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 :C2_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 C2_S1
Complex: GNP_A_5(3R9X) / Model_66(3R9X/A) = [10.1] Download914.4917.62MTFKSGFVAILGRPNVGKSTFLNHVMGQKIAIMSDKAQTTRNKIMGIYTTDKEQIVFIDTPGIHKPKTALGDFMVESAYSTLREVDTVLFMVPADEARGKGDDMIIERLKAAKVPVILVVNKIDKVHPDQLLSQIDDFRNQMDFKEIVPISALQGNNVSRLVDILSENLDEGFQYFPSDQITDHPERFLVSEMVREKVLHLTREEIPHSVAVVVDSMKRDEETDKVHIRATIMVERDSQKGIIIGKGGAMLKKIGSMARRDIELMLGDKVFLETWVKVKKNWRDKKLDLADFGYNEREY
Complex: GDP_B_10(3IEU) / Model_21(3IEU/B) = [8.0] Download1265.4019.32MTFKSGFVAILGRPNVGKSTFLNHVMGQKIAIMSDKAQTTRNKIMGIYTTDKEQIVFIDTPGIHKPKTALGDFMVESAYSTLREVDTVLFMVPADEARGKGDDMIIERLKAAKVPVILVVNKIDKVHPDQLLSQIDDFRNQMDFKEIVPISALQGNNVSRLVDILSENLDEGFQYFPSDQITDHPERFLVSEMVREKVLHLTREEIPHSVAVVVDSMKRDEETDKVHIRATIMVERDSQKGIIIGKGGAMLKKIGSMARRDIELMLGDKVFLETWVKVKKNWRDKKLDLADFGYNEREY
Consensus
[pKd Mean = 9.05]
-1089
(s=175)
18
(s=0)
MTFKSGFVAILGRPNVGKSTFLNHVMGQKIAIMSDKAQTTRNKIMGIYTTDKEQIVFIDTPGIHKPKTALGDFMVESAYSTLREVDTVLFMVPADEARGKGDDMIIERLKAAKVPVILVVNKIDKVHPDQLLSQIDDFRNQMDFKEIVPISALQGNNVSRLVDILSENLDEGFQYFPSDQITDHPERFLVSEMVREKVLHLTREEIPHSVAVVVDSMKRDEETDKVHIRATIMVERDSQKGIIIGKGGAMLKKIGSMARRDIELMLGDKVFLETWVKVKKNWRDKKLDLADFGYNEREY



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]
ILE10CG2424[O],
ARG13CG222[O],
PRO14CG1221[N], 8[O], 3[P],
PRO14CD1127[O], 1[N], 3[P],
ASN15ND238213[C], 5[P], 3[N], 17[O],
ASN15OD139221[O], 2[N], 11[C], 5[P],
ASN15CG40211[C], 5[P], 21[O], 3[N],
VAL16CG11421[N], 9[O], 1[C], 3[P],
VAL16CG22722[N], 16[O], 5[P], 4[C],
LYS18CE2021[N], 14[O], 5[P],
LYS18CD1821[N], 12[O], 5[P],
LYS18CG2225[P], 1[N], 16[O],
LYS18NZ2421[N], 16[O], 5[P], 2[C],
SER19OG24216[O], 1[N], 2[C], 5[P],
THR20OG15429[N], 21[O], 4[P], 20[C],
THR20CG24822[P], 20[C], 18[O], 8[N],
PHE21CG121[N],
PHE21CD1121[N],
ASN23OD1121[O],
ASN23ND2524[O], 1[P],
ASN23CG222[O],
HIS24CE11125[C], 3[O], 3[N],
HIS24CG221[N], 1[O],
HIS24ND1823[C], 2[N], 3[O],
HIS24NE2622[O], 1[N], 3[C],
ILE32CD1121[O],
ILE32CG1222[O],
MET33SD3323[P], 14[C], 3[N], 13[O],
MET33CE2129[O], 2[N], 9[C], 1[P],
MET33CG2823[N], 12[O], 3[P], 10[C],
SER34OG1424[C], 3[P], 6[O], 1[N],
ASP35CG724[C], 3[O],
ASP35OD2321[O], 2[C],
ASP35OD1521[O], 4[C],
LYS36CG121[O],
GLN38OE1321[P], 2[O],
GLN38CD421[P], 3[O],
GLN38CG322[O], 1[P],
GLN38NE2322[O], 1[P],
THR39OG117210[O], 1[N], 3[P], 3[C],
THR39CG21321[N], 8[O], 1[C], 3[P],
THR40OG11329[O], 1[N], 3[P],
THR40CG2821[N], 5[O], 2[P],
ARG41CG222[O],
ILE44CD1222[O],
ILE44CG1121[O],
MET45CE121[O],
ASP59CG1123[P], 7[O], 1[N],
ASP59OD11223[P], 8[O], 1[N],
ASP59OD21123[P], 1[N], 7[O],
THR60OG1521[P], 4[O],
PRO61CG423[O], 1[P],
PRO61CD423[O], 1[P],
HIS64ND1121[O],
HIS64CE1121[O],
MET74CE423[O], 1[P],
MET74SD121[O],
MET91SD1923[C], 4[P], 2[N], 10[O],
MET91CE1528[O], 2[N], 3[C], 2[P],
MET91CG621[N], 4[O], 1[P],
ASP95CG1728[C], 5[O], 4[N],
ASP95OD12225[N], 6[O], 2[P], 9[C],
ASP95OD21822[P], 8[C], 4[N], 4[O],
GLU96OE2623[N], 3[C],
GLU96CD321[C], 2[N],
GLU96CG522[N], 1[O], 2[C],
GLU96OE1121[N],
ASN121OD12523[O], 10[N], 12[C],
ASN121CG31213[C], 8[O], 10[N],
ASN121ND24724[P], 19[C], 14[O], 10[N],
LYS122NZ53211[N], 18[O], 20[C], 4[P],
LYS122CG3828[O], 10[N], 20[C],
LYS122CD43210[N], 12[O], 1[P], 20[C],
LYS122CE52218[O], 10[N], 4[P], 20[C],
ILE123CD1121[O],
ILE123CG2222[O],
ILE123CG1622[N], 2[O], 2[C],
ASP124CG22210[N], 2[O], 10[C],
ASP124OD124212[C], 10[N], 2[O],
ASP124OD224212[C], 10[N], 2[O],
LYS125CE22210[C], 9[N], 3[O],
LYS125CD2423[O], 10[N], 11[C],
LYS125NZ22211[C], 3[O], 8[N],
LYS125CG2423[O], 10[N], 11[C],
ILE150CD1824[C], 2[N], 2[O],
ILE150CG1824[C], 2[O], 2[N],
ILE150CG2121[O],
SER151OG22210[N], 2[O], 10[C],
LEU153CG3126[O], 10[N], 15[C],
LEU153CD134217[C], 10[N], 7[O],
LEU153CD232210[N], 6[O], 16[C],
GLN154CD1125[N], 2[O], 4[C],
GLN154NE21326[C], 5[N], 2[O],
GLN154OE1421[C], 2[N], 1[O],
GLN154CG1422[O], 5[N], 7[C],
ASN156ND2121[O],
VAL158CG2121[O],
GLU196OE2121[O],
HIS200NE2322[O], 1[C],
HIS200CE1523[O], 2[C],
HIS200ND1221[O], 1[C],
MET233SD222[O],
LYS279CE121[O],
LYS279CD121[O],
LYS279NZ121[O],
LYS279CG222[O],
LYS280CE121[N],
Total = 107



Download csv file of statistical distribution of contacts