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 :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: ADP_A_4(2WE5) / Model_3(2WE5/A) = [7.2] Download1202.7928.68MANRKIVVALGGNAILSSDPSAKAQQEALVETAKHLVKLIKNGDDLIITHGNGPQVGNLLLQHLASDSEKNPAFPLDSLVAMTEGSIGFWLKNALQNALLDEGIEKNVASVVTQVVVDKNDPAFVNLSKPIGPFYSEEEAKAEAEKSGATFKEDAGRGWRKVVASPKPVDIKEIETIRTLLNNGQVVVAAGGGGIPVVKENNGHLTGVEAVIDKDFASQRLAELVDADLFIVLTGVDYVFVNYNKPNQEKLEHVNVAQLEEYIKQDQFAPGSMLPKVEAAIAFVNGRPEGKAVITSLENLGALIESESGTIIEKG
Complex: ANP_A_5(4JZ7) / Model_5(4JZ7/A) = [6.4] Download1573.2433.00MANRKIVVALGGNAILSSDPSAKAQQEALVETAKHLVKLIKNGDDLIITHGNGPQVGNLLLQHLASDSEKNPAFPLDSLVAMTEGSIGFWLKNALQNALLDEGIEKNVASVVTQVVVDKNDPAFVNLSKPIGPFYSEEEAKAEAEKSGATFKEDAGRGWRKVVASPKPVDIKEIETIRTLLNNGQVVVAAGGGGIPVVKENNGHLTGVEAVIDKDFASQRLAELVDADLFIVLTGVDYVFVNYNKPNQEKLEHVNVAQLEEYIKQDQFAPGSMLPKVEAAIAFVNGRPEGKAVITSLENLGALIESESGTIIEKG
Consensus
[pKd Mean = 6.80]		-1388
(s=185)		30
(s=2)		MANRKIVVALGGNAILSSDPSAKAQQEALVETAKHLVKLIKNGDDLIITHGNGPQVGNLLLQHLASDSEKNPAFPLDSLVAMTEGSIGFWLKNALQNALLDEGIEKNVASVVTQVVVDKNDPAFVNLSKPIGPFYSEEEAKAEAEKSGATFKEDAGRGWRKVVASPKPVDIKEIETIRTLLNNGQVVVAAGGGGIPVVKENNGHLTGVEAVIDKDFASQRLAELVDADLFIVLTGVDYVFVNYNKPNQEKLEHVNVAQLEEYIKQDQFAPGSMLPKVEAAIAFVNGRPEGKAVITSLENLGALIESESGTIIEKG



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]
ASN13ND2624[O], 1[N], 1[P],
ASN13CG721[P], 1[N], 5[O],
ASN13OD1926[O], 1[N], 2[P],
ILE15CD1121[O],
HIS50ND1222[O],
ASN52OD1121[O],
PRO54CG421[P], 1[N], 2[O],
PRO54CD624[O], 1[N], 1[P],
GLN55OE1121[O],
GLN55CD121[O],
GLN55NE2121[O],
LYS129NZ121[O],
ASP213CG524[O], 1[P],
ASP213OD1621[P], 5[O],
ASP213OD2621[P], 5[O],
LYS214CG1323[P], 1[N], 9[O],
LYS214CD1724[P], 1[N], 12[O],
LYS214CE1821[N], 4[P], 13[O],
LYS214NZ2025[P], 1[N], 14[O],
ASP215OD11421[N], 3[P], 10[O],
ASP215OD22125[P], 1[N], 1[C], 14[O],
ASP215CG1623[P], 1[N], 12[O],
VAL232CG11329[O], 1[C], 1[N], 2[P],
THR234CG241214[C], 5[N], 4[P], 18[O],
THR234OG146214[C], 5[N], 5[P], 22[O],
VAL236CG13929[N], 20[C], 1[P], 9[O],
VAL236CG244210[N], 20[C], 2[P], 12[O],
ASP237OD1121[C],
TYR238CE2221[N], 1[C],
TYR238CG221[C], 1[N],
TYR238CD2321[N], 2[C],
VAL239CG120210[N], 10[C],
VAL239CG218210[N], 8[C],
PHE240CE120212[C], 8[N],
PHE240CZ925[C], 4[N],
PHE240CD126216[C], 10[N],
PHE240CE2824[N], 4[C],
PHE240CG18210[N], 8[C],
PHE240CD21327[C], 6[N],
VAL241CG1622[C], 4[N],
VAL241CG2222[N],
TYR243CZ36220[C], 10[N], 6[O],
TYR243CD134210[N], 18[C], 6[O],
TYR243CE236210[N], 20[C], 6[O],
TYR243CG3426[O], 10[N], 18[C],
TYR243CE13426[O], 10[N], 18[C],
TYR243CD234218[C], 10[N], 6[O],
ASN244ND21525[N], 8[C], 2[O],
ASN244OD11328[C], 4[N], 1[O],
ASN244CG1327[C], 5[N], 1[O],
GLN248OE1221[C], 1[N],
GLN248CD522[C], 3[N],
GLN248CG522[C], 3[N],
GLN248NE21126[C], 5[N],
LYS250CD221[N], 1[C],
LYS250NZ221[N], 1[C],
LEU251CD1521[C], 4[N],
LEU251CD2222[N],
LEU251CG222[N],
GLN267CD422[C], 2[N],
GLN267NE2222[N],
GLN267CG523[N], 2[C],
GLN267OE1823[C], 5[N],
PHE268CD21528[N], 7[C],
PHE268CD11527[C], 8[N],
PHE268CG1929[N], 10[C],
PHE268CZ925[N], 4[C],
PHE268CE21226[C], 6[N],
PHE268CE11125[C], 6[N],
PRO270CD422[C], 2[N],
SER272OG49216[O], 3[P], 10[N], 20[C],
MET273SD43211[O], 2[P], 10[N], 20[C],
MET273CE4722[P], 10[N], 20[C], 15[O],
MET273CG3827[O], 20[C], 10[N], 1[P],
PRO275CD921[C], 1[P], 7[O],
PRO275CG721[P], 6[O],
LYS276NZ32219[O], 7[C], 1[N], 5[P],
LYS276CG2725[P], 1[N], 5[C], 16[O],
LYS276CD39211[C], 5[N], 5[P], 18[O],
LYS276CE45220[O], 15[C], 5[N], 5[P],
VAL277CG21025[N], 5[C],
ILE294CG21126[C], 4[N], 1[O],
THR310OG1422[C], 2[N],
Total = 83



Download csv file of statistical distribution of contacts