Binding Site Information :
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Information extracted from the bests complexes created by comparative docking.



Prediction Binding Site :


Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: AMP_A_2(3NZT) / Model_15(3NZT/A) = [5.5] Download1161.5322.05MSQPTTPSQSVIPAWVDSSLLQGMLRGIERESLRMQSNGFLSQELHPKALGSALTHPKITTDYSEALMEFITSPQPTIGDALHELTDIHAVVHRHLENGEKLWPLSMPCTLDDNEERIRLAQYGTSNIGRFKTLYRRGLGIRYGRRMQTISGVHYNLSFPDSLFSALQAHETDEKLKALSLQDYRSHRYFGLIRNFIRLTPLVMFLVGASPSVCHCFLTGHEHHLLPLIKGSYYLPYATALRMGRLGYQNSAQKSLGIHYNNLTDYLDGLQKAVHSPYPPFSRLGLNDASGEPLQINDHVLQIENEYYSLVRPKQVPQAGETPSQALKNRGVGYVELRAVDVNPYSAIGVNETTAGFLEALALYCLLSDSPELLCPEQDLIEKNQTEVVNRGRAPNATITDLNGSYHIEDWARQHISKMQDCARLLDQTYATDLYSSALAVMQERIDEVDETLSAHVIDDTLKHGGTWSFGSHMAQLHAETYEKHEISAETLQYFEQLAVQSLQQQEQLEQDSQISFDQYLEQYR
Complex: ADP_A_12(1VA6) / Model_1(1VA6/A) = [5.4] Download1076.5211.24MSQPTTPSQSVIPAWVDSSLLQGMLRGIERESLRMQSNGFLSQELHPKALGSALTHPKITTDYSEALMEFITSPQPTIGDALHELTDIHAVVHRHLENGEKLWPLSMPCTLDDNEERIRLAQYGTSNIGRFKTLYRRGLGIRYGRRMQTISGVHYNLSFPDSLFSALQAHETDEKLKALSLQDYRSHRYFGLIRNFIRLTPLVMFLVGASPSVCHCFLTGHEHHLLPLIKGSYYLPYATALRMGRLGYQNSAQKSLGIHYNNLTDYLDGLQKAVHSPYPPFSRLGLNDASGEPLQINDHVLQIENEYYSLVRPKQVPQAGETPSQALKNRGVGYVELRAVDVNPYSAIGVNETTAGFLEALALYCLLSDSPELLCPEQDLIEKNQTEVVNRGRAPNATITDLNGSYHIEDWARQHISKMQDCARLLDQTYATDLYSSALAVMQERIDEVDETLSAHVIDDTLKHGGTWSFGSHMAQLHAETYEKHEISAETLQYFEQLAVQSLQQQEQLEQDSQISFDQYLEQYR
Consensus
[pKd Mean = 5.45]		-1119
(s=42)		16
(s=5)		MSQPTTPSQSVIPAWVDSSLLQGMLRGIERESLRMQSNGFLSQELHPKALGSALTHPKITTDYSEALMEFITSPQPTIGDALHELTDIHAVVHRHLENGEKLWPLSMPCTLDDNEERIRLAQYGTSNIGRFKTLYRRGLGIRYGRRMQTISGVHYNLSFPDSLFSALQAHETDEKLKALSLQDYRSHRYFGLIRNFIRLTPLVMFLVGASPSVCHCFLTGHEHHLLPLIKGSYYLPYATALRMGRLGYQNSAQKSLGIHYNNLTDYLDGLQKAVHSPYPPFSRLGLNDASGEPLQINDHVLQIENEYYSLVRPKQVPQAGETPSQALKNRGVGYVELRAVDVNPYSAIGVNETTAGFLEALALYCLLSDSPELLCPEQDLIEKNQTEVVNRGRAPNATITDLNGSYHIEDWARQHISKMQDCARLLDQTYATDLYSSALAVMQERIDEVDETLSAHVIDDTLKHGGTWSFGSHMAQLHAETYEKHEISAETLQYFEQLAVQSLQQQEQLEQDSQISFDQYLEQYR



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]
GLY23O121[N],
MET24CB221[N], 1[C],
MET24C925[N], 4[C],
MET24CA422[C], 2[N],
MET24O422[N], 2[C],
