Binding Site Information :
Doc...
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_E_5(1GDE) / Model_13(1GDE/A) = [4.1] Download430.3910.43MKLSNRVLEMEESVTLAAGARAKALKAEGRDILSLTLGEPDFTTPKNIQDAAIASIRDGRASFYTVTSGLPELKAVVNSYFERFYGYSVASNQVTVAAGAKYSLYTFFMAVVNPGDEVIIPTPYWVSYGDQVKMAEGVPVFVSAKEDNHFKVTVEQLEAARTDKTKVLVLNSPSNPTGMIYTREELLAIGNWAVENDILILADDIYGRLVYNGHEFTPISSLSEAIRKQTVVINGVSKTYAMTGWRIGYAVGEADIIAAMSKIAGQTTSNPSAVAQYAAVEALSGEQDTVESMRQAFEERLNTIYPLLAEVPGFEVVKPQGAFYLFPNVKKAMEMKGYTDVTDFTTAILEEAEVALVTGAGFGAPENVRLSYATDLDTLKEAVERLKAFMGSEND
Complex: GLU_C_3(1GDE) / Model_13(1GDE/A) = [3.7] Download14126.3333.10MKLSNRVLEMEESVTLAAGARAKALKAEGRDILSLTLGEPDFTTPKNIQDAAIASIRDGRASFYTVTSGLPELKAVVNSYFERFYGYSVASNQVTVAAGAKYSLYTFFMAVVNPGDEVIIPTPYWVSYGDQVKMAEGVPVFVSAKEDNHFKVTVEQLEAARTDKTKVLVLNSPSNPTGMIYTREELLAIGNWAVENDILILADDIYGRLVYNGHEFTPISSLSEAIRKQTVVINGVSKTYAMTGWRIGYAVGEADIIAAMSKIAGQTTSNPSAVAQYAAVEALSGEQDTVESMRQAFEERLNTIYPLLAEVPGFEVVKPQGAFYLFPNVKKAMEMKGYTDVTDFTTAILEEAEVALVTGAGFGAPENVRLSYATDLDTLKEAVERLKAFMGSEND
Consensus
[pKd Mean = 3.90]		-7278
(s=6847)		21
(s=11)		MKLSNRVLEMEESVTLAAGARAKALKAEGRDILSLTLGEPDFTTPKNIQDAAIASIRDGRASFYTVTSGLPELKAVVNSYFERFYGYSVASNQVTVAAGAKYSLYTFFMAVVNPGDEVIIPTPYWVSYGDQVKMAEGVPVFVSAKEDNHFKVTVEQLEAARTDKTKVLVLNSPSNPTGMIYTREELLAIGNWAVENDILILADDIYGRLVYNGHEFTPISSLSEAIRKQTVVINGVSKTYAMTGWRIGYAVGEADIIAAMSKIAGQTTSNPSAVAQYAAVEALSGEQDTVESMRQAFEERLNTIYPLLAEVPGFEVVKPQGAFYLFPNVKKAMEMKGYTDVTDFTTAILEEAEVALVTGAGFGAPENVRLSYATDLDTLKEAVERLKAFMGSEND



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]
LYS23NZ825[C], 3[O],
LYS23CD322[O], 1[C],
LYS23CE724[C], 3[O],
LEU37CG422[O], 2[C],
LEU37CD1621[N], 3[C], 2[O],
LEU37CD2121[O],
GLU39CD322[O], 1[C],
GLU39OE2422[O], 2[C],
GLU39CG621[N], 2[O], 3[C],
GLU39OE1321[C], 2[O],
PRO40CD321[N], 1[O], 1[C],
LYS101CE1321[N], 1[P], 8[C], 3[O],
LYS101CD1821[P], 9[C], 6[O], 2[N],
LYS101NZ825[C], 3[O],
LYS101CG1821[P], 11[C], 4[O], 2[N],
SER103OG523[C], 1[O], 1[N],
LEU104CD1721[N], 6[C],
LEU104CD2221[N], 1[C],
LEU104CG423[C], 1[N],
TRP125CE22428[O], 13[C], 1[P], 2[N],
TRP125CD21824[O], 12[C], 2[N],
