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 :C7_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 C7_S1
Complex: NAD_O_12(1NBO) / Model_8(1NBO/O) = [9.9] Download1668.886.45MSKDTIIALHAEHQGRWKNREEIAERMIALIGQLYREKNIVVSVYGRSLINRSVIQILKTHRRTRVVDVELSVVNTFPILEALAKVENIGSAEVDIGKLAVEYKEKGGDVDAFVAQAVESIKGSATSEQPKDVVLYGFGRIGRILARLIISQSGLGRGLSLKAIVVRKSSDGDLAKRASLLRRDSIHGTFAGTISVDEENEAIIANGNFIKVIYASSPSEVDYTQYGIENALLIDNTGKWRDAEGLSQHLKCPGVARVVLTAPSKGEMKNVVFGVNNSDILDEDKIISAASCTTNAITPILKVLDDKYKVLNGHVETVHSFTNDQNLIDNYHKADRRGRAATLNMVITETGAAKAVAKALPALKGKLTGNSVRVPTPNVSLAILNLTLDKEVDREEVNEYIRQISINSNLQGQIGYTNSTEVVSSDFIGSRTAGVYDAQATITSGNRLTAYVWYDNEVGYSCQVLRIAEQMCGVSYKKIPAETNA
Complex: NDP_B_14(1RM4) / Model_34(1RM4/B) = [6.9] Download1789.735.05MSKDTIIALHAEHQGRWKNREEIAERMIALIGQLYREKNIVVSVYGRSLINRSVIQILKTHRRTRVVDVELSVVNTFPILEALAKVENIGSAEVDIGKLAVEYKEKGGDVDAFVAQAVESIKGSATSEQPKDVVLYGFGRIGRILARLIISQSGLGRGLSLKAIVVRKSSDGDLAKRASLLRRDSIHGTFAGTISVDEENEAIIANGNFIKVIYASSPSEVDYTQYGIENALLIDNTGKWRDAEGLSQHLKCPGVARVVLTAPSKGEMKNVVFGVNNSDILDEDKIISAASCTTNAITPILKVLDDKYKVLNGHVETVHSFTNDQNLIDNYHKADRRGRAATLNMVITETGAAKAVAKALPALKGKLTGNSVRVPTPNVSLAILNLTLDKEVDREEVNEYIRQISINSNLQGQIGYTNSTEVVSSDFIGSRTAGVYDAQATITSGNRLTAYVWYDNEVGYSCQVLRIAEQMCGVSYKKIPAETNA
Consensus
[pKd Mean = 8.40]		-1729
(s=60)		5
(s=1)		MSKDTIIALHAEHQGRWKNREEIAERMIALIGQLYREKNIVVSVYGRSLINRSVIQILKTHRRTRVVDVELSVVNTFPILEALAKVENIGSAEVDIGKLAVEYKEKGGDVDAFVAQAVESIKGSATSEQPKDVVLYGFGRIGRILARLIISQSGLGRGLSLKAIVVRKSSDGDLAKRASLLRRDSIHGTFAGTISVDEENEAIIANGNFIKVIYASSPSEVDYTQYGIENALLIDNTGKWRDAEGLSQHLKCPGVARVVLTAPSKGEMKNVVFGVNNSDILDEDKIISAASCTTNAITPILKVLDDKYKVLNGHVETVHSFTNDQNLIDNYHKADRRGRAATLNMVITETGAAKAVAKALPALKGKLTGNSVRVPTPNVSLAILNLTLDKEVDREEVNEYIRQISINSNLQGQIGYTNSTEVVSSDFIGSRTAGVYDAQATITSGNRLTAYVWYDNEVGYSCQVLRIAEQMCGVSYKKIPAETNA



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]
TYR136CG25213[C], 10[N], 2[O],
TYR136CD225210[N], 2[O], 13[C],
TYR136CZ24210[N], 2[O], 12[C],
TYR136CE128210[N], 4[O], 14[C],
TYR136CE224210[N], 2[O], 12[C],
TYR136CD126210[N], 3[O], 13[C],
PHE138CG724[C], 3[O],
PHE138CD2222[O],
PHE138CD1222[O],
ARG140CZ922[N], 6[O], 1[P],
ARG140CG37214[C], 17[O], 4[P], 2[N],
ARG140NE2122[N], 13[O], 4[P], 2[C],
ARG140CD2422[N], 16[O], 4[P], 2[C],
ILE141CG24623[P], 17[O], 4[N], 22[C],
ILE141CD149222[C], 4[N], 4[P], 19[O],
ILE141CG15324[P], 21[O], 4[N], 24[C],
ARG143CZ1423[C], 2[P], 9[O],
ARG143NE821[P], 6[O], 1[C],
ARG143CD323[O],
ARG143CG525[O],
ILE144CD11922[N], 2[P], 7[O], 8[C],
ILE144CG1824[O], 2[N], 2[C],
ILE144CG2121[O],
LYS168CE1527[N], 8[C],
LYS168CD1327[C], 6[N],
LYS168CG1526[N], 9[C],
LYS168NZ1126[N], 5[C],
SER169OG25213[C], 1[P], 7[O], 4[N],
