Binding Site Information :
Doc...
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 :C2_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 C2_S1
Complex: NAD_B_6(5IW4) / Model_22(5IW4/B) = [6.6] Download2306.5023.07MSELSLAYIFHHQQLLVDQNLQLPKVEKLASDLLFTHDEQVIARDLLSEEAIPEGLQLVPIRQLISNWSKEQFLQASRAVQLLEWRRNHKFCSHCGHATEVHPTEYAMVCPSCRYHQYPRVNPCIITIITKGDDEILLAKSIHNKTNMYGLIAGFVEVGETLEEAVQREALEEVGLKLKNIQYMSSQPWPFPSNLMIAFRAEYESGEISLQEDEIADAQFFKFDQLPEIPFKGSIAHAMITQITQAK
Consensus
[pKd Mean = 6.60]		-2306
(s=0)		23
(s=0)		MSELSLAYIFHHQQLLVDQNLQLPKVEKLASDLLFTHDEQVIARDLLSEEAIPEGLQLVPIRQLISNWSKEQFLQASRAVQLLEWRRNHKFCSHCGHATEVHPTEYAMVCPSCRYHQYPRVNPCIITIITKGDDEILLAKSIHNKTNMYGLIAGFVEVGETLEEAVQREALEEVGLKLKNIQYMSSQPWPFPSNLMIAFRAEYESGEISLQEDEIADAQFFKFDQLPEIPFKGSIAHAMITQITQAK



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]
ARG120NE312[N], 1[C],
ARG120CZ512[C], 3[N],
ARG120CG111[N],
ARG120CD111[N],
ASN122OD1512[C], 3[N],
ASN122CA211[N], 1[C],
ASN122N111[N],
ASN122CB513[N], 2[C],
ASN122ND2814[C], 4[N],
ASN122C111[N],
ASN122CG713[N], 4[C],
CYS124SG1311[N], 1[P], 5[O], 6[C],
CYS124CA211[O], 1[C],
CYS124CB512[O], 3[C],
ILE125O212[O],
ILE126CG1414[C],
ILE126CD1912[N], 1[O], 6[C],
ILE126CB313[C],
HIS143CG311[P], 2[O],
HIS143CB111[O],
HIS143CD2411[P], 3[O],
HIS143CE1411[P], 3[O],
HIS143NE2413[O], 1[P],
HIS143ND1411[P], 3[O],
LEU151O111[C],
ALA153O511[C], 1[P], 3[O],
ALA153C611[C], 1[P], 4[O],
ALA153CB1418[C], 1[P], 4[O], 1[N],
ALA153CA712[C], 1[P], 4[O],
GLY154CA511[C], 3[O], 1[P],
GLY154O211[C], 1[O],
GLY154C411[P], 2[O], 1[C],
GLY154N611[C], 4[O], 1[P],
PHE155CE11819[C], 4[O], 5[N],
PHE155CE230113[C], 5[N], 2[P], 10[O],
PHE155CG2011[P], 4[O], 5[N], 10[C],
PHE155CA613[C], 1[O], 2[N],
PHE155CD22615[N], 2[P], 6[O], 13[C],
PHE155C211[N], 1[C],
PHE155CZ2912[P], 8[O], 5[N], 14[C],
PHE155CD11518[C], 2[O], 5[N],
PHE155N613[C], 1[P], 2[O],
PHE155O111[C],
PHE155CB1317[C], 5[N], 1[O],
VAL156O311[N], 2[C],
VAL156C111[N],
GLU169CD111[O],
GLU169OE2111[O],
GLU173OE2111[O],
TRP189CZ3513[C], 1[O], 1[N],
TRP189CE3511[N], 1[O], 3[C],
TRP189CD2915[C], 2[O], 2[N],
TRP189C111[O],
TRP189CZ21012[O], 2[N], 6[C],
TRP189O111[O],
TRP189CG1217[C], 4[O], 1[N],
TRP189NE11614[O], 2[N], 10[C],
TRP189CE21412[N], 4[O], 8[C],
TRP189CB811[N], 4[O], 3[C],
TRP189CD11411[N], 4[O], 9[C],
PHE191CG212[O],
PHE191C311[C], 2[O],
PHE191CD2212[O],
PHE191O714[C], 3[O],
PHE191CA212[O],
PHE191N212[O],
PHE191CB412[O], 2[C],
PRO192N111[O],
PRO192CD211[N], 1[O],
ASN194N111[O],
ASN194CB612[O], 4[C],
ASN194OD11012[N], 2[O], 6[C],
ASN194CG712[O], 5[C],
ASN194CA111[O],
ASN194ND21115[O], 1[N], 5[C],
MET196CB311[O], 2[C],
MET196SD1611[N], 4[O], 11[C],
MET196CE14110[C], 1[N], 3[O],
MET196CG714[C], 2[O], 1[N],
GLU214OE1212[O],
GLU214OE2511[P], 4[O],
GLU214CD111[O],
PRO230CG111[N],
PRO230CB111[N],
SER234CB513[C], 1[O], 1[N],
SER234N111[N],
SER234CA311[C], 1[N], 1[O],
SER234O211[N], 1[O],
SER234OG311[N], 1[O], 1[C],
SER234C311[C], 1[N], 1[O],
ILE235CB611[N], 1[O], 4[C],
ILE235C311[C], 1[N], 1[O],
ILE235N412[C], 1[O], 1[N],
ILE235CD1111[O],
ILE235CG2311[C], 1[N], 1[O],
ILE235O111[N],
ILE235CG1411[O], 1[N], 2[C],
ILE235CA412[C], 1[N], 1[O],
ALA236N511[O], 1[N], 3[C],
ALA236C111[N],
ALA236CB611[O], 1[N], 4[C],
ALA236CA513[C], 1[O], 1[N],
HIS237N111[N],
Total = 103



Download csv file of statistical distribution of contacts