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 :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: PGZ_A_3(3ZXE) / Model_14(3ZXE/A) = [4.2] Download1318.01-7.56MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
Complex: LSE_B_6(3WLU) / Model_46(3WLU/B) = [4.2] Download946.07-13.73MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
Complex: 50G_A_3(4UW3) / Model_1(4UW3/A) = [4.1] Download1047.08-15.79MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
Complex: LBT_A_2(3I8T) / Model_15(3I8T/A) = [4.0] Download870.05-16.71MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
Complex: 5GO_A_5(5DUW) / Model_39(5DUW/A) = [3.8] Download1126.37-15.79MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
Consensus
[pKd Mean = 4.06]
-1061
(s=155)
-13
(s=3)
MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF



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]
PRO5CG171[C],
PRO5CD171[C],
ARG32NE7771[P], 37[O], 2[S], 4[N], 33[C],
ARG32CG2578[C], 2[N], 15[O],
ARG32CD8374[N], 2[S], 36[C], 1[P], 40[O],
ARG32CZ11674[N], 2[S], 62[C], 1[P], 47[O],
HIS34CE137718[C], 1[S], 1[N], 17[O],
HIS34NE232715[O], 1[N], 1[S], 15[C],
HIS34ND138718[C], 1[S], 1[N], 18[O],
HIS34CG3971[S], 1[N], 20[C], 17[O],
HIS34CD234715[C], 1[S], 1[N], 17[O],
ASN36OD131715[O], 14[C], 1[N], 1[S],
ASN36ND22179[O], 10[C], 1[N], 1[S],
ASN36CG871[S], 5[C], 2[O],
HIS50CG79731[O], 46[C], 1[N], 1[S],
HIS50CE195750[C], 1[S], 3[N], 41[O],
HIS50NE2106749[O], 1[P], 51[C], 2[S], 3[N],
HIS50ND18271[S], 1[N], 49[C], 31[O],
HIS50CD297747[C], 1[S], 3[N], 46[O],
ASN52ND273744[C], 1[S], 2[N], 26[O],
ASN52OD1116749[O], 1[P], 60[C], 4[N], 2[S],
ASN52CG101747[C], 1[S], 4[N], 49[O],
ARG54NE129771[C], 4[N], 2[S], 51[O], 1[P],
ARG54CG41716[C], 3[N], 22[O],
ARG54CD113744[O], 4[N], 1[S], 64[C],
ARG54CZ155764[O], 1[P], 83[C], 2[S], 5[N],
ASP56OD1572[N], 1[C], 2[O],
ASP56OD21275[O], 1[N], 6[C],
ASP56CG573[C], 2[O],
THR57OG12676[N], 15[C], 5[O],
THR57CG242722[C], 8[N], 12[O],
SER58OG272[C],
GLU59OE248717[O], 6[N], 25[C],
GLU59CG1275[C], 3[N], 4[O],
GLU59CD30711[O], 5[N], 14[C],
GLU59OE128714[C], 6[N], 8[O],
VAL61CG1104741[O], 4[N], 1[S], 58[C],
VAL61CG292736[O], 3[N], 1[S], 52[C],
ASN63CG60726[O], 34[C],
ASN63ND2104739[O], 63[C], 1[N], 1[S],
ASN63OD135721[C], 14[O],
LYS65CD26719[C], 1[N], 1[S], 5[O],
LYS65CG272[O],
LYS65CE974[O], 1[S], 4[C],
LYS65NZ1976[O], 1[N], 1[S], 11[C],
SER69OG171[O],
TRP70CE211773[N], 2[S], 61[C], 1[P], 50[O],
TRP70NE112772[S], 3[N], 66[C], 1[P], 54[O],
TRP70CD1130766[C], 3[N], 2[S], 57[O], 1[P],
TRP70CZ387746[C], 1[S], 1[N], 39[O],
TRP70CD2115749[O], 1[P], 60[C], 2[S], 3[N],
TRP70CG120752[O], 3[N], 2[S], 63[C],
TRP70CZ210972[S], 3[N], 53[C], 1[P], 50[O],
TRP70CE399746[O], 2[N], 2[S], 49[C],
GLU73OE2154782[C], 8[N], 1[S], 61[O], 1[P],
GLU73CD145754[O], 8[N], 1[S], 82[C],
GLU73OE114871[S], 8[N], 84[C], 55[O],
GLU73CG132749[O], 76[C], 6[N], 1[S],
ARG75CD2271[N], 11[C], 10[O],
ARG75CG13710[O], 3[C],
ARG75CZ71728[O], 34[C], 9[N],
ARG75NE4674[N], 22[C], 20[O],
GLU123OE2474[C],
GLU123CD272[C],
Total = 64



Download csv file of statistical distribution of contacts