SER170OG38210[N], 9[O], 1[P], 18[C],
ASP171OD11727[C], 2[N], 7[O], 1[P],
ASP171OD223211[C], 1[P], 9[O], 2[N],
ASP171CG1727[C], 1[P], 7[O], 2[N],
LEU180CD1222[O],
ILE186CD1221[N], 1[O],
TYR214CD1421[C], 1[N], 2[O],
TYR214CZ222[O],
TYR214CE1822[N], 3[O], 1[P], 2[C],
TYR214CD2221[N], 1[C],
SER216OG1427[N], 7[C],
SER217OG222[N],
PRO218CG1428[C], 6[N],
PRO218CD1326[N], 7[C],
VAL221CG2422[C], 2[N],
ASP235CG221[O], 1[C],
ASP235OD2121[O],
ASP235OD12626[O], 5[N], 15[C],
ASN236ND243222[C], 2[N], 17[O], 2[P],
ASN236CG51220[O], 4[P], 4[N], 23[C],
ASN236OD152224[C], 20[O], 4[P], 4[N],
THR237OG14428[O], 10[N], 26[C],
THR237CG244224[C], 10[O], 10[N],
LYS239NZ3821[P], 7[O], 10[N], 20[C],
LYS239CD3521[P], 5[O], 10[N], 19[C],
LYS239CG34219[C], 5[O], 10[N],
LYS239CE3921[P], 8[O], 10[N], 20[C],
TRP240CG1528[C], 7[N],
TRP240CE3523[N], 2[C],
TRP240CD122210[N], 1[O], 11[C],
TRP240NE122211[C], 1[O], 10[N],
TRP240CZ3423[N], 1[C],
TRP240CD21326[C], 7[N],
TRP240CZ21427[C], 7[N],
TRP240CE21829[C], 9[N],
ARG241NE1227[C], 5[O],
ARG241CG1426[O], 8[C],
ARG241CZ1026[C], 4[O],
ARG241CD1626[O], 1[N], 9[C],
GLN248OE1121[N],
HIS249CE1523[N], 2[C],
HIS249NE2523[N], 2[C],
LEU260CD2322[O], 1[C],
LEU260CG1227[C], 5[O],
LEU260CD11429[C], 5[O],
THR261CG22422[N], 7[O], 15[C],
THR261OG140221[C], 2[N], 2[P], 15[O],
PRO263CD24216[C], 2[N], 6[O],
PRO263CG1428[C], 2[N], 4[O],
SER291OG1022[O], 2[N], 6[C],
CYS292SG2424[O], 4[N], 16[C],
THR293OG1424[C],
ASN295OD1424[C],
ASN295CG121[C],
HIS319ND11022[O], 2[N], 6[C],
HIS319NE219212[C], 3[O], 4[N],
HIS319CD21028[C], 2[O],
HIS319CG322[O], 1[C],
HIS319CE11822[O], 4[N], 12[C],
THR322CG232216[C], 4[N], 10[O], 2[P],
THR322OG13224[N], 11[O], 3[P], 14[C],
ASN323OD12624[C], 16[O], 4[P], 2[N],
ASN323CG32210[C], 16[O], 4[P], 2[N],
ASN323ND24622[N], 20[O], 5[P], 19[C],
ASP324OD1724[C], 3[O],
ASP324OD2222[O],
ASP324CG723[O], 4[C],
ARG337CZ222[O],
ARG373CZ422[O], 1[N], 1[C],
ASN378ND2421[C], 1[N], 2[O],
ASN378CG622[C], 2[O], 2[N],
ASN378OD11026[C], 2[O], 2[N],
SER380OG422[O], 2[C],
TYR454CE2624[C], 2[O],
TYR454CD2523[C], 2[O],
ASP455OD1422[O], 2[C],
ASP455CG121[O],
ASN456ND220212[C], 4[N], 4[O],
ASN456CG15211[C], 2[N], 2[O],
ASN456OD11122[N], 2[O], 7[C],
GLU457OE226212[O], 4[P], 2[N], 8[C],
GLU457OE11224[C], 6[O], 2[N],
GLU457CG2324[N], 7[O], 2[P], 10[C],
GLU457CD2022[P], 8[O], 2[N], 8[C],
TYR460CE236210[O], 4[N], 22[C],
TYR460CE120214[C], 2[N], 4[O],
TYR460CD12022[N], 4[O], 14[C],
TYR460CZ2622[N], 6[O], 18[C],
TYR460CD229218[C], 7[O], 4[N],
TYR460CG22214[C], 4[O], 4[N],
SER461OG19212[C], 3[N], 4[O],
VAL464CG2621[O], 5[C],
Total = 120



Download csv file of statistical distribution of contacts