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: SSA_A_3(2DQ3) / Model_45(2DQ3/A) = [6.5] Download742.582.58MLDIKRIRTDFEAVAEKLATRGVDAAVLNEMKEIDAKRRNILVKVETLKAERNTVSAEIAQAKRNKENTDDKIAAMQNLSAEVKALDAELAEIDAKLTEFTTTLPNIPADSVPVGADEDDNVEVRRWGTPREFDFEPKAHWDLGEDLGILDWERGGKVTGARFLFYKGLGARLERAIYNFMLDEHGKEGYTEVITPYIVNHDSMFGTGQYPKFKEDTFELSDTNFVLIPTAEVPLTNYYRDEILDGKDLPIYFTAMSPSFRSEAGSAGRDTRGLIRLHQFHKVEMVKFAKPEESYEELEKMTANAENILQKLNLPYRVVALSTGDMGFSATKTYDLEVWIPAQNNYREISSCSNTEDFQARRAQIRYRDEADGKVKLLHTLNGSGLAVGRTVAAILENYQNEDGSVTIPEALRPYMGGAEVIKP
Complex: AMP_A_3(3ERR) / Model_36(3ERR/A) = [6.0] Download1133.927.88MLDIKRIRTDFEAVAEKLATRGVDAAVLNEMKEIDAKRRNILVKVETLKAERNTVSAEIAQAKRNKENTDDKIAAMQNLSAEVKALDAELAEIDAKLTEFTTTLPNIPADSVPVGADEDDNVEVRRWGTPREFDFEPKAHWDLGEDLGILDWERGGKVTGARFLFYKGLGARLERAIYNFMLDEHGKEGYTEVITPYIVNHDSMFGTGQYPKFKEDTFELSDTNFVLIPTAEVPLTNYYRDEILDGKDLPIYFTAMSPSFRSEAGSAGRDTRGLIRLHQFHKVEMVKFAKPEESYEELEKMTANAENILQKLNLPYRVVALSTGDMGFSATKTYDLEVWIPAQNNYREISSCSNTEDFQARRAQIRYRDEADGKVKLLHTLNGSGLAVGRTVAAILENYQNEDGSVTIPEALRPYMGGAEVIKP
Consensus
[pKd Mean = 6.25]		-938
(s=195)		5
(s=2)		MLDIKRIRTDFEAVAEKLATRGVDAAVLNEMKEIDAKRRNILVKVETLKAERNTVSAEIAQAKRNKENTDDKIAAMQNLSAEVKALDAELAEIDAKLTEFTTTLPNIPADSVPVGADEDDNVEVRRWGTPREFDFEPKAHWDLGEDLGILDWERGGKVTGARFLFYKGLGARLERAIYNFMLDEHGKEGYTEVITPYIVNHDSMFGTGQYPKFKEDTFELSDTNFVLIPTAEVPLTNYYRDEILDGKDLPIYFTAMSPSFRSEAGSAGRDTRGLIRLHQFHKVEMVKFAKPEESYEELEKMTANAENILQKLNLPYRVVALSTGDMGFSATKTYDLEVWIPAQNNYREISSCSNTEDFQARRAQIRYRDEADGKVKLLHTLNGSGLAVGRTVAAILENYQNEDGSVTIPEALRPYMGGAEVIKP



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]
ARG162CD421[C], 3[N],
ARG162CG222[N],
ARG162CZ222[N],
ARG162NE423[N], 1[C],
LEU164CD2322[N], 1[C],
LEU164CG121[C],
THR207CG2121[N],
GLN209CD422[O], 1[N], 1[C],
GLN209NE2822[C], 1[P], 1[N], 4[O],
GLN209OE1623[O], 1[N], 2[C],
ASP216OD2121[O],
PRO229CG721[C], 1[P], 4[O], 1[N],
PRO229CD121[O],
THR230CG21721[S], 1[P], 5[C], 2[N], 8[O],
THR230OG12122[N], 11[O], 1[P], 6[C], 1[S],
GLU232OE21522[N], 7[O], 4[C], 1[P], 1[S],
GLU232OE1823[C], 2[N], 3[O],
GLU232CD1021[S], 4[O], 2[N], 3[C],
GLU232CG823[O], 2[N], 3[C],
VAL233CG2221[O], 1[N],
THR236OG1121[N],
SER259OG2526[N], 6[O], 13[C],
ARG261CZ5221[S], 23[C], 1[P], 15[O], 12[N],
ARG261NE4721[S], 1[P], 22[C], 12[N], 11[O],
