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 :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: FMN_A_3(2NLI) / Model_3(2NLI/A) = [10.5] Download773.1718.42MEAGAFGYIRGGSEDEWTMKENTTSFNTKKIMPRILRGIDSADLHTSVFGIELDTPIIQAPSAAQGLAHEKGEADTAKGVAAAGSIFSISTYANTTIKDAADAAPGAPQFFQLYMSKDDRFNEFILNKAVEAGAKAIILTADSTLGGYREEDVINQFQFPLPMPNLAAYSEQSASGNGEGKGIAEIYAAAKQGLTPDDIKTIKEITHLPVIVKGIQSPEDAVIAISAGADGIWVSNHGGRQLDGGPASFEVLPKIAEVVNKRVPVIFDSGVRRGEHVFKALASGADLVAIGRPVIYGLNLVGQKE
Complex: GLV_A_3(2RDU) / Model_10(2RDU/A) = [3.5] Download236.3130.56MEAGAFGYIRGGSEDEWTMKENTTSFNTKKIMPRILRGIDSADLHTSVFGIELDTPIIQAPSAAQGLAHEKGEADTAKGVAAAGSIFSISTYANTTIKDAADAAPGAPQFFQLYMSKDDRFNEFILNKAVEAGAKAIILTADSTLGGYREEDVINQFQFPLPMPNLAAYSEQSASGNGEGKGIAEIYAAAKQGLTPDDIKTIKEITHLPVIVKGIQSPEDAVIAISAGADGIWVSNHGGRQLDGGPASFEVLPKIAEVVNKRVPVIFDSGVRRGEHVFKALASGADLVAIGRPVIYGLNLVGQKE
Complex: 173_K_11(1SZE) / Model_70(1SZE/B) = [3.5] Download842.5627.11MEAGAFGYIRGGSEDEWTMKENTTSFNTKKIMPRILRGIDSADLHTSVFGIELDTPIIQAPSAAQGLAHEKGEADTAKGVAAAGSIFSISTYANTTIKDAADAAPGAPQFFQLYMSKDDRFNEFILNKAVEAGAKAIILTADSTLGGYREEDVINQFQFPLPMPNLAAYSEQSASGNGEGKGIAEIYAAAKQGLTPDDIKTIKEITHLPVIVKGIQSPEDAVIAISAGADGIWVSNHGGRQLDGGPASFEVLPKIAEVVNKRVPVIFDSGVRRGEHVFKALASGADLVAIGRPVIYGLNLVGQKE
Complex: PYR_I_9(1SZF) / Model_79(1SZF/A) = [3.1] Download416.6728.21MEAGAFGYIRGGSEDEWTMKENTTSFNTKKIMPRILRGIDSADLHTSVFGIELDTPIIQAPSAAQGLAHEKGEADTAKGVAAAGSIFSISTYANTTIKDAADAAPGAPQFFQLYMSKDDRFNEFILNKAVEAGAKAIILTADSTLGGYREEDVINQFQFPLPMPNLAAYSEQSASGNGEGKGIAEIYAAAKQGLTPDDIKTIKEITHLPVIVKGIQSPEDAVIAISAGADGIWVSNHGGRQLDGGPASFEVLPKIAEVVNKRVPVIFDSGVRRGEHVFKALASGADLVAIGRPVIYGLNLVGQKE
Consensus
[pKd Mean = 5.15]
-567
(s=250)
26
(s=4)
MEAGAFGYIRGGSEDEWTMKENTTSFNTKKIMPRILRGIDSADLHTSVFGIELDTPIIQAPSAAQGLAHEKGEADTAKGVAAAGSIFSISTYANTTIKDAADAAPGAPQFFQLYMSKDDRFNEFILNKAVEAGAKAIILTADSTLGGYREEDVINQFQFPLPMPNLAAYSEQSASGNGEGKGIAEIYAAAKQGLTPDDIKTIKEITHLPVIVKGIQSPEDAVIAISAGADGIWVSNHGGRQLDGGPASFEVLPKIAEVVNKRVPVIFDSGVRRGEHVFKALASGADLVAIGRPVIYGLNLVGQKE



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]
TYR8CZ35410[O], 2[N], 23[C],
TYR8CD22641[N], 7[O], 18[C],
TYR8CE13041[N], 9[O], 20[C],
TYR8CE234410[O], 2[N], 22[C],
TYR8CD122415[C], 7[O],
TYR8CG2146[O], 15[C],
ILE9CG21048[C], 2[O],
ILE9CG1747[C],
ILE9CD1545[C],
MET19SD241[P], 1[O],
MET19CG342[O], 1[P],
ASN22OD1242[O],
ASN22CG541[C], 3[O], 1[P],
ASN22ND2744[O], 2[C], 1[P],
THR23OG1141[O],
PHE26CZ141[O],
PHE26CE1141[O],
GLN59NE2643[C], 3[O],
PRO61CG2044[N], 5[O], 11[C],
PRO61CD2144[N], 5[O], 12[C],
SER62OG28418[C], 6[O], 4[N],
GLN65NE21141[O], 1[N], 9[C],
GLN65CD444[C],
GLN65OE1242[C],
LEU67CG141[C],
LEU67CD1343[C],
SER88OG141[O],
SER90OG3544[N], 11[O], 20[C],
THR91CG2942[O], 1[N], 6[C],
THR91OG1742[O], 1[N], 4[C],
TYR92CD22541[N], 10[O], 14[C],
TYR92CD127418[C], 7[O], 2[N],
