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: COA_C_3(1A59) / Model_3(1A59/A) = [5.5] Download1659.9322.88MNKQQILVDIKDDSMSSNETTTGFKPKKSVALSGQVAGNTALCTVGRSGNDLHYRGYDILDLAAGSEFEEVAHLLVHGKLPNKAELKAYKAKLKALRGLPAALKTALEQLPTSAHPMDVMRTGVSVLGCLTPEHEDHNEAGAKDIADKLMASLGSMLLYWYHFSNNGRRIEVETDDDSIAAHFLHLLHGEKPCEEWIQAMHTSLILYAEHEFNASTFTSRVVAGTGSDMYSAITGGIGALRGPKHGGANEVAFVIQQRYDNPDEAEADIRKRIENKEVVIGFGHPVYTVSDPRNEVIKKVAHDLAEAQENTKMYLIAERLEAVMKEVKNMFPNLDWFSAVSYHLMGVPTAMFTPLFVIARTAGWSAHVIEQRQDGKIIRPSANYTGPENLEFKPLAERG
Complex: CIT_E_5(1A59) / Model_3(1A59/A) = [3.8] Download517.6614.14MNKQQILVDIKDDSMSSNETTTGFKPKKSVALSGQVAGNTALCTVGRSGNDLHYRGYDILDLAAGSEFEEVAHLLVHGKLPNKAELKAYKAKLKALRGLPAALKTALEQLPTSAHPMDVMRTGVSVLGCLTPEHEDHNEAGAKDIADKLMASLGSMLLYWYHFSNNGRRIEVETDDDSIAAHFLHLLHGEKPCEEWIQAMHTSLILYAEHEFNASTFTSRVVAGTGSDMYSAITGGIGALRGPKHGGANEVAFVIQQRYDNPDEAEADIRKRIENKEVVIGFGHPVYTVSDPRNEVIKKVAHDLAEAQENTKMYLIAERLEAVMKEVKNMFPNLDWFSAVSYHLMGVPTAMFTPLFVIARTAGWSAHVIEQRQDGKIIRPSANYTGPENLEFKPLAERG
Consensus
[pKd Mean = 4.65]		-1088
(s=571)		18
(s=4)		MNKQQILVDIKDDSMSSNETTTGFKPKKSVALSGQVAGNTALCTVGRSGNDLHYRGYDILDLAAGSEFEEVAHLLVHGKLPNKAELKAYKAKLKALRGLPAALKTALEQLPTSAHPMDVMRTGVSVLGCLTPEHEDHNEAGAKDIADKLMASLGSMLLYWYHFSNNGRRIEVETDDDSIAAHFLHLLHGEKPCEEWIQAMHTSLILYAEHEFNASTFTSRVVAGTGSDMYSAITGGIGALRGPKHGGANEVAFVIQQRYDNPDEAEADIRKRIENKEVVIGFGHPVYTVSDPRNEVIKKVAHDLAEAQENTKMYLIAERLEAVMKEVKNMFPNLDWFSAVSYHLMGVPTAMFTPLFVIARTAGWSAHVIEQRQDGKIIRPSANYTGPENLEFKPLAERG



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]
ALA31CB121[O],
SER33CB121[O],
SER33OG121[O],
LEU206O121[O],
TYR207CD1321[C], 2[O],
TYR207CE1321[O], 2[C],
TYR207O121[O],
GLU209C121[O],
GLU209O121[O],
HIS210CD21025[C], 5[O],
HIS210ND1521[C], 4[O],
HIS210O723[C], 4[O],
HIS210CA421[C], 3[O],
HIS210C522[C], 3[O],
HIS210N321[C], 2[O],
HIS210NE2925[O], 4[C],
HIS210CG925[O], 4[C],
HIS210CE1522[C], 3[O],
HIS210CB924[O], 5[C],
PHE212O121[O],
PHE212C321[C], 2[O],
ASN213C523[O], 2[C],
ASN213ND2924[O], 5[C],
ASN213N522[C], 3[O],
ASN213CG924[O], 5[C],
ASN213CA723[O], 4[C],
ASN213OD1824[O], 4[C],
ASN213CB1025[C], 5[O],
ALA214N422[C], 2[O],
SER215OG121[O],
LEU240CD1523[O], 2[C],
PRO243O722[N], 1[O], 4[C],
PRO243C523[C], 1[O], 1[N],
PRO243CA121[C],
LYS244O1622[N], 4[O], 10[C],
LYS244CB725[C], 1[N], 1[O],
LYS244CD221[O], 1[C],
LYS244CA1127[C], 2[O], 2[N],
LYS244CG524[C], 1[O],
LYS244CE121[O],
LYS244N423[C], 1[N],
LYS244C1422[N], 4[O], 8[C],
HIS245ND11427[O], 7[C],
HIS245CA1022[O], 1[N], 7[C],
HIS245CE11327[O], 6[C],
HIS245C822[O], 1[N], 5[C],
HIS245N724[C], 1[N], 2[O],
HIS245CB522[O], 3[C],
HIS245CG823[O], 5[C],
HIS245O925[C], 1[N], 3[O],
HIS245NE21026[C], 4[O],
HIS245CD2522[O], 3[C],
