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: PLP_A_2(2QGH) / Model_48(2QGH/A) = [8.2] Download596.6010.11MSFTRINGVLHAEQCSLEQLAQQFGTPLYVYSKAAFEKHYLDMDRAFDFIDHQICFAVKSNSNIAVLNVLAKLGAGFDIVSGGELARVLKAGGDASKIVFSGLGKTEADIETSLNVGIACFNVESYAELDRIQKVAARLGKKAPISLRVNPDVDAKTHPYISTGLKENKFGIPSDAVYETYQYAASLPNLEIVGIDCHIGSQLTETKPFVDALDRVIVMIDELKKLGINLKHIDIGGGLGVCYKDETPPSVEEYANSMKPALEKLGLKVYMEPGRSISANAGVLLTKVDLLKPTTHRNFAIIDAAMNDLIRPALYEAWMDIQPVVPRTDTEEKTWDLVGAICETGDFIGKDRSLALQENDLLTVLGAGAYGFVMSSNYNTRGRAAEVMVSGEKSYLIRERETVESLWEKERLLPEE
Complex: LYS_A_3(1KO0) / Model_13(1KO0/A) = [3.8] Download11678.0421.35MSFTRINGVLHAEQCSLEQLAQQFGTPLYVYSKAAFEKHYLDMDRAFDFIDHQICFAVKSNSNIAVLNVLAKLGAGFDIVSGGELARVLKAGGDASKIVFSGLGKTEADIETSLNVGIACFNVESYAELDRIQKVAARLGKKAPISLRVNPDVDAKTHPYISTGLKENKFGIPSDAVYETYQYAASLPNLEIVGIDCHIGSQLTETKPFVDALDRVIVMIDELKKLGINLKHIDIGGGLGVCYKDETPPSVEEYANSMKPALEKLGLKVYMEPGRSISANAGVLLTKVDLLKPTTHRNFAIIDAAMNDLIRPALYEAWMDIQPVVPRTDTEEKTWDLVGAICETGDFIGKDRSLALQENDLLTVLGAGAYGFVMSSNYNTRGRAAEVMVSGEKSYLIRERETVESLWEKERLLPEE
Consensus
[pKd Mean = 6.00]		-6137
(s=5540)		15
(s=5)		MSFTRINGVLHAEQCSLEQLAQQFGTPLYVYSKAAFEKHYLDMDRAFDFIDHQICFAVKSNSNIAVLNVLAKLGAGFDIVSGGELARVLKAGGDASKIVFSGLGKTEADIETSLNVGIACFNVESYAELDRIQKVAARLGKKAPISLRVNPDVDAKTHPYISTGLKENKFGIPSDAVYETYQYAASLPNLEIVGIDCHIGSQLTETKPFVDALDRVIVMIDELKKLGINLKHIDIGGGLGVCYKDETPPSVEEYANSMKPALEKLGLKVYMEPGRSISANAGVLLTKVDLLKPTTHRNFAIIDAAMNDLIRPALYEAWMDIQPVVPRTDTEEKTWDLVGAICETGDFIGKDRSLALQENDLLTVLGAGAYGFVMSSNYNTRGRAAEVMVSGEKSYLIRERETVESLWEKERLLPEE



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]
PHE56CE1222[O],
PHE56CZ121[O],
PHE56CD1222[O],
LYS59CG29218[C], 1[P], 5[O], 5[N],
LYS59CE27218[C], 1[P], 4[O], 4[N],
LYS59CD29218[C], 5[N], 5[O], 1[P],
LYS59NZ24216[C], 1[P], 4[N], 3[O],
SER60OG17210[C], 4[O], 2[N], 1[P],
ASP78CG1228[C], 2[O], 2[N],
ASP78OD21621[P], 2[N], 4[O], 9[C],
ASP78OD11028[C], 1[O], 1[N],
VAL80CG1421[C], 2[N], 1[O],
VAL80CG2523[C], 1[N], 1[O],
VAL99CG2221[C], 1[N],
SER101OG821[O], 1[N], 6[C],
ASN122ND2322[C], 1[N],
ASN122CG121[C],
ASN122OD1121[C],
GLU124OE1423[C], 1[O],
GLU124CD221[C], 1[O],
GLU124OE2221[O], 1[C],
GLU124CG121[C],
ARG148CD523[C], 1[O], 1[N],
ARG148CZ1127[C], 3[N], 1[O],
ARG148NE621[N], 1[O], 4[C],
ARG148CG222[C],
LYS156NZ221[C], 1[O],
THR157OG1121[O],
HIS158CG121[O],