LEU25CB2422[O], 10[N], 12[C],
LEU25CG1828[C], 10[N],
LEU25CD120210[N], 10[C],
LEU25N1428[C], 6[N],
LEU25C24210[N], 12[C], 2[O],
LEU25CD21428[C], 6[N],
LEU25CA1828[C], 10[N],
LEU25O24210[N], 12[C], 2[O],
ARG26CG821[O], 4[N], 3[C],
ARG26CZ121[C],
ARG26CB2023[O], 6[N], 11[C],
ARG26CA33217[C], 10[N], 6[O],
ARG26N27210[N], 14[C], 3[O],
ARG26NE121[C],
ARG26C34218[C], 10[N], 6[O],
ARG26CD523[N], 2[C],
ARG26O34218[C], 10[N], 6[O],
GLY27N38210[N], 20[C], 8[O],
GLY27C3328[O], 18[C], 7[N],
GLY27O3127[O], 18[C], 6[N],
GLY27CA3628[O], 8[N], 20[C],
ILE28CB1228[C], 4[O],
ILE28O21210[C], 1[P], 10[O],
ILE28CG1624[O], 2[C],
ILE28CD1222[O],
ILE28N2824[N], 16[C], 8[O],
ILE28CG2222[O],
ILE28C20210[C], 1[P], 9[O],
ILE28CA22210[C], 4[N], 8[O],
GLU29CB25213[O], 2[P], 10[C],
GLU29CG2228[C], 2[P], 1[N], 11[O],
GLU29N22210[O], 10[C], 2[P],
GLU29C923[C], 1[P], 5[O],
GLU29O525[O],
GLU29OE220211[O], 2[P], 6[C], 1[N],
GLU29CA2422[P], 10[C], 12[O],
GLU29OE12423[P], 8[C], 13[O],
GLU29CD2128[C], 2[P], 11[O],
ARG30N424[O],
GLU31OE2423[O], 1[P],
HIS56O121[O],
PRO57C421[P], 3[O],
PRO57CG221[O], 1[P],
PRO57CA221[O], 1[P],
PRO57O19210[O], 7[C], 2[P],
PRO57CD121[O],
PRO57CB524[O], 1[P],
PRO57N121[O],
LYS58NZ825[O], 2[C], 1[P],
LYS58CE523[O], 2[C],
LYS58CA121[O],
LYS58N121[O],
LYS58CD421[C], 3[O],
LYS58O222[O],
THR60OG1121[O],
THR60CB222[O],
THR60CG2423[O], 1[P],
THR61O121[O],
ASP62OD1423[O], 1[P],
ASP62CG121[O],
GLU69O121[O],
GLU69CA121[O],
GLU69C121[O],
GLU69OE21424[C], 2[P], 8[O],
GLU69CD922[P], 7[O],
GLU69CB321[P], 2[O],
GLU69CG822[P], 6[O],
GLU69OE1927[O], 2[P],
PHE70C721[P], 2[C], 4[O],
PHE70O921[P], 4[C], 4[O],
PHE70CA121[O],
PHE70N121[O],
ILE71CB29210[C], 3[P], 16[O],
ILE71CA2422[P], 10[C], 12[O],
ILE71C23211[O], 2[P], 10[C],
ILE71N1326[C], 1[P], 6[O],
ILE71CD125214[O], 3[P], 8[C],
ILE71CG233212[C], 3[P], 2[N], 16[O],
ILE71CG126215[O], 3[P], 8[C],
ILE71O2029[O], 9[C], 2[P],
THR72CG2824[C], 4[O],
THR72OG12224[N], 11[C], 7[O],
THR72C28210[O], 14[C], 1[P], 3[N],
THR72O38213[O], 6[N], 17[C], 2[P],
THR72CB1228[C], 4[O],
THR72N22210[C], 1[P], 11[O],
THR72CA2021[N], 10[C], 9[O],
SER73N1626[O], 1[P], 7[C], 2[N],
SER73CB1422[N], 1[P], 6[C], 5[O],
SER73C2126[O], 4[N], 10[C], 1[P],
