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 :C4_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 C4_S1
Complex: B12_A_5(5D08) / Model_32(5D08/A) = [9.5] Download2814.4528.02MTLKEEIIQESKRLGIDKIGFTTAEPFDSLKESLEEQKAAGHTSGFEHPNIDERLYPEMTFDQPKSIISIALAYPTRIHEEVPRDEKRGQFARASWGIDYHDILRDRLNRLIEFIQTRAEKWQKEEEWRLAPQVDTGELIDVAVAQRAGLGFIGRNGLLITEEFGSFVYLGEIVTNIVFEPDKPGEFGCGDCMRCVTACPTKALLGDGRMNAQRCLSYQTQTKGMMPEEYRKKMRNVIYGCDICQLVCPYNQGKDFHFHEEMEPKVDEIYPKLKPMLSMSNKDFKQQFGHLAGSWRGKKPLQRNALIALANLGDRTALPEISECLTDVRPVIRGTAAWAIGRLGTKEPEKWLDVLDEILAKETEEVVINELEHAQKLLRRKLK
Consensus
[pKd Mean = 9.50]
-2814
(s=0)
28
(s=0)
MTLKEEIIQESKRLGIDKIGFTTAEPFDSLKESLEEQKAAGHTSGFEHPNIDERLYPEMTFDQPKSIISIALAYPTRIHEEVPRDEKRGQFARASWGIDYHDILRDRLNRLIEFIQTRAEKWQKEEEWRLAPQVDTGELIDVAVAQRAGLGFIGRNGLLITEEFGSFVYLGEIVTNIVFEPDKPGEFGCGDCMRCVTACPTKALLGDGRMNAQRCLSYQTQTKGMMPEEYRKKMRNVIYGCDICQLVCPYNQGKDFHFHEEMEPKVDEIYPKLKPMLSMSNKDFKQQFGHLAGSWRGKKPLQRNALIALANLGDRTALPEISECLTDVRPVIRGTAAWAIGRLGTKEPEKWLDVLDEILAKETEEVVINELEHAQKLLRRKLK



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]
PHE27CE1111[C],
PHE27CD1212[C],
SER29OG1712[N], 13[C], 2[O],
LEU30CG2311[P], 7[O], 3[N], 12[C],
LEU30CD222110[C], 3[N], 1[P], 8[O],
LEU30CD12611[P], 8[O], 14[C], 3[N],
GLU32OE1211[C], 1[N],
SER33OG2114[O], 15[C], 2[N],
LEU34CG1411[P], 5[O], 1[N], 7[C],
LEU34CD11111[N], 4[C], 1[P], 5[O],
LEU34CD22012[N], 10[C], 7[O], 1[P],
GLU36OE1911[N], 8[C],
GLU36OE2414[C],
GLU36CD414[C],
GLN37CD1318[C], 2[N], 3[O],
GLN37OE1911[O], 8[C],
GLN37CG1813[N], 10[C], 1[P], 4[O],
GLN37NE21412[N], 8[C], 4[O],
THR43CG21011[N], 6[C], 3[O],
THR43OG1111[C],
SER44OG2714[N], 21[C], 2[O],
PHE46CD22012[N], 18[C],
PHE46CZ918[C], 1[N],
PHE46CE215113[C], 2[N],
PHE46CG16114[C], 2[N],
PHE46CE1616[C],
PHE46CD1911[N], 8[C],
GLU47CD2714[O], 3[N], 20[C],
GLU47CG3211[P], 6[O], 4[N], 21[C],
GLU47OE23111[P], 5[O], 4[N], 21[C],
GLU47OE119116[C], 1[N], 2[O],
ARG54CZ23114[C], 2[N], 6[O], 1[P],
ARG54NE1714[O], 1[P], 10[C], 2[N],
ARG54CD1012[N], 5[C], 3[O],
ARG54CG211[N], 1[O],
LEU55CD2111[O],
TYR74CE1615[C], 1[N],
TYR74CD2611[N], 4[C], 1[O],
TYR74CG111[C],
TYR74CZ1511[O], 2[N], 12[C],
TYR74CE21612[O], 2[N], 12[C],
TYR74CD1111[C],
ARG93CG111[N],
ARG93CD111[N],
TYR100CD11011[O], 1[N], 8[C],
TYR100CD2911[O], 1[N], 7[C],
TYR100CG811[O], 1[N], 6[C],
TYR100CE21612[N], 13[C], 1[O],
TYR100CZ2311[O], 18[C], 4[N],
TYR100CE118114[C], 3[N], 1[O],
HIS101CE1412[C], 1[N], 1[O],
HIS101CG211[C], 1[N],
HIS101CD2411[O], 2[C], 1[N],
HIS101NE2711[O], 1[N], 5[C],
HIS101ND1411[O], 2[C], 1[N],
LEU104CD1311[O], 1[C], 1[N],
LEU104CG311[O], 1[C], 1[N],
LEU104CD2311[N], 1[C], 1[O],
VAL134CG2711[O], 5[C], 1[N],
VAL134CG1311[C], 1[N], 1[O],
