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 :C1_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 C1_S1
Complex: NAD_D_8(2I9P) / Model_21(2I9P/D) = [11.8] Download1600.2128.14MNIAFIGLGNMGGRMAQNLLKAGLKVYGYDLSEVAIQHFAEAGGVVCDSPQDAAKQADVVITMLPAAKHVKEVYLGENGVLEVLKAGSLCIDSSTIDPQTIKDIAAVAHSKNIKICDAPVSGGTIGAQAGTLTFMVGADEQTFNEVKPVLSHMGKNIVHCGDVGAGQIAKICNNLILGISMAAVAEGMALGVKLGIDPQALAGVINTSSGRCWSSDVCNPWPHINENAPASRGYQDGFATQLMLKDLGLAVEAAGQVKQPVLLGGMVQQLYQQMCMRGNAHLDFSSIIQQYLPQEA
Consensus
[pKd Mean = 11.80]		-1600
(s=0)		28
(s=0)		MNIAFIGLGNMGGRMAQNLLKAGLKVYGYDLSEVAIQHFAEAGGVVCDSPQDAAKQADVVITMLPAAKHVKEVYLGENGVLEVLKAGSLCIDSSTIDPQTIKDIAAVAHSKNIKICDAPVSGGTIGAQAGTLTFMVGADEQTFNEVKPVLSHMGKNIVHCGDVGAGQIAKICNNLILGISMAAVAEGMALGVKLGIDPQALAGVINTSSGRCWSSDVCNPWPHINENAPASRGYQDGFATQLMLKDLGLAVEAAGQVKQPVLLGGMVQQLYQQMCMRGNAHLDFSSIIQQYLPQEA



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]
ILE6CB312[N], 1[C],
ILE6O311[C], 1[O], 1[N],
ILE6CG1111[C],
ILE6C411[N], 1[O], 2[C],
ILE6CG2614[C], 2[N],
ILE6CA211[C], 1[N],
GLY7C1112[N], 6[C], 3[O],
GLY7N813[N], 4[C], 1[O],
GLY7O613[O], 3[C],
GLY7CA1313[O], 8[C], 2[N],
LEU8CB111[O],
LEU8C1015[C], 5[O],
LEU8N1112[N], 5[C], 4[O],
LEU8O412[C], 2[O],
LEU8CA714[C], 3[O],
GLY9N1417[O], 2[P], 5[C],
GLY9O614[O], 2[P],
GLY9CA1418[O], 2[P], 4[C],
GLY9C1213[C], 2[P], 7[O],
ASN10CB1011[N], 1[C], 2[P], 6[O],
ASN10ND2811[N], 5[O], 2[P],
ASN10O312[O], 1[P],
ASN10C711[N], 5[O], 1[P],
ASN10CA911[N], 6[O], 2[P],
ASN10CG712[P], 4[O], 1[N],
ASN10N1212[C], 2[P], 8[O],
ASN10OD1212[O],
MET11CE1012[O], 6[C], 2[N],
MET11N1116[O], 2[C], 2[P], 1[N],
MET11CA711[P], 2[C], 3[O], 1[N],
MET11CB1816[O], 9[C], 1[P], 2[N],
MET11O111[O],
MET11SD1412[N], 5[O], 1[P], 6[C],
MET11CG1911[P], 10[C], 6[O], 2[N],
MET11C312[O], 1[P],
GLY12CA111[O],
GLY12N411[P], 3[O],
TYR29CG312[N], 1[C],
TYR29CB111[C],
TYR29O412[N], 2[C],
TYR29CD2412[C], 2[N],
TYR29CE1111[C],
TYR29CZ312[N], 1[C],
TYR29CD1111[C],
TYR29CE2713[N], 4[C],
TYR29C211[N], 1[C],
ASP30CG1318[C], 3[O], 2[N],
ASP30OD11514[N], 3[O], 8[C],
ASP30C913[N], 5[C], 1[O],
ASP30CA713[N], 3[C], 1[O],
ASP30O211[C], 1[N],
ASP30OD21414[O], 8[C], 2[N],
ASP30N312[N], 1[C],
ASP30CB1012[N], 5[C], 3[O],
LEU31CA1114[N], 1[O], 6[C],
LEU31CB1315[N], 1[O], 7[C],
LEU31O111[O],
LEU31CD21015[C], 5[N],
LEU31CG1015[C], 5[N],
LEU31C511[O], 2[C], 2[N],
LEU31N1315[N], 1[O], 7[C],
LEU31CD1512[N], 3[C],
SER32N712[N], 3[C], 2[O],
SER32OG212[O],
SER32CB513[C], 2[O],
SER32CA211[O], 1[C],
SER32C111[O],
SER32O212[O],
ALA35CB312[O], 1[C],
PRO50CG211[N], 1[C],
PRO50CD211[N], 1[C],
MET63CG612[C], 1[P], 3[O],
MET63CE1411[N], 9[C], 1[P], 3[O],
MET63C915[O], 4[C],
MET63CA311[O], 2[C],
MET63O1411[N], 5[O], 2[P], 6[C],