TRP125CZ22529[O], 13[C], 1[P], 2[N],
TRP125CD120213[C], 5[O], 2[N],
TRP125CE31822[N], 12[C], 4[O],
TRP125NE12322[N], 1[P], 13[C], 7[O],
TRP125CZ31822[N], 12[C], 4[O],
TRP125CG1822[N], 12[C], 4[O],
VAL126CG21421[N], 9[C], 4[O],
VAL126CG1624[C], 2[O],
SER127OG2022[N], 13[C], 5[O],
TYR128CG321[N], 2[C],
TYR128CD1621[N], 5[C],
TYR128CE2624[C], 1[O], 1[N],
TYR128CE1921[O], 7[C], 1[N],
TYR128CD2322[C], 1[N],
TYR128CZ826[C], 1[O], 1[N],
ASN171OD1821[O], 6[C], 1[N],
ASN171CG821[N], 1[O], 6[C],
ASN171ND2921[N], 6[C], 2[O],
SER174OG121[C],
ASN175OD11221[N], 8[C], 3[O],
ASN175CG1523[O], 10[C], 2[N],
ASN175ND21924[O], 13[C], 2[N],
PRO176CD221[C], 1[O],
ASP203OD11128[C], 2[O], 1[N],
ASP203CG1128[C], 2[O], 1[N],
ASP203OD21321[P], 8[C], 3[O], 1[N],
ILE205CG11622[N], 1[P], 8[C], 5[O],
ILE205CD11621[P], 8[C], 5[O], 2[N],
ILE205CG21621[P], 8[C], 5[O], 2[N],
TYR206CE21522[N], 10[C], 3[O],
TYR206CD11122[N], 7[C], 2[O],
TYR206CE11622[N], 10[C], 4[O],
TYR206CG1022[O], 7[C], 1[N],
TYR206CD21122[N], 2[O], 7[C],
TYR206CZ1722[N], 11[C], 4[O],
ILE233CG2921[P], 4[C], 3[O], 1[N],
ILE233CG1221[C], 1[N],
ILE233CD1221[N], 1[C],
VAL236CG2322[O], 1[P],
SER237OG1121[N], 4[O], 5[C], 1[P],
LYS238NZ2522[N], 9[O], 13[C], 1[P],
LYS238CG1722[N], 6[O], 8[C], 1[P],
LYS238CE2529[O], 13[C], 1[P], 2[N],
LYS238CD1922[N], 1[P], 10[C], 6[O],
THR243OG1321[P], 2[O],
THR243CG21526[O], 7[C], 1[P], 1[N],
ARG246CD521[P], 4[O],
ARG246CG423[O], 1[P],
ARG246NE721[P], 1[C], 5[O],
ARG246CZ1025[O], 4[C], 1[P],
ILE247CG2121[O],
PHE323CD2222[O],
PHE323CE2724[C], 2[O], 1[N],
PHE323CZ821[N], 5[C], 2[O],
TYR324CD1621[N], 3[O], 2[C],
TYR324CE21121[N], 7[C], 3[O],
TYR324CE11121[N], 4[O], 6[C],
TYR324CD21023[O], 6[C], 1[N],
TYR324CZ1324[O], 8[C], 1[N],
TYR324CG423[O], 1[C],
VAL357CG2121[O],
VAL357CG1121[O],
PHE362CD2121[O],
PHE362CG121[O],
PHE362CE2322[O], 1[C],
PHE362CD1322[O], 1[C],
PHE362CE1623[C], 3[O],
PHE362CZ422[O], 2[C],
ARG369CG222[O],
ARG369NE522[C], 3[O],
ARG369CZ921[N], 4[O], 4[C],
ARG369CD423[O], 1[C],
SER371OG121[O],
Total = 94



Download csv file of statistical distribution of contacts