ARG261CD4221[P], 19[C], 11[N], 10[O], 1[S],
ARG261CG3021[P], 11[C], 10[N], 8[O],
GLU263OE119211[C], 8[N],
GLU263CD20210[N], 10[C],
GLU263CG1626[N], 10[C],
GLU263OE22221[O], 10[N], 11[C],
SER266OG321[C], 2[N],
ASP270OD2422[N], 2[C],
LEU274CD1321[C], 2[N],
LEU274CG121[C],
ILE275CG22321[O], 10[N], 12[C],
ILE275CG1723[C], 4[N],
ARG276CZ1729[C], 8[N],
ARG276CD18210[C], 8[N],
ARG276CG20210[C], 10[N],
ARG276NE1828[N], 10[C],
LEU277CG1428[C], 6[N],
LEU277CD11226[C], 6[N],
LEU277CD2824[C], 4[N],
HIS278ND1321[C], 2[N],
HIS278CE1222[N],
HIS278CD2121[N],
HIS278CG222[N],
PHE280CD134218[C], 6[O], 10[N],
PHE280CD238210[N], 8[O], 20[C],
PHE280CE248214[O], 11[N], 1[P], 21[C], 1[S],
PHE280CZ4921[S], 11[N], 14[O], 1[P], 22[C],
PHE280CG34219[C], 10[N], 5[O],
PHE280CE143221[C], 1[P], 10[N], 10[O], 1[S],
LYS282NZ3721[S], 6[N], 12[O], 17[C], 1[P],
LYS282CG34217[C], 1[P], 10[O], 5[N], 1[S],
LYS282CD4321[S], 7[N], 15[O], 1[P], 19[C],
LYS282CE4421[S], 19[C], 1[P], 8[N], 15[O],
GLU284CD1928[O], 2[N], 1[P], 7[C], 1[S],
GLU284OE11921[S], 2[N], 9[O], 6[C], 1[P],
GLU284OE22121[S], 9[O], 2[N], 1[P], 8[C],
GLU284CG1125[C], 2[N], 4[O],
MET285CG221[C], 1[O],
VAL286CG2422[C], 1[O], 1[N],
LEU321CD1222[O],
THR333CG2121[O],
THR333OG1221[N], 1[O],
ASP335CG721[C], 4[O], 1[N], 1[S],
ASP335OD21023[C], 5[O], 1[N], 1[S],
ASP335OD11021[S], 5[O], 1[P], 3[C],
GLU337CG121[O],
GLU348CG31213[C], 1[P], 12[O], 4[N], 1[S],
GLU348CD3626[N], 13[O], 1[P], 15[C], 1[S],
GLU348OE137214[O], 5[N], 16[C], 1[P], 1[S],
GLU348OE23821[S], 1[P], 17[C], 6[N], 13[O],
ILE349CD1824[O], 4[C],
ILE349CG11325[O], 8[C],
ILE349CG21227[C], 5[O],
SER350OG2221[S], 10[O], 1[N], 10[C],
SER351OG3221[S], 1[P], 13[C], 2[N], 15[O],
CYS352SG321[O], 2[C],
SER353OG1221[S], 6[O], 2[N], 3[C],
GLN359NE2121[N],
GLN359OE1121[N],
ASN382CG1021[S], 2[N], 4[O], 3[C],
ASN382ND21221[P], 4[C], 5[O], 2[N],
ASN382OD11324[C], 6[O], 2[N], 1[S],
SER384OG3821[S], 1[P], 17[C], 15[O], 4[N],
LEU386CD2222[O],
LEU386CG121[O],
ARG390CZ41220[C], 10[O], 10[N], 1[S],
ARG390NE39220[C], 10[N], 9[O],
ARG390CG3226[O], 8[N], 18[C],
ARG390CD37220[C], 7[O], 10[N],
THR391OG1222[O],
THR391CG2824[C], 1[N], 3[O],
Total = 95



Download csv file of statistical distribution of contacts