MET63SD914[O], 4[C], 1[N],
MET63CB512[C], 3[O],
LEU64CA1514[O], 9[C], 2[N],
LEU64CD11015[N], 5[C],
LEU64O1316[O], 6[C], 1[P],
LEU64C1316[C], 1[P], 6[O],
LEU64CB1113[N], 1[O], 7[C],
LEU64CD21515[N], 9[C], 1[O],
LEU64CG1216[C], 1[O], 5[N],
LEU64N1015[O], 5[C],
PRO65N1612[N], 7[C], 1[P], 6[O],
PRO65CB1011[N], 4[C], 1[P], 4[O],
PRO65C511[O], 4[C],
PRO65CA1215[O], 1[P], 6[C],
PRO65O815[C], 3[O],
PRO65CG1612[N], 4[O], 1[P], 9[C],
PRO65CD1612[N], 4[O], 1[P], 9[C],
ALA66CA111[O],
ALA66N211[C], 1[O],
LYS68O111[N],
HIS69CG714[C], 3[N],
HIS69C412[C], 2[N],
HIS69CD2412[N], 2[C],
HIS69ND1814[C], 4[N],
HIS69CE1713[N], 4[C],
HIS69NE2412[N], 2[C],
HIS69CA513[C], 2[N],
HIS69N111[N],
HIS69CB714[C], 3[N],
HIS69O512[C], 3[N],
VAL70N111[N],
GLU72CA111[N],
GLU72CB211[N], 1[C],
GLU72CD111[N],
GLU72O111[N],
GLU72CG111[N],
GLU72C111[N],
GLU72OE1412[N], 2[C],
VAL73CG1312[N], 1[C],
VAL73CA412[C], 2[N],
VAL73N312[N], 1[C],
VAL73CG2613[C], 3[N],
VAL73CB512[N], 3[C],
SER93C311[C], 2[O],
SER93O811[N], 2[O], 5[C],
SER94C714[C], 3[O],
SER94O111[O],
SER94CA712[O], 5[C],
SER94CB513[C], 2[O],
SER94N311[C], 2[O],
SER94OG312[C], 1[O],
THR95CA713[O], 4[C],
THR95OG11113[O], 7[C], 1[N],
THR95N911[N], 5[C], 3[O],
THR95CG2513[C], 2[O],
THR95C412[O], 2[C],
THR95O513[C], 2[O],
THR95CB915[C], 3[O], 1[N],
ILE96N111[O],
ILE96CG2111[O],
PRO119C111[C],
VAL120CA311[N], 2[C],
VAL120CB413[C], 1[N],
VAL120CG2816[C], 1[O], 1[N],
VAL120C411[N], 3[C],
VAL120N413[C], 1[N],
VAL120CG1111[C],
VAL120O711[N], 6[C],
SER121N313[C],
SER121O111[C],
SER121CA313[C],
SER121C212[C],
GLY122O811[N], 1[O], 6[C],
GLY122C611[O], 5[C],
GLY122CA212[C],
GLY122N212[C],
GLY123C511[N], 1[O], 3[C],
GLY123O411[O], 3[C],
GLY123CA614[C], 1[O], 1[N],
GLY123N514[C], 1[O],
THR124CB111[O],
THR124CA311[N], 1[O], 1[C],
THR124OG1311[O], 1[C], 1[N],
THR124N511[N], 1[O], 3[C],
LEU132CD2212[C],
LYS170CD212[C],
LYS170NZ1213[O], 8[C], 1[N],
LYS170CG111[C],
LYS170CE611[O], 4[C], 1[N],
ASN174ND2111[O],
GLY237O311[N], 1[C], 1[O],
GLY237C311[N], 1[O], 1[C],
PHE238C111[O],
PHE238CG611[N], 1[O], 4[C],
PHE238N211[C], 1[O],
PHE238CE2212[C],
PHE238CD11112[N], 7[C], 2[O],
PHE238CD2413[C], 1[O],
PHE238CE11212[O], 8[C], 2[N],
PHE238CA311[O], 1[C], 1[N],
PHE238CB511[O], 3[C], 1[N],
PHE238CZ1218[C], 2[O], 2[N],
ALA239N211[N], 1[O],
LEU242CG911[N], 4[O], 1[P], 3[C],
LEU242C111[O],
LEU242CD12112[P], 8[C], 9[O], 2[N],
LEU242CA111[O],
LEU242CD21016[O], 4[C],
LEU242CB513[C], 1[O], 1[N],
LEU242O111[O],
LYS245CE412[C], 2[O],
LYS245CD412[O], 2[C],
LYS245NZ811[N], 4[C], 3[O],
ASP246CG211[C], 1[O],
ASP246OD1512[O], 3[C],
ASP246OD2511[N], 3[C], 1[O],
ASP246CB111[O],
Total = 193



Download csv file of statistical distribution of contacts