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 :C4_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 C4_S1
Complex: ATP_B_5(1YID) / Model_4(1YID/B) = [4.7] Download1351.3114.59MTKPIILTGDRPTGKLHIGHYVGSLKNRVLLQEEDKYDMFVFLADQQALTDHAKDPQTIVESIGNVALDYLAVGLDPNKSTIFIQSQIPELAELSMYYMNLVSLARLERNPTVKTEISQKGFGESIPTGFLVYPIAQAADITAFKANYVPVGTDQKPMIEQTREIVRSFNNAYNCDVLVEPEGIYPENERAGRLPGLDGNAKMSKSLNNGIYLADDADTLRKKVMSMYTDPDHIRVEDPGKIEGNMVFHYLDVFGRPEDAQEIADMKERYQRGGLGDVKTKRYLLEILERELGPIRERRIEFAKDMGEVYNMIQKGSERAREVAGQTLSEVKGAMGLHYFN
Complex: TRP_E_5(2A4M) / Model_21(2A4M/C) = [3.4] Download809.6030.54MTKPIILTGDRPTGKLHIGHYVGSLKNRVLLQEEDKYDMFVFLADQQALTDHAKDPQTIVESIGNVALDYLAVGLDPNKSTIFIQSQIPELAELSMYYMNLVSLARLERNPTVKTEISQKGFGESIPTGFLVYPIAQAADITAFKANYVPVGTDQKPMIEQTREIVRSFNNAYNCDVLVEPEGIYPENERAGRLPGLDGNAKMSKSLNNGIYLADDADTLRKKVMSMYTDPDHIRVEDPGKIEGNMVFHYLDVFGRPEDAQEIADMKERYQRGGLGDVKTKRYLLEILERELGPIRERRIEFAKDMGEVYNMIQKGSERAREVAGQTLSEVKGAMGLHYFN
Consensus
[pKd Mean = 4.05]		-1080
(s=270)		22
(s=7)		MTKPIILTGDRPTGKLHIGHYVGSLKNRVLLQEEDKYDMFVFLADQQALTDHAKDPQTIVESIGNVALDYLAVGLDPNKSTIFIQSQIPELAELSMYYMNLVSLARLERNPTVKTEISQKGFGESIPTGFLVYPIAQAADITAFKANYVPVGTDQKPMIEQTREIVRSFNNAYNCDVLVEPEGIYPENERAGRLPGLDGNAKMSKSLNNGIYLADDADTLRKKVMSMYTDPDHIRVEDPGKIEGNMVFHYLDVFGRPEDAQEIADMKERYQRGGLGDVKTKRYLLEILERELGPIRERRIEFAKDMGEVYNMIQKGSERAREVAGQTLSEVKGAMGLHYFN



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]
LEU7CD2827[C], 1[N],
LEU7CG821[N], 7[C],
LEU7CD1625[C], 1[N],
THR8OG1524[C], 1[O],
THR8CG2423[C], 1[O],
ASP10OD226214[C], 4[N], 1[P], 7[O],
ASP10CG22213[C], 2[N], 1[P], 6[O],
ASP10OD11824[O], 2[N], 12[C],
ARG11NE2629[C], 2[N], 3[P], 12[O],
ARG11CZ21211[O], 3[P], 1[N], 6[C],
ARG11CD2529[O], 3[P], 2[N], 11[C],
ARG11CG2223[P], 8[O], 2[N], 9[C],
PRO12CD322[C], 1[O],
THR13OG11523[P], 10[O], 2[C],
THR13CG21228[O], 3[P], 1[C],
LEU16CD21326[C], 1[N], 5[O], 1[P],
LEU16CD1522[O], 3[C],
LEU16CG421[O], 3[C],
HIS17NE22226[O], 2[P], 5[N], 9[C],
HIS17CG1621[P], 4[O], 5[N], 6[C],
HIS17CE12629[C], 5[N], 3[P], 9[O],
HIS17CD21626[C], 5[N], 1[P], 4[O],
HIS17ND12022[P], 6[O], 5[N], 7[C],
HIS20CD226210[C], 6[N], 2[P], 8[O],
HIS20CG2427[O], 2[P], 5[N], 10[C],
HIS20CE129210[C], 5[N], 11[O], 3[P],
HIS20NE230210[C], 6[N], 3[P], 11[O],
HIS20ND12722[P], 10[O], 5[N], 10[C],
VAL22CG2221[N], 1[C],
VAL22CG1723[N], 4[C],
SER24OG1323[O], 2[N], 8[C],
LEU25CG222[O],
LEU25CD1121[O],
LEU25CD2121[O],
ARG28NE522[O], 3[C],
ARG28CZ622[O], 4[C],
ARG28CD121[O],
PHE42CE2921[N], 8[C],
PHE42CE1423[C], 1[N],
PHE42CG921[N], 8[C],