SER73O18210[C], 4[N], 4[O],
SER73OG422[C], 2[O],
SER73CA1826[O], 3[N], 8[C], 1[P],
PRO74CG2327[O], 1[P], 10[C], 5[N],
PRO74CB2025[N], 10[C], 5[O],
PRO74C1528[C], 5[N], 2[O],
PRO74CA1925[O], 5[N], 9[C],
PRO74N2226[O], 1[P], 10[C], 5[N],
PRO74CD2327[O], 1[P], 10[C], 5[N],
PRO74O1327[C], 5[N], 1[O],
GLN75CA421[C], 2[N], 1[O],
GLN75CD121[O],
GLN75C322[N], 1[C],
GLN75CG121[O],
GLN75O623[C], 2[N], 1[O],
GLN75CB121[O],
GLN75NE2121[O],
GLN75N1321[O], 7[C], 5[N],
PRO76CG422[O], 2[C],
PRO76N1121[N], 6[C], 4[O],
PRO76CB523[C], 2[O],
PRO76CD422[C], 2[O],
PRO76O1323[N], 7[C], 3[O],
PRO76CA1324[O], 2[N], 7[C],
PRO76C1523[O], 9[C], 3[N],
THR77CG21723[O], 5[N], 9[C],
THR77CA1823[O], 10[C], 5[N],
THR77O1428[C], 5[N], 1[O],
THR77C1623[O], 8[C], 5[N],
THR77OG11925[N], 10[C], 4[O],
THR77N18210[C], 5[N], 3[O],
THR77CB18210[C], 5[N], 3[O],
ILE78C521[O], 2[C], 2[N],
ILE78CA721[O], 4[C], 2[N],
ILE78O821[O], 3[N], 4[C],
ILE78CB121[O],
ILE78CG2121[O],
ILE78N1522[O], 5[N], 8[C],
ALA81CB121[O],
GLU84CD521[N], 1[C], 3[O],
GLU84CG222[O],
GLU84OE21126[C], 1[N], 4[O],
GLU84OE1724[O], 2[C], 1[N],
HIS154CE1621[P], 5[O],
HIS154CD2322[O], 1[P],
HIS154N121[O],
HIS154NE2321[P], 2[O],
HIS154O1427[O], 7[C],
HIS154CG822[P], 6[O],
HIS154ND1926[O], 2[P], 1[C],
HIS154C923[C], 6[O],
HIS154CB1624[C], 2[P], 10[O],
HIS154CA421[C], 3[O],
TYR155CE2121[C],
TYR155CA924[O], 3[C], 2[N],
TYR155N521[C], 4[O],
TYR155O1227[C], 2[N], 3[O],
TYR155C18210[C], 4[N], 4[O],
TYR155CZ121[C],
ASN156C3526[O], 10[N], 19[C],
ASN156N3228[O], 6[N], 18[C],
ASN156ND247217[O], 3[P], 19[C], 8[N],
ASN156CB43210[N], 3[P], 20[C], 10[O],
ASN156CG47216[O], 8[N], 20[C], 3[P],
ASN156O34210[N], 18[C], 6[O],
ASN156OD146220[C], 3[P], 8[N], 15[O],
ASN156CA37220[C], 8[N], 9[O],
LEU157O2321[O], 10[N], 12[C],
LEU157CB1224[N], 8[C],
LEU157C24210[N], 12[C], 2[O],
LEU157CG824[C], 4[N],
LEU157N3325[O], 10[N], 18[C],
LEU157CD1522[N], 3[C],
LEU157CD2422[C], 2[N],
LEU157CA2422[O], 12[C], 10[N],
SER158OG22210[N], 12[C],
SER158CA18210[N], 8[C],
SER158CB20210[N], 10[C],
SER158C1426[N], 8[C],
SER158N22210[N], 12[C],
SER158O1426[N], 8[C],
PHE159CA422[N], 2[C],
PHE159N925[N], 4[C],
PHE159O824[C], 4[N],
PHE159C424[N],
ASP161CG121[N],
