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: PCP_B_11(1ECC) / Model_24(1ECC/B) = [7.3] Download511.6720.60MTYEVKSLNEECGVFGIWGHPDAAKLTYFGLHSLQHRGQEGAGILSNDQGQLKRHRDMGLLSEVFRNPANLDKLTGTGAIGHVRYATAGEASVDNIQPFLFRFHDMQFGLAHNGNLTNAASLKKELEQRGAIFSATSDSEILAHLIRRSHNPSLMGKIKEALSLVKGGFAYILLFEDKLIAALDPNGFRPLSIGKMANGAVVVSSETCAFEVIGAEWIRDLKPGEIVIIDDEGIQYDSYTDDTQLAVCSMEYIYFARPDSNIHGVNVHTARKRMGAQLAREFKHEADIVVGVPNSSLSAAMGFAEEAGLPNEMGLIKNQYTQRTFIQPTQELREQGVRMKLSAVSGVVKGKRVVMVDDSIVRGTTSRRIVQLLKEAGATEVHVAIGSPALAYPCFYGIDIQTRQELIAANHTVEETRQIIGADSMTYLSIDGLIESIGIETDAPNGGLCVAYFDGDYPTPLYDYEEDYRRSLEEKTSFYK
Complex: PIN_A_4(1ECG) / Model_2(1ECG/A) = [4.6] Download929.6318.65MTYEVKSLNEECGVFGIWGHPDAAKLTYFGLHSLQHRGQEGAGILSNDQGQLKRHRDMGLLSEVFRNPANLDKLTGTGAIGHVRYATAGEASVDNIQPFLFRFHDMQFGLAHNGNLTNAASLKKELEQRGAIFSATSDSEILAHLIRRSHNPSLMGKIKEALSLVKGGFAYILLFEDKLIAALDPNGFRPLSIGKMANGAVVVSSETCAFEVIGAEWIRDLKPGEIVIIDDEGIQYDSYTDDTQLAVCSMEYIYFARPDSNIHGVNVHTARKRMGAQLAREFKHEADIVVGVPNSSLSAAMGFAEEAGLPNEMGLIKNQYTQRTFIQPTQELREQGVRMKLSAVSGVVKGKRVVMVDDSIVRGTTSRRIVQLLKEAGATEVHVAIGSPALAYPCFYGIDIQTRQELIAANHTVEETRQIIGADSMTYLSIDGLIESIGIETDAPNGGLCVAYFDGDYPTPLYDYEEDYRRSLEEKTSFYK
Consensus
[pKd Mean = 5.95]		-720
(s=208)		19
(s=1)		MTYEVKSLNEECGVFGIWGHPDAAKLTYFGLHSLQHRGQEGAGILSNDQGQLKRHRDMGLLSEVFRNPANLDKLTGTGAIGHVRYATAGEASVDNIQPFLFRFHDMQFGLAHNGNLTNAASLKKELEQRGAIFSATSDSEILAHLIRRSHNPSLMGKIKEALSLVKGGFAYILLFEDKLIAALDPNGFRPLSIGKMANGAVVVSSETCAFEVIGAEWIRDLKPGEIVIIDDEGIQYDSYTDDTQLAVCSMEYIYFARPDSNIHGVNVHTARKRMGAQLAREFKHEADIVVGVPNSSLSAAMGFAEEAGLPNEMGLIKNQYTQRTFIQPTQELREQGVRMKLSAVSGVVKGKRVVMVDDSIVRGTTSRRIVQLLKEAGATEVHVAIGSPALAYPCFYGIDIQTRQELIAANHTVEETRQIIGADSMTYLSIDGLIESIGIETDAPNGGLCVAYFDGDYPTPLYDYEEDYRRSLEEKTSFYK



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]
HIS36CG121[O],
HIS36CD2121[O],
GLN39NE2625[O], 1[P],
GLN39OE1121[O],
GLN39CD121[O],
MET250CE222[C],
ILE253CG2624[C], 2[O],
TYR254CE231212[O], 2[N], 14[C], 1[S], 2[P],
TYR254CD230212[O], 13[C], 2[N], 1[S], 2[P],
TYR254CG31213[O], 13[C], 2[N], 1[S], 2[P],
TYR254CZ32213[O], 14[C], 2[N], 2[P], 1[S],
TYR254CD13021[S], 2[P], 13[O], 12[C], 2[N],
TYR254CE13122[P], 1[S], 13[C], 2[N], 13[O],
PHE255CD1121[O],
ARG271NE121[O],
ARG271CZ222[O],
VAL292CG12322[N], 10[C], 8[O], 2[P], 1[S],
VAL292CG2423[C], 1[O],
PRO293CD521[P], 4[O],
PRO293CG323[O],
ASN294CG1127[O], 1[C], 1[S], 2[P],
ASN294OD1725[O], 1[P], 1[S],
ASN294ND21128[O], 2[P], 1[S],
SER295OG2621[N], 10[C], 12[O], 2[P], 1[S],