PHE42CD1621[N], 5[C],
PHE42CZ625[C], 1[N],
PHE42CD21129[C], 1[N], 1[O],
GLN47OE121213[C], 2[N], 5[O], 1[P],
GLN47CD1725[O], 10[C], 2[N],
GLN47NE21422[N], 10[C], 2[O],
GLN47CG1228[C], 2[N], 2[O],
ASP51OD1121[O],
ASP51OD2922[P], 7[O],
ASP51CG322[O], 1[P],
HIS52CG222[O],
HIS52NE2621[P], 5[O],
HIS52CD2524[O], 1[P],
HIS52CE1625[O], 1[P],
HIS52ND1322[O], 1[P],
TYR70CZ121[O],
TYR70CE2221[C], 1[O],
PHE83CZ621[N], 5[C],
PHE83CE2222[C],
PHE83CE1423[C], 1[N],
GLN85CG421[N], 3[C],
GLN85NE2621[N], 5[C],
GLN85OE1625[C], 1[N],
GLN85CD625[C], 1[N],
THR112OG1221[O], 1[C],
THR112CG2121[O],
VAL113CG1121[O],
GLU116CD623[O], 1[P], 1[C], 1[N],
GLU116CG323[O],
GLU116OE2721[N], 2[C], 4[O],
GLU116OE11229[O], 2[P], 1[C],
LYS120CE321[P], 2[O],
LYS120NZ621[P], 5[O],
TYR133CZ923[O], 5[C], 1[N],
TYR133CD1422[C], 2[O],
TYR133CE21322[N], 8[C], 3[O],
TYR133CE1522[O], 1[N], 2[C],
TYR133CG523[C], 2[O],
TYR133CD21127[C], 2[N], 2[O],
GLN137CD14210[C], 2[N], 2[O],
GLN137CG1422[O], 10[C], 2[N],
GLN137NE217211[C], 2[N], 4[O],
GLN137OE114210[C], 2[N], 2[O],
ASP140CG927[C], 1[N], 1[O],
ASP140OD21221[O], 10[C], 1[N],
ASP140OD1726[C], 1[N],
ILE141CG2222[C],
ILE141CD1921[O], 1[N], 7[C],
ILE141CG1621[N], 5[C],
PHE144CD1121[C],
PHE144CE1121[C],
VAL149CG1323[C],
VAL149CG2222[C],
PRO150CD222[C],
VAL151CG2222[C],
ASP154OD2322[C], 1[N],
ASP154CG521[O], 2[N], 2[C],
ASP154OD1821[O], 3[N], 4[C],
GLN155CG18210[C], 2[N], 6[O],
GLN155CD2121[P], 7[O], 3[N], 10[C],
GLN155OE11728[C], 3[N], 6[O],
GLN155NE22221[P], 9[O], 3[N], 9[C],
MET158CG1322[O], 1[N], 10[C],
MET158CE1322[O], 1[N], 10[C],
MET158SD1122[O], 1[N], 8[C],
ILE159CD1424[C],
ILE159CG1222[C],
THR162OG1222[C],
GLU189OE2421[C], 1[N], 2[O],
GLU189OE1522[N], 2[C], 1[O],
GLU189CD321[C], 1[N], 1[O],
ARG193CZ2222[P], 7[O], 5[N], 8[C],
ARG193CG1627[C], 5[N], 4[O],
ARG193CD2026[O], 1[P], 5[N], 8[C],
ARG193NE2127[C], 5[N], 2[P], 7[O],
LEU194CG724[C], 3[N],
LEU194CD1422[N], 2[C],
LEU194CD2724[C], 3[N],
PRO195CD321[C], 2[N],
PRO195CG121[N],
LYS202CE222[O],
LYS202NZ423[O], 1[P],
LYS202CG1223[C], 3[N], 1[P], 5[O],
LYS202CD722[N], 1[C], 1[P], 3[O],
MET203CE221[C], 1[N],
MET203CG821[O], 3[N], 4[C],
MET203SD823[N], 5[C],
SER204OG1823[N], 2[C], 10[O], 3[P],
LYS205CG321[P], 2[O],
LYS205CD121[O],
LYS205CE121[O],
SER206OG1123[P], 8[O],
LEU207CD2221[O], 1[P],
LEU207CG722[P], 5[O],
LEU207CD1721[N], 4[O], 2[P],
ASN209OD1221[O], 1[N],
ASN209ND2121[N],
TYR212CE2121[O],
TYR212CZ121[O],
Total = 139



Download csv file of statistical distribution of contacts