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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: CDP_A_3(1EYR) / Model_31(1EYR/A) = [5.4] Download994.2111.62MIGQYRVTALIPARGGSKRLPRKNVKLLVDKPLIAWSIEVAKASKYIDRVVVSTDDEEIKQVSEQYGAEVPFLRPEYLSNDHASSFDVIKHAIDFLHLGQKNELIVLLQPTSPLRLVSELDTALEFFIAKNAKGIVSISETEHSPMWSNTLPENGCMSDFIRPEVQGKRSQDLPKFFRLNGSIYIYETLCLLEQSKIFFNENVYGFETSLKTAIDIDTDLDFLIAETIMKNRAIE
Complex: NCC_E_5(1QWJ) / Model_2(1QWJ/A) = [4.6] Download1611.3520.77MIGQYRVTALIPARGGSKRLPRKNVKLLVDKPLIAWSIEVAKASKYIDRVVVSTDDEEIKQVSEQYGAEVPFLRPEYLSNDHASSFDVIKHAIDFLHLGQKNELIVLLQPTSPLRLVSELDTALEFFIAKNAKGIVSISETEHSPMWSNTLPENGCMSDFIRPEVQGKRSQDLPKFFRLNGSIYIYETLCLLEQSKIFFNENVYGFETSLKTAIDIDTDLDFLIAETIMKNRAIE
Consensus
[pKd Mean = 5.00]		-1302
(s=308)		16
(s=4)		MIGQYRVTALIPARGGSKRLPRKNVKLLVDKPLIAWSIEVAKASKYIDRVVVSTDDEEIKQVSEQYGAEVPFLRPEYLSNDHASSFDVIKHAIDFLHLGQKNELIVLLQPTSPLRLVSELDTALEFFIAKNAKGIVSISETEHSPMWSNTLPENGCMSDFIRPEVQGKRSQDLPKFFRLNGSIYIYETLCLLEQSKIFFNENVYGFETSLKTAIDIDTDLDFLIAETIMKNRAIE



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]
PRO12CA1627[C], 5[O], 4[N],
PRO12O2524[N], 13[C], 8[O],
PRO12N921[N], 4[O], 4[C],
PRO12CB2426[N], 13[C], 5[O],
PRO12C2424[N], 12[C], 8[O],
PRO12CD1226[C], 4[O], 2[N],
PRO12CG2224[N], 4[O], 14[C],
ALA13O424[O],
ALA13CA2028[O], 8[C], 4[N],
ALA13N1726[C], 7[O], 4[N],
ALA13CB725[O], 2[C],
ALA13C1526[C], 5[O], 4[N],
ARG14NE2826[N], 1[P], 8[O], 13[C],
ARG14O825[O], 3[C],
ARG14C624[O], 2[C],
ARG14CZ2525[N], 2[P], 9[O], 9[C],
ARG14CG2725[N], 8[O], 14[C],
ARG14CD26212[C], 7[O], 1[P], 6[N],
ARG14N1727[C], 6[O], 4[N],
ARG14CA1324[N], 4[O], 5[C],
ARG14CB1624[O], 8[C], 4[N],
GLY15N121[O],
GLY16O725[O], 1[C], 1[P],
GLY16C222[O],
SER17N121[O],
SER17CB521[P], 4[O],
SER17CA423[O], 1[P],
SER17O121[O],
SER17C322[O], 1[P],
SER17OG521[P], 4[O],
LYS18C121[O],
LYS18CD121[O],
LYS18CA121[O],
LYS18CE322[O], 1[C],
LYS18CG222[O],
LYS18N423[O], 1[P],
LYS18NZ423[O], 1[C],
ARG19CB321[P], 2[O],
ARG19CG524[O], 1[P],
ARG19NE221[O], 1[P],
ARG19N322[O], 1[P],
ARG19CD221[O], 1[P],
ARG19CA222[O],
ARG19CZ121[O],
LEU20N121[O],
LEU20O121[O],
LYS23NZ1524[C], 9[O], 2[P],
LYS23CD721[P], 1[C], 5[O],
LYS23CB121[O],
LYS23CE1624[C], 10[O], 2[P],
LYS23CG222[O],
ASN24CA222[O],
ASN24OD11721[N], 7[O], 9[C],
ASN24CG1325[O], 8[C],
ASN24ND21721[N], 9[C], 7[O],