TYR92CE12242[N], 6[O], 14[C],
TYR92CZ1941[N], 6[O], 12[C],
TYR92CG26416[C], 8[O], 2[N],
TYR92CE223414[C], 8[O], 1[N],
GLN112CD20410[C], 6[O], 4[N],
GLN112CG1545[C], 6[O], 4[N],
GLN112OE12544[N], 6[O], 15[C],
GLN112NE22544[N], 6[O], 15[C],
TYR114CD12142[N], 5[O], 14[C],
TYR114CZ33418[C], 4[N], 11[O],
TYR114CE12944[N], 8[O], 17[C],
TYR114CE23143[N], 11[O], 17[C],
TYR114CD224416[C], 6[O], 2[N],
TYR114CG1845[O], 1[N], 12[C],
ILE138CG2542[N], 2[O], 1[C],
ILE138CD1342[O], 1[C],
ILE138CG1141[O],
THR140OG11944[N], 7[O], 8[C],
THR140CG22243[N], 8[O], 11[C],
ASP142OD1641[C], 5[O],
ASP142CG242[O],
ASP142OD2242[O],
SER143OG2049[O], 11[C],
ARG149CG943[C], 6[O],
ARG149CD1448[O], 6[C],
ARG149CZ2049[O], 11[C],
ARG149NE1949[O], 10[C],
ASP152OD2242[O],
ASP152OD1441[C], 3[O],
ASP152CG141[O],
PHE157CZ141[O],
PHE157CD1141[O],
PHE157CE1241[C], 1[O],
MET163CE241[C], 1[O],
LYS181CE442[C], 2[O],
LYS181NZ543[O], 2[C],
LYS181CD141[O],
ILE183CG2543[O], 2[C],
ILE183CG1442[O], 2[C],
ILE183CD1341[O], 2[C],
ILE186CG2747[C],
ILE186CG1444[C],
ILE186CD1545[C],
TYR187CE1944[C], 5[O],
TYR187CE2543[O], 2[C],
TYR187CG744[C], 3[O],
TYR187CZ542[C], 3[O],
TYR187CD2744[C], 3[O],
TYR187CD1944[C], 5[O],
LYS213NZ3044[N], 11[O], 15[C],
LYS213CD1549[C], 3[O], 3[N],
LYS213CE2444[N], 8[O], 12[C],
LYS213CG1143[N], 3[O], 5[C],
TRP233NE11046[C], 3[O], 1[N],
TRP233CG443[O], 1[C],
TRP233CE21041[N], 3[O], 6[C],
TRP233CD2441[C], 3[O],
TRP233CE3242[O],
TRP233CZ3242[O],
TRP233CZ21041[N], 3[O], 6[C],
TRP233CD1643[C], 3[O],
SER235OG1541[P], 7[C], 5[O], 2[N],
ASN236OD1841[P], 3[C], 4[O],
ASN236CG442[C], 2[O],
HIS237CG39421[C], 14[O], 4[N],
HIS237CD23443[N], 12[O], 19[C],
HIS237NE233418[C], 12[O], 3[N],
HIS237ND138421[C], 13[O], 4[N],
HIS237CE135420[C], 12[O], 3[N],
ARG240CD43415[O], 3[N], 24[C], 1[P],
ARG240CG3941[P], 21[C], 14[O], 3[N],
ARG240CZ36423[C], 10[O], 3[N],
ARG240NE4644[N], 15[O], 27[C],
GLN241NE21848[O], 10[C],
GLN241OE11346[C], 7[O],
GLN241CG1542[N], 6[O], 7[C],
GLN241CD1748[C], 9[O],
PHE267CE2141[O],
ASP268CG1541[P], 5[C], 7[O], 2[N],
ASP268OD11547[O], 2[N], 5[C], 1[P],
ASP268OD22041[P], 9[C], 8[O], 2[N],
SER269OG1441[P], 1[N], 7[O], 5[C],
VAL271CG1241[O], 1[P],
VAL271CG2641[P], 4[O], 1[C],
ARG272NE541[P], 4[O],
ARG272CZ842[C], 5[O], 1[P],
ARG272CD544[O], 1[P],
ARG272CG441[P], 3[O],
ILE290CG1242[O],
ILE290CD1342[O], 1[P],
ILE290CG2541[P], 3[O], 1[C],
ARG292CZ2141[P], 13[C], 6[O], 1[N],
ARG292CG2041[P], 13[C], 5[O], 1[N],
ARG292CD1541[P], 5[O], 9[C],
ARG292NE1845[O], 12[C], 1[P],
PRO293CG641[P], 5[O],
PRO293CD941[P], 5[O], 3[C],
ILE295CD11542[N], 2[O], 11[C],
ILE295CG2545[C],
ILE295CG11048[C], 2[O],
TYR296CD1241[C], 1[O],
TYR296CE1341[C], 2[O],
TYR296CZ141[C],
Total = 135



Download csv file of statistical distribution of contacts