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 :C5_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 C5_S1
Complex: PEP_A_4(1OFA) / Model_112(1OFA/A) = [5.3] Download256.37-1.08MVFTAKSSKINIEEVRALSKLEGQALERKSQRDQELEAIIRGEDQRILLVIGPCSSDNEEAVLEYANRLAVLQEEVADRIFMVMRVYTAKPRTNGDGYKGLIHQPNATEAPSLINGIKAVRHLHYRVITETGMTTADEMLYPENLPLVDDLISYMAVGARSVEDQQHRFVASGAGFSTGFKNPTSGNLNVMFNGIYAAQNKQSFLFLGKEVETTGNPLSHAILRGALNEYGKNIPNYYYDNLIDTIAQYEKMGLENPFIIIDTNHDNSGKQYIEQIRIVRQTLINRAWNEKIKQFVRGFMIESYLEDGRQNEPEVFGKSITDPCLGWDNTEALVREIYKTLGE
Complex: PGA_A_3(1OFO) / Model_109(1OFO/A) = [3.9] Download304.725.93MVFTAKSSKINIEEVRALSKLEGQALERKSQRDQELEAIIRGEDQRILLVIGPCSSDNEEAVLEYANRLAVLQEEVADRIFMVMRVYTAKPRTNGDGYKGLIHQPNATEAPSLINGIKAVRHLHYRVITETGMTTADEMLYPENLPLVDDLISYMAVGARSVEDQQHRFVASGAGFSTGFKNPTSGNLNVMFNGIYAAQNKQSFLFLGKEVETTGNPLSHAILRGALNEYGKNIPNYYYDNLIDTIAQYEKMGLENPFIIIDTNHDNSGKQYIEQIRIVRQTLINRAWNEKIKQFVRGFMIESYLEDGRQNEPEVFGKSITDPCLGWDNTEALVREIYKTLGE
Consensus
[pKd Mean = 4.60]		-280
(s=24)		2
(s=3)		MVFTAKSSKINIEEVRALSKLEGQALERKSQRDQELEAIIRGEDQRILLVIGPCSSDNEEAVLEYANRLAVLQEEVADRIFMVMRVYTAKPRTNGDGYKGLIHQPNATEAPSLINGIKAVRHLHYRVITETGMTTADEMLYPENLPLVDDLISYMAVGARSVEDQQHRFVASGAGFSTGFKNPTSGNLNVMFNGIYAAQNKQSFLFLGKEVETTGNPLSHAILRGALNEYGKNIPNYYYDNLIDTIAQYEKMGLENPFIIIDTNHDNSGKQYIEQIRIVRQTLINRAWNEKIKQFVRGFMIESYLEDGRQNEPEVFGKSITDPCLGWDNTEALVREIYKTLGE



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]
VAL50CG1222[O],
CYS54SG1125[C], 6[O],
ARG85CZ1225[C], 6[O], 1[P],
ARG85CG622[C], 4[O],
ARG85NE1125[C], 6[O],
ARG85CD723[C], 4[O],
TYR87CZ1325[C], 8[O],
TYR87CD21522[P], 8[O], 5[C],
TYR87CD1824[C], 4[O],
TYR87CE21629[O], 2[P], 5[C],
TYR87CE1925[C], 4[O],
TYR87CG925[C], 4[O],
LYS90CE1425[C], 8[O], 1[P],
LYS90CG422[C], 2[O],
LYS90CD925[C], 4[O],
LYS90NZ17210[O], 2[P], 5[C],
PRO91CD1822[P], 11[O], 5[C],
PRO91CG1925[C], 2[P], 12[O],
ASP137OD1222[O],
GLU138OE11925[C], 2[P], 12[O],
GLU138CD1925[C], 12[O], 2[P],
GLU138OE219212[O], 2[P], 5[C],
GLU138CG1525[C], 8[O], 2[P],
LEU140CD2121[C],
VAL157CG1222[O],
ARG160CD1323[C], 2[P], 8[O],
ARG160CZ1525[C], 8[O], 2[P],
ARG160NE1322[P], 8[O], 3[C],
ARG160CG1127[O], 2[P], 2[C],
SER161OG222[O],
LYS181NZ1925[C], 12[O], 2[P],
LYS181CG19212[O], 2[P], 5[C],
LYS181CE1925[C], 12[O], 2[P],
LYS181CD1925[C], 2[P], 12[O],
ASN182ND2222[O],
ASN182CG222[O],
ASN182OD1222[O],
THR184CG2927[O], 2[P],
THR184OG1121[O],
ILE222CG2726[O], 1[P],
ILE222CD1626[O],
ARG224CD1523[C], 2[P], 10[O],
ARG224CZ1725[C], 2[P], 10[O],
ARG224CG1722[P], 10[O], 5[C],
ARG224NE1725[C], 10[O], 2[P],
ASP262OD21922[P], 12[O], 5[C],
ASP262CG1925[C], 2[P], 12[O],
ASP262OD116210[O], 2[P], 4[C],
ASN264ND2523[O], 2[C],
ASN264OD11725[C], 10[O], 2[P],
ASN264CG1024[C], 6[O],
HIS265CG19212[O], 2[P], 5[C],
HIS265ND11925[C], 2[P], 12[O],
HIS265CD21922[P], 12[O], 5[C],
HIS265NE21922[P], 12[O], 5[C],
HIS265CE11925[C], 12[O], 2[P],
ASP266OD1725[O], 2[P],
ASP266OD21022[P], 8[O],
ASP266CG826[O], 2[P],
MET300SD1722[P], 10[O], 5[C],
MET300CE1224[C], 8[O],
MET300CG1024[C], 6[O],
GLU302OE11328[O], 5[C],
GLU302CD1525[C], 2[P], 8[O],
GLU302OE21625[C], 2[P], 9[O],
GLU302CG1126[O], 5[C],
THR321OG1222[O],
ASP322CG1425[C], 8[O], 1[P],
ASP322OD119212[O], 2[P], 5[C],
ASP322OD21025[C], 5[O],
Total = 70



Download csv file of statistical distribution of contacts