ASN24CB524[O], 1[C],
ASN24N121[O],
LEU33CD2121[O],
SER53O322[O], 1[C],
ARG74NE1024[N], 4[C], 2[O],
ARG74CZ1426[N], 2[O], 6[C],
ARG74CD421[O], 3[N],
LEU78CA121[N],
LEU78O924[N], 4[C], 1[O],
LEU78C622[C], 4[N],
LEU78CB121[N],
SER79C622[C], 4[N],
SER79N421[C], 3[N],
SER79CA624[N], 2[C],
SER79O521[C], 4[N],
ASN80N222[N],
ASN80O824[C], 4[N],
ASN80C121[N],
ASP81CG121[O],
ASP81OD1221[O], 1[P],
HIS82C121[N],
ALA83CA523[C], 2[N],
ALA83N322[N], 1[C],
ALA83C825[C], 3[N],
ALA83CB723[C], 4[N],
ALA83O1327[C], 1[O], 5[N],
SER84C923[N], 1[O], 5[C],
SER84O1025[C], 1[O], 4[N],
SER84CA722[N], 1[O], 4[C],
SER84N522[N], 3[C],
SER84CB221[N], 1[O],
SER85O422[N], 2[C],
SER85C422[N], 2[C],
SER85OG28216[C], 5[O], 7[N],
SER85N1524[N], 9[C], 2[O],
SER85CB16210[C], 2[O], 4[N],
SER85CA1729[C], 2[O], 6[N],
ASP87C121[N],
ASP87CB121[N],
VAL88CG11122[O], 5[C], 4[N],
VAL88CA221[C], 1[N],
VAL88C121[N],
VAL88CG21422[O], 7[C], 5[N],
VAL88CB925[C], 4[N],
VAL88N221[N], 1[C],
ILE89CD1121[C],
LEU107CD1121[C],
LEU107CG121[C],
LEU107CD2322[C], 1[N],
GLN109C422[C], 2[O],
GLN109CD2521[N], 15[C], 9[O],
GLN109CA724[C], 3[O],
GLN109NE22821[N], 1[P], 15[C], 11[O],
GLN109CB1024[O], 6[C],
GLN109CG1524[O], 10[C], 1[N],
GLN109OE129210[O], 17[C], 2[N],
PRO110CB522[O], 3[C],
PRO110CA422[C], 2[O],
PRO110CG1529[C], 6[O],
PRO110CD16210[C], 6[O],
PRO110N924[O], 5[C],
PRO110O121[O],
PRO110C422[C], 2[O],
THR111CG22029[O], 9[C], 2[P],
THR111CA624[C], 2[O],
THR111N926[C], 3[O],
THR111CB1527[O], 6[C], 2[P],
THR111OG12022[P], 8[C], 10[O],
LEU179O221[O], 1[C],
LEU179CD1121[C],
LEU179C221[O], 1[C],
LEU179CB221[C], 1[O],
LEU179CA221[O], 1[C],
ASN180O422[O], 2[C],
ASN180N221[C], 1[O],
ASN180CA221[C], 1[O],
ASN180C422[C], 2[O],
GLY181N523[C], 2[O],
GLY181C322[C], 1[O],
GLY181O421[O], 3[C],
GLY181CA622[O], 4[C],
SER182N121[O],
TYR184CD1421[N], 2[C], 1[O],
TYR184CE1921[N], 2[O], 6[C],
TYR184CG222[C],
TYR184CE2422[C], 1[O], 1[N],
TYR184CZ1021[N], 6[C], 3[O],
TYR184CB121[C],
TYR184CD2222[C],
ILE197CB121[C],
ILE197CG1121[C],
ILE197CG2121[C],
ILE197CD1322[C], 1[O],
ASP215OD2323[O],
ASP215OD1724[O], 3[C],
ASP215CG321[C], 2[O],
ILE216O222[O],
ILE216C121[O],
ASP217OD1926[O], 3[P],
ASP217CB323[O],
ASP217OD2721[P], 1[C], 5[O],
ASP217CG524[O], 1[P],
ASP217CA222[O],
Total = 158



Download csv file of statistical distribution of contacts