ASP161OD1322[N], 1[C],
ASP161OD2121[N],
TYR189CE2121[N],
TYR189CE1121[N],
TYR189CZ622[C], 4[N],
ASN305CB322[O], 1[P],
ASN305CG321[P], 2[O],
ASN305C121[O],
ASN305O121[O],
ASN305OD1121[O],
ASN305CA121[O],
ASN305ND2521[P], 4[O],
ARG312NE524[O], 1[P],
ARG312CB121[O],
ARG312CZ521[P], 4[O],
ARG312CD321[P], 2[O],
ARG312CG222[O],
PRO313O121[O],
LYS314O1325[N], 8[C],
LYS314CB2827[O], 6[N], 14[C], 1[P],
LYS314C825[C], 3[N],
LYS314CE2026[C], 3[P], 11[O],
LYS314CA121[O],
LYS314NZ1823[P], 4[C], 11[O],
LYS314CD24211[O], 2[N], 9[C], 2[P],
LYS314CG1928[C], 1[P], 3[N], 7[O],
GLN315CD222[N],
GLN315O823[O], 2[N], 1[P], 2[C],
GLN315OE1521[C], 4[N],
GLN315C1021[P], 3[C], 3[N], 3[O],
GLN315N521[O], 2[N], 2[C],
GLN315CA824[C], 3[N], 1[O],
GLN315NE2422[N], 2[C],
VAL316CB2226[N], 1[P], 10[C], 5[O],
VAL316CG11425[O], 3[N], 1[P], 5[C],
VAL316N1724[O], 6[N], 1[P], 6[C],
VAL316CA1725[O], 6[C], 1[P], 5[N],
VAL316O222[O],
VAL316C621[P], 1[C], 1[N], 3[O],
VAL316CG239218[C], 1[P], 10[N], 10[O],
PRO317O322[O], 1[P],
PRO317C121[O],
PRO317CB121[O],
PRO317CG621[P], 5[O],
PRO317CD1027[O], 2[C], 1[P],
PRO317CA121[O],
PRO317N421[P], 3[O],
PRO323CB121[O],
PRO323CG121[O],
GLY333CA1526[N], 9[C],
GLY333N723[C], 4[N],
GLY333C20210[C], 10[N],
GLY333O20210[C], 10[N],
TYR334C23211[C], 10[N], 2[O],
TYR334CD14029[O], 20[C], 1[P], 10[N],
TYR334O19210[N], 9[C],
TYR334N20210[N], 10[C],
TYR334CE248215[O], 10[N], 20[C], 3[P],
TYR334CB29210[N], 16[C], 3[O],
TYR334CZ50210[N], 3[P], 20[C], 17[O],
TYR334CD243220[C], 1[P], 10[N], 12[O],
TYR334CA24210[N], 12[C], 2[O],
TYR334CG3928[O], 20[C], 1[P], 10[N],
TYR334CE148215[O], 3[P], 20[C], 10[N],
VAL335CG2121[C],
VAL335N23210[N], 11[C], 2[O],
VAL335C1826[N], 10[C], 2[O],
VAL335CA1127[C], 4[N],
VAL335O2322[O], 7[N], 14[C],
GLU336N822[N], 3[C], 3[O],
GLU336CD1522[P], 4[C], 9[O],
GLU336CB1526[C], 2[P], 7[O],
GLU336OE219211[O], 2[P], 6[C],
GLU336OE11422[P], 4[C], 8[O],
GLU336CG1625[C], 2[P], 9[O],
GLU336O121[O],
GLU336C121[O],
GLU336CA1224[O], 2[N], 5[C], 1[P],
LEU337N121[O],
LEU337O121[O],
ARG338NE222[O],
ARG338CZ421[P], 3[O],
ARG338CD321[P], 2[O],
ARG338CB121[O],
ARG338CG321[P], 2[O],
Total = 266



Download csv file of statistical distribution of contacts