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 :C10_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 C10_S1
Complex: ATP_A_3(2VT3) / Model_42(2VT3/A) = [5.5] Download1240.5720.68MKDHIIPKATAKRLPLYYRYLRILNNAGKKKVSSTELSEAVQVDSATIRRDFSYFGELGKRGYGYDVEDLMHFFAKTLNDDQLTNVALIGVGNLGSALLKYKFHQSNSIRISCAFDVNEEIVGRIVDGIPVYPMEDMSEQIKIQQIEVAILTIPAERAQEVVNQLTEAGIKGILNFTAARLNAPSDVLIQNVDLTNELQTLIYFLHSDANAHSENTAE
Complex: NAD_A_3(2VT2) / Model_1(2VT2/A) = [4.8] Download1071.1222.00MKDHIIPKATAKRLPLYYRYLRILNNAGKKKVSSTELSEAVQVDSATIRRDFSYFGELGKRGYGYDVEDLMHFFAKTLNDDQLTNVALIGVGNLGSALLKYKFHQSNSIRISCAFDVNEEIVGRIVDGIPVYPMEDMSEQIKIQQIEVAILTIPAERAQEVVNQLTEAGIKGILNFTAARLNAPSDVLIQNVDLTNELQTLIYFLHSDANAHSENTAE
Consensus
[pKd Mean = 5.15]		-1155
(s=84)		21
(s=0)		MKDHIIPKATAKRLPLYYRYLRILNNAGKKKVSSTELSEAVQVDSATIRRDFSYFGELGKRGYGYDVEDLMHFFAKTLNDDQLTNVALIGVGNLGSALLKYKFHQSNSIRISCAFDVNEEIVGRIVDGIPVYPMEDMSEQIKIQQIEVAILTIPAERAQEVVNQLTEAGIKGILNFTAARLNAPSDVLIQNVDLTNELQTLIYFLHSDANAHSENTAE



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]
LEU88CD2522[C], 3[O],
ILE89CG22622[O], 10[N], 14[C],
ILE89CG1824[C], 4[N],
ILE89CD1624[N], 2[C],
VAL91CG11527[O], 8[C],
VAL91CG222213[C], 6[O], 3[N],
ASN93CG2122[C], 5[P], 14[O],
ASN93OD128217[O], 5[P], 6[C],
ASN93ND21523[P], 12[O],
LEU94CD1323[O],
LEU94CD2921[P], 3[C], 5[O],
LEU94CG622[C], 4[O],
SER96OG1327[O], 4[C], 2[P],
PHE115CG522[C], 3[N],
PHE115CD2222[C],
ASP116CG42210[N], 12[O], 20[C],
ASP116OD147214[O], 10[N], 3[P], 20[C],
ASP116OD251220[C], 5[P], 17[O], 9[N],
VAL117CG129215[C], 4[O], 10[N],
VAL117CG23728[O], 10[N], 19[C],
ASN118OD11124[C], 1[P], 6[O],
ASN118CG1522[N], 6[O], 6[C], 1[P],
ASN118ND223212[O], 2[N], 1[P], 8[C],
GLU120OE1423[O], 1[P],
ILE121CD128213[O], 2[N], 10[C], 3[P],
ILE121CG21025[O], 5[C],
ILE121CG11621[P], 8[C], 7[O],
VAL131CG1222[O],
MET134CE20210[N], 10[C],
MET134CG1528[C], 7[N],
MET134SD20210[C], 10[N],
MET137CE422[N], 2[C],
MET137SD522[C], 3[N],
MET137CG221[C], 1[N],
LEU151CD1924[N], 5[C],
THR152OG11827[O], 3[N], 8[C],
THR152CG2521[O], 4[C],
ILE153CG242210[O], 10[N], 2[P], 20[C],
ILE153CG13224[O], 10[N], 18[C],
ILE153CD128210[N], 3[O], 15[C],
PRO154CG52218[O], 10[N], 4[P], 20[C],
PRO154CD5124[P], 20[C], 10[N], 17[O],
ARG157CG3226[O], 10[N], 16[C],
ARG157CD24210[N], 2[O], 12[C],
ARG157NE2421[O], 10[N], 13[C],
ARG157CZ29210[N], 5[O], 14[C],
GLU160OE1422[C], 2[N],
GLU160CD222[N],
VAL161CG11026[N], 4[C],
VAL161CG21828[C], 10[N],
GLN164OE1222[N],
Total = 51



Download csv file of statistical distribution of contacts