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] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: NAD_D_15(3R3S) / Model_21(3R3S/D) = [11.7] Download1093.5732.65MTEPKLIDPRNLYHTEKFPKQDQDTPALQQNMIPVPDCGEESYEGNNQLENRRVLITGGDSGIGRAAAIAFAREGADIALQFFPGEEKDAEEVAKYVKDAGRKIVLLPFDLRDEQAPKEIIDKAVSELGGLDTMVLNAGQQISCQSIAELPLEQVKDTFMINIIAMFALVKEAVPHIPAGGAIVTTTSVQAFNPSEHLLDYAATKASIANFTIGLAKQLAPKGIRVNGVAPGPIWTPLQLDEGQPSDSIPEFGQQSLLERAGQPGELAPVYVFLASNKASYVTAQIYGVTGGEAINL
Consensus
[pKd Mean = 11.70]		-1093
(s=0)		32
(s=0)		MTEPKLIDPRNLYHTEKFPKQDQDTPALQQNMIPVPDCGEESYEGNNQLENRRVLITGGDSGIGRAAAIAFAREGADIALQFFPGEEKDAEEVAKYVKDAGRKIVLLPFDLRDEQAPKEIIDKAVSELGGLDTMVLNAGQQISCQSIAELPLEQVKDTFMINIIAMFALVKEAVPHIPAGGAIVTTTSVQAFNPSEHLLDYAATKASIANFTIGLAKQLAPKGIRVNGVAPGPIWTPLQLDEGQPSDSIPEFGQQSLLERAGQPGELAPVYVFLASNKASYVTAQIYGVTGGEAINL



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]
THR25CG21112[O], 3[N], 6[C],
PRO26CD1313[N], 7[C], 3[O],
PRO26CG2115[O], 5[N], 1[P], 10[C],
GLN29OE1812[P], 6[O],
GLN29NE2111[O],
GLN29CD611[P], 5[O],
GLN29CG411[P], 3[O],
MET32CE111[O],
MET32SD411[P], 3[O],
PRO36CG413[O], 1[P],
PRO36CD111[O],
CYS38SG212[O],
THR57CG2512[N], 3[C],
THR57OG11113[O], 3[N], 5[C],
ASP60OD22118[O], 10[C], 1[P], 2[N],
ASP60CG1611[P], 2[N], 6[C], 7[O],
ASP60OD11717[C], 1[P], 2[N], 7[O],
SER61OG19110[O], 1[N], 2[P], 6[C],
ILE63CG22211[P], 2[N], 11[C], 8[O],
ILE63CD12612[N], 2[P], 12[C], 10[O],
ILE63CG12519[O], 12[C], 2[P], 2[N],
ARG65CG111[O],
ARG65CD111[O],
GLN81OE1412[N], 2[C],
GLN81CD211[C], 1[N],
GLN81CG211[C], 1[N],
PHE82CE2111[O],
PHE82CG812[O], 1[N], 5[C],
PHE82CD2412[O], 1[C], 1[N],
PHE82CD1612[O], 1[N], 3[C],
PHE82CE1111[O],
PHE83CD11317[C], 5[N], 1[O],
PHE83CE2412[C], 2[N],
PHE83CE1814[N], 4[C],
PHE83CZ512[N], 3[C],
PHE83CD21211[O], 5[N], 6[C],
PHE83CG1411[O], 5[N], 8[C],
PRO84CD713[N], 3[C], 1[O],
GLU86CD2116[O], 4[N], 1[P], 10[C],
GLU86OE22113[N], 1[P], 10[C], 7[O],
GLU86CG1613[N], 8[C], 5[O],
GLU86OE12216[O], 10[C], 1[P], 5[N],
ASP89OD2511[C], 1[P], 3[O],
ASP89CG212[O],
PHE109CD1111[N],
PHE109CD2312[C], 1[N],
PHE109CG211[C], 1[N],
PHE109CE2211[C], 1[N],
ASP110OD11015[N], 5[C],
ASP110CG1015[C], 5[N],
ASP110OD2814[C], 4[N],
LEU111CD2814[N], 4[C],
LEU111CD11415[N], 7[C], 2[O],
LEU111CG1312[O], 6[C], 5[N],
ARG112NE914[N], 5[C],
ARG112CG915[C], 4[N],
ARG112CZ813[N], 5[C],
ARG112CD813[N], 5[C],
PRO117CG111[N],
ILE120CD1311[C], 2[N],
ASN137ND2714[O], 3[C],
