C], 2[O], 1[N],
THR134CG213822108[C], 11[O], 19[N],
THR134OG193228[N], 80[C], 5[O],
LYS143NZ3223[C],
LYS143CD6222[N], 4[C],
LYS143CE4224[C],
LYS143CG6223[N], 3[C],
LYS145CE2221[O], 1[C],
LYS145NZ3221[O], 2[C],
THR151OG117221[O], 10[C], 6[N],
THR151CG2422213[N], 1[O], 28[C],
PHE153CD18227[N], 1[O],
PHE153CE19229[N],
TYR162CZ442242[C], 2[O],
TYR162CG1221[C],
TYR162CD2202220[C],
TYR162CD11221[C],
TYR162CE18226[C], 2[O],
TYR162CE2432243[C],
MET170SD1221[C],
MET170CE492235[C], 14[N],
ASN172ND2244222[S], 48[N], 160[C], 34[O],
ASN172CG36422246[C], 52[O], 3[S], 63[N],
ASN172OD1400223[S], 65[N], 273[C], 59[O],
THR173CG23672251[O], 251[C], 62[N], 3[S],
THR173OG1291221[S], 61[N], 204[C], 25[O],
PRO176CD2222[C],
THR178OG12362224[O], 158[C], 54[N],
THR178CG2124221[O], 103[C], 20[N],
ASN179CG502214[N], 1[O], 35[C],
ASN179ND2112210[N], 1[C],
ASN179OD1552215[N], 1[O], 39[C],
SER181OG712254[C], 17[N],
GLN182NE231422206[C], 49[O], 1[S], 58[N],
GLN182OE13812257[O], 252[C], 71[N], 1[S],
GLN182CD3252248[O], 213[C], 63[N], 1[S],
GLN182CG2622254[N], 1[S], 43[O], 164[C],
PHE184CE2174221[S], 15[N], 124[C], 34[O],
PHE184CZ20022146[C], 36[O], 1[S], 17[N],
PHE184CD21632215[N], 1[S], 34[O], 113[C],
PHE184CG18522130[C], 37[O], 1[S], 17[N],
PHE184CE1230221[S], 36[N], 153[C], 40[O],
PHE184CD124922159[C], 53[O], 1[S], 36[N],
ASN186OD156221[N], 55[C],
ASN186CG272227[C],
ASN186ND2162216[C],
ASN188ND213221[N], 9[C], 3[O],
ASN188OD16225[C], 1[O],
ASN188CG8226[C], 2[O],
SER189OG1221[C],
THR190CG2482244[C], 4[O],
THR190OG1432241[C], 2[O],
THR192CG213222[O], 11[C],
THR192OG140223[O], 37[C],
SER216OG11228[C], 1[O], 2[N],
LEU217CD124322179[C], 42[O], 3[S], 18[N],
LEU217CD22602242[O], 193[C], 19[N], 5[S],
LEU217CG2092215[N], 157[C], 37[O],
LYS220CG332226[C], 7[O],
LYS220CE51228[N], 7[O], 36[C],
LYS220NZ40223[N], 29[C], 8[O],
LYS220CD55221[N], 7[O], 47[C],
HIS221CD225122177[C], 35[O], 3[S], 36[N],
HIS221CG2342236[N], 2[S], 34[O], 162[C],
HIS221ND1329223[S], 50[N], 227[C], 49[O],
HIS221CE13762252[N], 5[S], 65[O], 253[C],
HIS221NE232122208[C], 57[O], 5[S], 50[N],
PRO222CD1221[O],
LYS245CG1221[C],
ASP246OD24222[O], 2[C],
Total = 106



Download csv file of statistical distribution of contacts