ASP135OD13712[O], 29[C], 6[N],
ASP135CG3012[O], 6[N], 22[C],
ASP135OD22615[N], 19[C], 2[O],
THR136CG2312[C], 1[N],
THR136OG1111[N],
LEU139CG211[N], 1[O],
ILE140CD13118[O], 1[P], 2[N], 20[C],
ILE140CG128116[C], 2[N], 1[P], 9[O],
ILE140CG23713[N], 23[C], 1[P], 10[O],
ASP141OD11913[O], 14[C], 2[N],
ASP141CG2714[N], 19[C], 4[O],
ASP141OD226119[C], 4[N], 3[O],
VAL142CG13019[O], 1[P], 17[C], 3[N],
VAL142CG25511[P], 13[O], 8[N], 33[C],
VAL144CG2111[O],
GLN146NE2312[O], 1[C],
GLN146OE1612[O], 4[C],
GLN146CG812[O], 1[N], 5[C],
GLN146CD412[O], 2[C],
ILE153CD12311[P], 7[O], 13[C], 2[N],
ILE153CG118110[C], 2[N], 5[O], 1[P],
ILE153CG22216[O], 1[P], 2[N], 13[C],
ASN156OD1712[O], 1[N], 4[C],
ASN156CG613[C], 1[N], 2[O],
ASN156ND2411[O], 2[C], 1[N],
LEU158CD23213[O], 6[N], 23[C],
LEU158CD116112[C], 2[N], 2[O],
LEU158CG2013[N], 15[C], 2[O],
LEU159CG815[C], 1[N], 2[O],
LEU159CD2815[C], 1[N], 2[O],
LEU159CD1712[O], 1[N], 4[C],
ILE160CG2111[N],
ILE160CD1211[O], 1[N],
ILE160CG1311[O], 1[C], 1[N],
THR161OG1111[N],
THR161CG2211[N], 1[C],
SER166OG511[N], 3[C], 1[O],
PHE167CD2111[C],
VAL168CG2712[O], 4[C], 1[N],
VAL168CG1311[N], 2[C],
TYR169CE11311[O], 11[C], 1[N],
TYR169CE2211[C], 1[O],
TYR169CD2411[O], 1[N], 2[C],
TYR169CD11613[N], 12[C], 1[O],
TYR169CZ311[O], 2[C],
TYR169CG1211[O], 2[N], 9[C],
LEU170CD21218[C], 2[N], 2[O],
LEU170CD125118[C], 3[N], 4[O],
LEU170CG2013[N], 14[C], 3[O],
GLU172CD611[O], 3[C], 2[N],
GLU172OE1711[O], 4[C], 2[N],
GLU172OE2613[C], 2[N], 1[O],
PHE187CE2212[O],
PHE187CZ212[O],
CYS199SG111[N],
LEU204CD1411[N], 2[C], 1[O],
LEU204CD2711[O], 4[C], 2[N],
LEU204CG512[C], 2[N], 1[O],
ASP207CG111[C],
ARG209CG717[C],
ARG209NE111[C],
ARG209CD515[C],
MET210CG2214[N], 16[C], 2[O],
MET210CE19113[C], 4[N], 2[O],
MET210SD1712[O], 13[C], 2[N],
CYS215SG2715[N], 20[C], 2[O],
SER217OG3216[N], 24[C], 2[O],
TYR218CZ414[C],
TYR218CD2515[C],
TYR218CE1919[C],
TYR218CG12111[C], 1[N],
TYR218CE2414[C],
TYR218CD11211[N], 11[C],
THR220CG2111[O],
THR220OG1311[O], 2[C],
GLN221CG615[C], 1[O],
GLN221OE11412[N], 11[C], 1[O],
GLN221CD1511[O], 12[C], 2[N],
GLN221NE22311[O], 4[N], 18[C],
VAL237CG1111[O],
TYR239CE1312[C], 1[O],
TYR239CE2511[O], 3[C], 1[N],
TYR239CG411[O], 2[C], 1[N],
TYR239CZ411[O], 2[C], 1[N],
TYR239CD2412[C], 1[N], 1[O],
TYR239CD1111[O],
CYS241SG611[O], 4[C], 1[N],
ASP242OD2611[N], 4[C], 1[O],
ASP242CG811[N], 6[C], 1[O],
ASP242OD112110[C], 1[N], 1[O],
CYS244SG1319[C], 2[N], 2[O],
GLN245CD23116[C], 4[N], 3[O],
GLN245NE224117[C], 4[N], 3[O],
GLN245CG1813[N], 12[C], 3[O],
GLN245OE119115[C], 3[N], 1[O],
TRP295CZ2111[C],
TRP295NE1111[C],
Total = 157



Download csv file of statistical distribution of contacts