ILE161CD11026[C], 3[O], 1[N],
ILE161CG21222[N], 3[O], 7[C],
ILE161CG11122[N], 3[O], 6[C],
THR163OG11329[C], 3[N], 1[O],
THR163CG214211[C], 1[O], 2[N],
PHE170CD1825[C], 1[O], 2[N],
PHE170CZ1022[N], 1[O], 7[C],
PHE170CE11021[O], 2[N], 7[C],
PHE170CG623[C], 2[N], 1[O],
PHE170CE2825[C], 1[O], 2[N],
PHE170CD2724[C], 1[O], 2[N],
ASP196CG322[C], 1[N],
ASP196OD1321[N], 2[C],
ASP196OD2521[N], 4[C],
HIS198CD223214[C], 3[N], 5[O], 1[P],
HIS198CG20212[C], 1[P], 4[O], 3[N],
HIS198NE225216[C], 3[N], 5[O], 1[P],
HIS198ND121212[C], 3[N], 5[O], 1[P],
HIS198CE12325[O], 3[N], 1[P], 14[C],
SER201OG2227[O], 2[N], 1[P], 12[C],
GLN202CD222[O],
GLN202OE1521[C], 1[P], 3[O],
GLN202CG322[O], 1[C],
LEU203CD1121[O],
LEU203CD2121[O],
LEU203CG121[O],
ASP234CG221[C], 1[N],
ASP234OD2221[N], 1[C],
ASP234OD1421[N], 3[C],
LEU239CD1121[O],
LEU239CG321[P], 2[O],
LEU239CD2121[O],
TYR243CZ622[C], 4[O],
TYR243CD2121[O],
TYR243CE1423[O], 1[C],
TYR243CE2321[C], 2[O],
MET271CE221[O], 1[P],
MET271CG221[O], 1[C],
MET271SD121[O],
GLU272OE11228[C], 2[N], 2[O],
GLU272CG1127[C], 3[O], 1[N],
GLU272OE2926[C], 1[O], 2[N],
GLU272CD1021[N], 2[O], 7[C],
PRO273CD823[C], 1[P], 3[O], 1[N],
PRO273CG621[P], 3[O], 2[C],
ARG275CG1526[C], 8[O], 1[P],
ARG275CZ2528[O], 2[N], 1[P], 14[C],
ARG275NE2328[O], 2[N], 1[P], 12[C],
ARG275CD1728[C], 8[O], 1[P],
SER276OG621[P], 4[O], 1[C],
ILE277CD1121[O],
ILE277CG1322[O], 1[P],
SER278OG121[O],
LEU309CD1121[O],
ILE310CG1121[O],
ILE310CG21024[C], 4[O], 2[N],
ARG311CZ1424[O], 2[N], 8[C],
ARG311CD1222[N], 4[O], 6[C],
ARG311NE1422[N], 4[O], 8[C],
ARG311CG1226[C], 4[O], 2[N],
LEU314CD2723[C], 2[O], 2[N],
LEU314CG924[C], 2[N], 3[O],
LEU314CD1723[C], 2[N], 2[O],
TYR315CG1428[C], 4[O], 2[N],
TYR315CD11422[N], 4[O], 8[C],
TYR315CE21522[N], 4[O], 9[C],
TYR315CZ17211[C], 4[O], 2[N],
TYR315CE11622[N], 4[O], 10[C],
TYR315CD21424[O], 2[N], 8[C],
MET319CE622[C], 4[O],
TYR370CD12721[P], 4[N], 7[O], 15[C],
TYR370CE132218[C], 4[N], 9[O], 1[P],
TYR370CD227214[C], 1[P], 8[O], 4[N],
TYR370CG26214[C], 1[P], 7[O], 4[N],
TYR370CE22928[O], 4[N], 1[P], 16[C],
TYR370CZ3229[O], 4[N], 1[P], 18[C],
VAL373CG2922[O], 2[N], 5[C],
MET374SD16210[C], 2[N], 4[O],
MET374CE16210[C], 4[O], 2[N],
MET374CG1428[C], 2[N], 4[O],
Total = 109



Download csv file of statistical distribution of contacts