SER296OG1425[O], 1[N], 6[C], 1[S], 1[P],
LYS317CE1121[P], 1[S], 7[O], 2[C],
LYS317NZ1327[O], 3[C], 1[N], 1[S], 1[P],
LYS317CD1221[C], 8[O], 1[S], 2[P],
LYS317CG821[P], 1[S], 6[O],
THR321CG2121[O],
GLN322OE1121[O],
ARG323CZ1222[C], 8[O], 2[P],
ARG323NE1323[C], 8[O], 2[P],
ARG323CG1328[O], 3[C], 2[P],
ARG323CD1222[P], 8[O], 2[C],
THR324CG21322[P], 8[O], 3[C],
THR324OG122213[O], 6[C], 3[P],
PHE325CG2023[P], 6[C], 11[O],
PHE325CD219211[O], 6[C], 2[P],
PHE325CE21322[P], 6[C], 5[O],
PHE325CD11722[P], 9[O], 6[C],
PHE325CE11426[C], 7[O], 1[P],
PHE325CZ1221[P], 6[C], 5[O],
ILE326CG1721[C], 4[O], 2[P],
ILE326CG2422[O], 1[C], 1[P],
ILE326CD1322[O], 1[P],
GLN327CG322[O], 1[P],
GLN327NE2321[P], 2[O],
GLN327CD222[O],
GLN330NE2421[P], 3[O],
GLN330OE1421[P], 3[O],
GLN330CD322[O], 1[P],
ARG333CG323[O],
ARG333CZ121[O],
ARG333NE421[P], 3[O],
ARG333CD721[C], 5[O], 1[P],
VAL337CG1222[O],
VAL337CG21328[O], 3[C], 2[P],
LYS340CD1222[P], 2[C], 8[O],
LYS340CE1622[P], 5[C], 9[O],
LYS340CG822[P], 6[O],
LYS340NZ1622[P], 10[O], 4[C],
LEU341CD1826[O], 2[P],
LEU341CG323[O],
LEU341CD2622[P], 4[O],
ASP357OD235214[O], 2[N], 14[C], 2[S], 3[P],
ASP357CG3223[P], 2[S], 11[O], 14[C], 2[N],
ASP357OD13621[S], 3[P], 14[C], 2[N], 16[O],
ASP358CG3122[P], 1[S], 12[O], 2[N], 14[C],
ASP358OD134214[O], 2[N], 14[C], 2[P], 2[S],
ASP358OD23221[S], 3[P], 14[C], 2[N], 12[O],
SER359OG31214[C], 2[N], 12[O], 2[P], 1[S],
ILE360CG21727[O], 1[N], 7[C], 1[S], 1[P],
ILE360CG11928[O], 1[N], 8[C], 1[P], 1[S],
ILE360CD1822[C], 1[N], 3[O], 1[P], 1[S],
VAL361CG227213[C], 2[N], 10[O], 1[S], 1[P],
VAL361CG12127[O], 11[C], 1[N], 1[P], 1[S],
ARG362CZ721[S], 1[P], 5[O],
ARG362CG1221[S], 1[P], 7[O], 3[C],
ARG362CD1221[P], 1[S], 7[O], 3[C],
ARG362NE1221[P], 1[S], 7[O], 3[C],
THR364CG21421[P], 1[S], 8[O], 4[C],
THR364OG11321[S], 1[P], 7[O], 4[C],
THR365OG13223[P], 1[S], 12[C], 2[N], 14[O],
THR365CG23121[S], 2[P], 2[N], 12[C], 14[O],
SER366OG1728[O], 1[N], 6[C], 1[P], 1[S],
ILE369CG1222[O],
ILE369CD1923[O], 1[N], 4[C], 1[S],
ILE385CD1925[C], 1[N], 3[O],
ILE385CG2423[C], 1[N],
SER387OG421[N], 3[C],
LEU390CD2521[P], 1[C], 3[O],
LEU390CG121[C],
LEU390CD1822[O], 4[C], 1[N], 1[S],
GLN401CG121[O],
GLN401NE2723[C], 3[O], 1[S],
GLN401CD521[S], 3[O], 1[C],
GLN401OE1521[S], 3[O], 1[C],
LEU406CD2222[O],
ILE407CG2725[O], 1[S], 1[P],
ILE407CG1222[O],
ILE407CD1222[O],
ILE420CG2222[O],
TYR452CZ121[O],
Total = 104



Download csv file of statistical distribution of contacts