ASN137CG1216[C], 1[P], 5[O],
ASN137OD1915[C], 4[O],
GLN140NE2412[N], 2[C],
GLN140CG714[C], 3[N],
GLN140OE1713[N], 4[C],
GLN140CD613[C], 3[N],
GLN141OE121111[C], 1[P], 2[N], 7[O],
GLN141CG1413[O], 9[C], 2[N],
GLN141CD1816[O], 2[N], 1[P], 9[C],
GLN141NE21313[O], 8[C], 2[N],
ILE161CG11211[O], 5[N], 6[C],
ILE161CG21619[C], 5[N], 2[O],
ILE161CD11211[O], 6[C], 5[N],
ASN162OD11413[N], 8[C], 3[O],
ASN162ND2512[O], 3[C],
ASN162CG613[C], 1[N], 2[O],
MET166SD111[O],
THR186CG21816[O], 1[N], 1[P], 10[C],
THR186OG11214[O], 7[C], 1[N],
THR187OG1212[C],
SER188OG1313[O], 2[N], 8[C],
VAL189CG2111[C],
VAL189CG1615[C], 1[O],
GLN190CD212[C],
GLN190CG712[O], 1[N], 4[C],
GLN190NE2212[C],
TYR201CE117111[C], 1[N], 5[O],
TYR201CG711[O], 5[C], 1[N],
TYR201CD11017[C], 1[N], 2[O],
TYR201CE21414[O], 9[C], 1[N],
TYR201CZ19111[C], 2[N], 6[O],
TYR201CD2911[O], 1[N], 7[C],
THR204OG1212[O],
LYS205CG1213[O], 1[N], 8[C],
LYS205CE1514[O], 10[C], 1[N],
LYS205NZ15110[C], 1[N], 4[O],
LYS205CD1313[O], 9[C], 1[N],
ILE208CD1512[O], 3[C],
ILE208CG1212[O],
ILE208CG2111[O],
VAL229CG1311[O], 2[C],
PRO231CG21111[C], 2[N], 1[P], 7[O],
PRO231CD1714[O], 2[N], 11[C],
PRO233CD614[C], 1[N], 1[O],
PRO233CG513[C], 1[N], 1[O],
ILE234CG21516[O], 1[P], 2[N], 6[C],
ILE234CD11012[O], 6[C], 2[N],
ILE234CG11414[O], 7[C], 1[P], 2[N],
TRP235CE3111[N],
TRP235CG111[N],
THR236CG225112[C], 2[N], 2[P], 9[O],
THR236OG12619[O], 2[N], 2[P], 13[C],
PRO237CD1512[P], 1[N], 4[C], 8[O],
PRO237CG1811[N], 2[P], 5[C], 10[O],
LEU238CD13214[N], 2[P], 14[C], 12[O],
LEU238CD232112[O], 2[P], 2[N], 16[C],
LEU238CG3312[P], 2[N], 16[C], 13[O],
GLN239CD2018[O], 8[C], 2[P], 2[N],
GLN239NE225112[C], 2[P], 2[N], 9[O],
GLN239CG1512[P], 2[N], 5[C], 6[O],
GLN239OE11317[C], 1[P], 2[N], 3[O],
ASP241OD1513[O], 1[P], 1[C],
ASP241OD21516[O], 2[N], 1[P], 6[C],
ASP241CG712[C], 1[P], 4[O],
GLN244NE2511[N], 3[C], 1[O],
GLN244OE1111[O],
GLN244CD211[O], 1[C],
GLN244CG311[N], 1[C], 1[O],
PHE252CZ811[N], 5[C], 2[O],
PHE252CD1311[O], 1[N], 1[C],
PHE252CE1511[O], 1[N], 3[C],
PHE252CD2311[C], 1[N], 1[O],
PHE252CG311[O], 1[C], 1[N],
PHE252CE2511[N], 3[C], 1[O],
PRO264CG814[O], 2[P], 1[N], 1[C],
PRO264CD513[O], 1[N], 1[P],
LEU267CD1715[C], 1[N], 1[O],
LEU267CD2812[O], 1[N], 5[C],
LEU267CG916[C], 1[N], 2[O],
TYR271CE1211[O], 1[C],
TYR271CZ411[O], 3[C],
TYR271CE2111[C],
THR290CG2212[C],
Total = 144



Download csv file of statistical distribution of contacts