GLY246O221[C], 1[O],
GLY246CA422[O], 2[C],
GLY246N522[O], 1[N], 2[C],
GLY246C321[C], 2[O],
GLY247N121[O],
ALA248C321[C], 1[N], 1[O],
ALA248N421[C], 1[N], 2[O],
ALA248CB925[C], 3[O], 1[N],
ALA248CA622[O], 1[N], 3[C],
ALA248O121[O],
ASN249N121[O],
ILE273CG1121[C],
GLU277O523[C], 2[N],
GLU277C322[N], 1[C],
VAL278CB1527[C], 2[O], 6[N],
VAL278C823[N], 5[C],
VAL278CG11826[N], 2[O], 10[C],
VAL278N422[N], 2[C],
VAL278CG21829[C], 3[O], 6[N],
VAL278O422[C], 2[N],
VAL278CA925[C], 4[N],
VAL279CG1222[N],
VAL279CG2422[N], 2[C],
VAL279CB422[N], 2[C],
VAL279N925[C], 4[N],
VAL279CA624[C], 2[N],
VAL279O1227[C], 1[O], 4[N],
VAL279C921[O], 3[N], 5[C],
ILE280CD1121[C],
ILE280O221[C], 1[O],
ILE280C723[C], 1[O], 3[N],
ILE280CG1421[O], 3[C],
ILE280N824[C], 1[O], 3[N],
ILE280CB523[C], 1[N], 1[O],
ILE280CG2523[C], 1[N], 1[O],
ILE280CA723[C], 1[O], 3[N],
GLY281C422[C], 1[O], 1[N],
GLY281CA624[C], 1[N], 1[O],
GLY281O121[O],
GLY281N824[C], 1[O], 3[N],
PHE282N923[N], 1[O], 5[C],
PHE282CB824[N], 1[O], 3[C],
PHE282C1622[O], 4[N], 10[C],
PHE282O21213[C], 5[N], 3[O],
PHE282CD1121[N],
PHE282CG221[C], 1[N],
PHE282CA924[C], 3[N], 2[O],
GLY283N1328[C], 2[O], 3[N],
GLY283O1329[C], 2[O], 2[N],
GLY283C1428[C], 3[O], 3[N],
GLY283CA1422[O], 3[N], 9[C],
HIS284ND11325[O], 8[C],
HIS284C925[C], 3[O], 1[P],
HIS284CE11327[C], 6[O],
HIS284CB423[C], 1[O],
HIS284CD2623[C], 3[O],
HIS284CA923[O], 6[C],
HIS284CG723[O], 4[C],
HIS284N1223[O], 2[N], 7[C],
HIS284O924[C], 4[O], 1[P],
HIS284NE2824[C], 4[O],
PRO285CA924[O], 1[P], 4[C],
PRO285O521[C], 1[P], 3[O],
PRO285CG1321[P], 5[O], 7[C],
PRO285C521[C], 1[P], 3[O],
PRO285CB1025[C], 1[P], 4[O],
PRO285N1225[O], 1[P], 6[C],
PRO285CD1328[C], 4[O], 1[P],
VAL286CB121[O],
VAL286CG2321[C], 2[O],
VAL286N121[O],
TYR287CE2121[O],
TYR287CD2121[O],
ASP291OD2121[O],
ARG293CD121[O],
ARG293NE222[O],
ARG293CZ724[O], 3[C],
MET324SD422[C], 2[N],
MET324CE824[N], 4[C],
LYS328CB321[N], 2[C],
LYS328CE1327[C], 3[N], 3[O],
LYS328NZ1425[O], 2[N], 1[P], 6[C],
LYS328CD423[C], 1[N],
LYS328CG422[C], 2[N],
MET330CE1729[C], 4[O], 4[N],
MET330CB724[C], 3[N],
MET330SD722[N], 1[O], 4[C],
MET330CG1226[C], 1[O], 5[N],
ASN333ND2623[C], 2[O], 1[N],
ASN333CB221[C], 1[O],
ASN333OD1922[O], 2[N], 5[C],
ASN333CG522[C], 2[O], 1[N],
LEU334CD2222[O],
LEU334CB121[O],
ASP335N121[O],
ASP335OD1422[C], 2[O],
ASP335OD2925[C], 3[O], 1[N],
ASP335CA121[O],
ASP335CG721[N], 3[O], 3[C],
ASP335CB522[O], 1[N], 2[C],
PHE356CG121[O],
PHE356CE2924[C], 5[O],
PHE356CZ1025[O], 5[C],
PHE356CE1623[C], 3[O],
PHE356CD2321[O], 2[C],
ARG360CZ523[C], 2[O],
ARG360CD121[O],
ARG360NE321[C], 2[O],
Total = 160



Download csv file of statistical distribution of contacts