Binding Site Information :
Doc...
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: GDP_A_3(3CB2) / Model_41(3CB2/A) = [9.0] Download900.2617.09MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGTYHGDSDLQLDRISVYYNEATGGKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKEAESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVVPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQVFDAKNMMAACDPRHGRYLTVAAVFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPRGLKMAVTFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTEAESNMNDLVSEYQQYQDATAEEEEDFGEEAEEEA
Complex: GTP_A_7(5ND4) / Model_47(5ND4/A) = [6.3] Download689.9621.90MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGTYHGDSDLQLDRISVYYNEATGGKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKEAESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVVPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQVFDAKNMMAACDPRHGRYLTVAAVFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPRGLKMAVTFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTEAESNMNDLVSEYQQYQDATAEEEEDFGEEAEEEA
Consensus
[pKd Mean = 7.65]		-795
(s=105)		19
(s=2)		MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGTYHGDSDLQLDRISVYYNEATGGKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKEAESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVVPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQVFDAKNMMAACDPRHGRYLTVAAVFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPRGLKMAVTFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTEAESNMNDLVSEYQQYQDATAEEEEDFGEEAEEEA



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]
GLN11OE14624[N], 21[O], 5[P], 16[C],
GLN11NE24125[N], 19[O], 5[P], 12[C],
GLN11CG4726[N], 21[O], 5[P], 15[C],
GLN11CD5025[P], 17[C], 6[N], 22[O],
CYS12SG53219[O], 10[N], 20[C], 4[P],
ASN14CG121[O],
ASN14ND2721[P], 6[O],
GLN15CD25210[C], 1[P], 6[O], 8[N],
GLN15NE24023[P], 15[C], 9[N], 13[O],
GLN15OE12127[N], 5[O], 9[C],
GLN15CG22210[C], 5[O], 7[N],
ILE16CG221210[C], 9[N], 2[O],
ILE16CD11622[O], 6[N], 8[C],
ILE16CG11728[C], 2[O], 7[N],
LYS19CE121[O],
LYS19CG322[O], 1[N],
ASP67OD219214[O], 5[P],
ASP67CG1523[P], 12[O],
ASP67OD11825[P], 13[O],
LEU68CD2121[O],
LEU68CD1822[P], 6[O],
LEU68CG621[P], 5[O],
GLU69CD1028[O], 2[P],
GLU69OE2423[O], 1[P],
GLU69OE11825[P], 13[O],
GLU69CG1022[P], 8[O],
THR72CG2423[O], 1[P],
THR72OG11021[N], 8[O], 1[P],
ASN99CG28218[O], 5[C], 5[P],
ASN99ND22926[C], 5[P], 18[O],
ASN99OD13225[P], 9[C], 18[O],
ASN100OD1121[O],
LYS103CE121[O],
LYS103CG121[O],
LYS103CD121[O],
HIS137CG121[O],
HIS137ND1121[O],
SER138OG53220[O], 9[N], 20[C], 4[P],
THR143CG21524[P], 11[O],
THR143OG120215[O], 5[P],
SER145OG15210[O], 1[C], 4[P],
VAL169CG231216[C], 10[N], 5[O],
VAL169CG14021[P], 20[C], 10[N], 9[O],
VAL170CG1121[O],
PRO171CD1227[C], 5[O],
PRO171CG1225[O], 7[C],
SER172OG1124[C], 5[O], 2[N],
VAL175CG1121[O],
SER176OG723[O], 4[C],
ASP177CG1721[P], 7[C], 2[N], 7[O],
ASP177OD22027[O], 3[N], 8[C], 2[P],
ASP177OD11827[O], 1[N], 9[C], 1[P],
THR178OG129216[O], 9[C], 4[P],
THR178CG21427[O], 1[P], 6[C],
VAL180CG2121[O],
GLU181OE21921[N], 10[O], 1[P], 7[C],
GLU181OE11627[O], 9[C],
GLU181CD1628[C], 1[P], 7[O],
GLU181CG1526[O], 8[C], 1[P],
ASN184OD1121[O],
ASN184CG121[O],
ASN184ND21322[C], 1[P], 10[O],
ILE202CG2521[C], 4[N],
ILE202CD1121[N],
ILE202CG1121[N],
ASN204ND23828[O], 10[N], 20[C],
ASN204OD137219[C], 10[N], 8[O],
ASN204CG37219[C], 8[O], 10[N],
LEU207CD11024[C], 6[N],
LEU207CG622[C], 4[N],
LEU207CD2322[N], 1[C],
TYR208CE2721[O], 2[N], 4[C],
TYR208CZ924[C], 4[N], 1[O],
TYR208CD2221[N], 1[O],
TYR208CE1421[O], 2[N], 1[C],
TYR222CZ46210[N], 14[O], 2[P], 20[C],
TYR222CD137218[C], 9[O], 10[N],
TYR222CE246220[C], 2[P], 14[O], 10[N],
TYR222CD240220[C], 1[P], 9[O], 10[N],
TYR222CE141220[C], 10[N], 11[O],
TYR222CG35210[N], 7[O], 18[C],
LEU225CD12223[O], 8[N], 11[C],
LEU225CD2824[C], 4[N],
LEU225CG1528[N], 1[O], 6[C],
ASN226OD12422[O], 10[N], 12[C],
ASN226ND222210[C], 2[O], 10[N],
ASN226CG22210[C], 10[N], 2[O],
LEU228CD2121[N],
VAL229CG1721[O], 4[N], 2[C],
VAL229CG21121[O], 6[N], 4[C],
Total = 90



Download csv file of statistical distribution of contacts