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] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: UC5_A_2(2HRM) / Model_5(2HRM/A) = [3.9] Download694.1934.47MKVQVKLLDPRLGKEWPLPSYATAGSAGLDLRACLDEAIEIEPGQTVLVKTGMAIYIHDVNFAGLILPRSGLGHKHGIVLGNLVGLIDSDYQGELMVSVWNRGQTTFRLEPGERLAQYVLVPVVQAEFEQVEEFEETLRGAGGFGHTGKQ
Complex: DUP_B_5(5F9K) / Model_159(5F9K/B) = [3.8] Download1169.357.00MKVQVKLLDPRLGKEWPLPSYATAGSAGLDLRACLDEAIEIEPGQTVLVKTGMAIYIHDVNFAGLILPRSGLGHKHGIVLGNLVGLIDSDYQGELMVSVWNRGQTTFRLEPGERLAQYVLVPVVQAEFEQVEEFEETLRGAGGFGHTGKQ
Complex: DUT_C_8(1SM8) / Model_113(1SM8/C) = [3.4] Download1098.8915.15MKVQVKLLDPRLGKEWPLPSYATAGSAGLDLRACLDEAIEIEPGQTVLVKTGMAIYIHDVNFAGLILPRSGLGHKHGIVLGNLVGLIDSDYQGELMVSVWNRGQTTFRLEPGERLAQYVLVPVVQAEFEQVEEFEETLRGAGGFGHTGKQ
Complex: DUD_C_7(1SLH) / Model_117(1SLH/B) = [3.2] Download738.5217.00MKVQVKLLDPRLGKEWPLPSYATAGSAGLDLRACLDEAIEIEPGQTVLVKTGMAIYIHDVNFAGLILPRSGLGHKHGIVLGNLVGLIDSDYQGELMVSVWNRGQTTFRLEPGERLAQYVLVPVVQAEFEQVEEFEETLRGAGGFGHTGKQ
Consensus
[pKd Mean = 3.58]
-925
(s=210)
18
(s=10)
MKVQVKLLDPRLGKEWPLPSYATAGSAGLDLRACLDEAIEIEPGQTVLVKTGMAIYIHDVNFAGLILPRSGLGHKHGIVLGNLVGLIDSDYQGELMVSVWNRGQTTFRLEPGERLAQYVLVPVVQAEFEQVEEFEETLRGAGGFGHTGKQ



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]
THR23CG2343[O],
THR23OG1444[O],
SER26OG1943[P], 4[C], 12[O],
ASP30CG25419[O], 6[P],
ASP30OD22446[P], 18[O],
ASP30OD131423[O], 1[C], 7[P],
LEU31CD1141[N],
LEU48CG241[N], 1[O],
LEU48CD2241[O], 1[N],
LEU48CD1641[N], 2[O], 3[C],
THR51CG2141[O],
THR51OG1141[O],
ILE66CD11042[N], 6[C], 2[O],
ILE66CG2541[O], 3[C], 1[N],
ILE66CG11042[N], 2[O], 6[C],
LEU67CD1242[O],
LEU67CG141[O],
LEU67CD2242[O],
PRO68CD242[O],
PRO68CG141[O],
ARG69CG3047[P], 1[N], 22[O],
ARG69CD2947[P], 1[N], 21[O],
ARG69CZ3448[P], 1[N], 1[C], 24[O],
ARG69NE3448[P], 1[C], 24[O], 1[N],
SER70OG7747[N], 35[O], 27[C], 8[P],
LEU72CG1344[P], 1[N], 8[O],
LEU72CD2845[O], 1[N], 2[P],
LEU72CD1946[O], 3[P],
HIS74NE21342[N], 5[C], 6[O],
HIS74ND1441[N], 2[C], 1[O],
HIS74CG644[C], 1[O], 1[N],
HIS74CE1844[C], 2[O], 2[N],
HIS74CD21442[N], 5[C], 7[O],
LYS75CE1549[C], 4[O], 2[N],
LYS75NZ1542[N], 9[C], 4[O],
LYS75CD1642[N], 9[C], 5[O],
LYS75CG1442[N], 9[C], 3[O],
HIS76CG1042[N], 5[C], 3[O],
HIS76ND1941[N], 2[O], 6[C],
HIS76CD21842[N], 7[O], 7[C], 2[P],
HIS76CE11246[C], 3[O], 2[N], 1[P],
HIS76NE21847[O], 7[C], 2[N], 2[P],
LEU80CD2241[O], 1[C],
LEU80CG241[O], 1[C],
LEU80CD1441[N], 2[C], 1[O],
ASN82ND21342[N], 7[C], 4[O],
ASN82OD1742[N], 1[O], 4[C],
ASN82CG742[N], 4[C], 1[O],
VAL84CG1141[O],
LEU86CD1342[C], 1[O],
LEU86CD2544[C], 1[O],
LEU86CG841[N], 1[O], 6[C],
ILE87CG21449[C], 3[O], 2[N],
ILE87CG11544[O], 9[C], 2[N],
ILE87CD11542[N], 9[C], 4[O],
ASP88OD21742[P], 1[N], 8[C], 6[O],
ASP88OD11141[P], 4[O], 6[C],
ASP88CG1441[P], 1[N], 5[O], 7[C],
ASP90OD1441[O], 3[C],
ASP90CG141[O],
ASP90OD2141[O],
TYR91CZ1741[P], 9[C], 5[O], 2[N],
TYR91CG1641[P], 5[O], 8[C], 2[N],
TYR91CE11544[O], 9[C], 2[N],
TYR91CD11549[C], 4[O], 2[N],
TYR91CE21846[O], 9[C], 2[N], 1[P],
TYR91CD21741[P], 2[N], 8[C], 6[O],
GLU94CG141[O],
LEU95CD1641[O], 3[C], 2[N],
LEU95CG842[N], 5[C], 1[O],
LEU95CD21442[N], 4[O], 8[C],
MET96SD341[O], 1[C], 1[N],
MET96CG1142[N], 3[O], 6[C],
MET96CE241[C], 1[O],
VAL97CG1341[N], 1[C], 1[O],
VAL97CG2542[C], 2[O], 1[N],
SER98OG241[O], 1[C],
ARG114CG841[P], 7[O],
ARG114CZ942[P], 7[O],
ARG114CD1644[P], 12[O],
ARG114NE1149[O], 2[P],
GLN117CD3246[P], 6[C], 20[O],
GLN117CG1843[P], 1[C], 14[O],
GLN117OE135421[O], 7[C], 7[P],
GLN117NE24547[P], 1[N], 10[C], 27[O],
TYR118CE1141[C],
Total = 86



Download csv file of statistical distribution of contacts