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 :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: U20_A_4(2QIA) / Model_121(2QIA/A) = [7.2] Download1319.1122.93MSNHDLIHSTAIIDPSAVIASDVQIGPYCIIGPQVTIGAGTKLHSHVVVGGFTRIGQNNEIFQFASVGEVCQDLKYKGEETWLEIGNNNLIREHCSLHRGTVQDNALTKIGSHNLLMVNTHIAHDCIVGDHNIFANNVGVAGHVHIGDHVIVGGNSGIHQFCKIDSYSMIGGASLILKDVPAYVMASGNPAHAFGINIEGMRRKGWSKNTIQGLREAYKLIFKSGLTSVQAIDQIKSEILPSVPEAQLLIDSLEQSERGIVR
Complex: U21_X_2(2QIV) / Model_120(2QIV/X) = [5.8] Download938.5023.77MSNHDLIHSTAIIDPSAVIASDVQIGPYCIIGPQVTIGAGTKLHSHVVVGGFTRIGQNNEIFQFASVGEVCQDLKYKGEETWLEIGNNNLIREHCSLHRGTVQDNALTKIGSHNLLMVNTHIAHDCIVGDHNIFANNVGVAGHVHIGDHVIVGGNSGIHQFCKIDSYSMIGGASLILKDVPAYVMASGNPAHAFGINIEGMRRKGWSKNTIQGLREAYKLIFKSGLTSVQAIDQIKSEILPSVPEAQLLIDSLEQSERGIVR
Complex: SOG_D_4(1J2Z) / Model_18(1J2Z/A) = [3.3] Download1221.1812.65MSNHDLIHSTAIIDPSAVIASDVQIGPYCIIGPQVTIGAGTKLHSHVVVGGFTRIGQNNEIFQFASVGEVCQDLKYKGEETWLEIGNNNLIREHCSLHRGTVQDNALTKIGSHNLLMVNTHIAHDCIVGDHNIFANNVGVAGHVHIGDHVIVGGNSGIHQFCKIDSYSMIGGASLILKDVPAYVMASGNPAHAFGINIEGMRRKGWSKNTIQGLREAYKLIFKSGLTSVQAIDQIKSEILPSVPEAQLLIDSLEQSERGIVR
Consensus
[pKd Mean = 5.43]
-1159
(s=161)
19
(s=5)
MSNHDLIHSTAIIDPSAVIASDVQIGPYCIIGPQVTIGAGTKLHSHVVVGGFTRIGQNNEIFQFASVGEVCQDLKYKGEETWLEIGNNNLIREHCSLHRGTVQDNALTKIGSHNLLMVNTHIAHDCIVGDHNIFANNVGVAGHVHIGDHVIVGGNSGIHQFCKIDSYSMIGGASLILKDVPAYVMASGNPAHAFGINIEGMRRKGWSKNTIQGLREAYKLIFKSGLTSVQAIDQIKSEILPSVPEAQLLIDSLEQSERGIVR



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]
CYS71CA232[O],
CYS71O131[O],
CYS71C634[O], 2[C],
CYS71CB433[O], 1[C],
CYS71SG131[O],
GLN72NE217313[C], 4[O],
GLN72CD17312[C], 5[O],
GLN72OE11337[C], 6[O],
GLN72CG1439[C], 5[O],
GLN72N1539[C], 6[O],
GLN72O2632[N], 15[C], 9[O],
GLN72CB2238[O], 14[C],
GLN72CA17311[C], 6[O],
GLN72C2839[O], 17[C], 2[N],
ASP73N3139[O], 2[N], 20[C],
ASP73O532[C], 3[O],
ASP73OD227312[O], 2[N], 13[C],
ASP73CG3232[N], 18[C], 12[O],
ASP73OD13832[N], 21[C], 15[O],
ASP73CA3232[N], 20[C], 10[O],
ASP73CB34312[O], 2[N], 20[C],
ASP73C1736[O], 2[N], 9[C],
LEU74C432[C], 2[O],
LEU74CD2632[O], 4[C],
LEU74CB1032[N], 5[C], 3[O],
LEU74CG932[N], 5[C], 2[O],
LEU74N18310[C], 2[N], 6[O],
LEU74CD11437[C], 2[N], 5[O],
LEU74CA832[N], 4[C], 2[O],
LEU74O232[O],
LYS75CG737[O],
LYS75CE16310[C], 6[O],
LYS75CD535[O],
LYS75N432[O], 2[C],
LYS75NZ37314[C], 2[N], 3[P], 18[O],
HIS98ND1232[O],
HIS98CB131[O],
HIS98NE2131[O],
HIS98CD2131[O],
HIS98CE1232[O],
HIS98CG333[O],
THR101OG1131[O],
ASP104CG432[O], 2[C],
ASP104OD2935[C], 4[O],
ASP104OD1432[C], 2[O],
HIS121CD216312[C], 4[O],
HIS121CG1334[O], 9[C],
HIS121ND11134[O], 7[C],
HIS121NE220315[C], 5[O],
HIS121CE119313[C], 6[O],
HIS121CB332[C], 1[O],
ILE122C131[O],
ALA123CA1635[O], 11[C],
ALA123N734[C], 3[O],
ALA123C733[C], 4[O],
ALA123CB25317[C], 8[O],
HIS124CA131[O],
HIS124O232[O],
HIS124N1036[C], 4[O],
HIS124ND128311[O], 1[S], 16[C],
HIS124CD226314[C], 12[O],
HIS124CG2139[O], 12[C],
HIS124CB131[O],
HIS124NE239314[O], 1[S], 22[C], 2[N],
HIS124CE135320[C], 14[O], 1[S],
GLY139CA333[C],
GLY139O10310[C],
GLY139C10310[C],
VAL140N731[O], 6[C],
VAL140CA535[C],
VAL140C21317[C], 4[O],
VAL140O21314[C], 7[O],
ALA141CB3736[O], 1[S], 30[C],
ALA141CA37327[C], 9[O], 1[S],
ALA141O1237[C], 5[O],
ALA141C31321[C], 1[S], 9[O],
ALA141N2534[O], 1[S], 20[C],
GLY142C1034[O], 1[S], 5[C],
GLY142O931[S], 4[O], 4[C],
GLY142N39312[O], 1[S], 26[C],
GLY142CA3231[S], 12[O], 19[C],
HIS143N232[O],
HIS143CG834[C], 4[O],
HIS143CB232[O],
HIS143CD21236[C], 6[O],
HIS143NE21337[C], 6[O],
HIS143CE11034[O], 6[C],
HIS143ND1634[O], 2[C],
GLY157N333[C],
GLY157CA838[C],
GLY157C838[C],
GLY157O737[C],
ILE158CA636[C],
ILE158C838[C],
ILE158O11311[C],
ILE158N838[C],
HIS159CA13313[C],
HIS159C838[C],
HIS159N939[C],
HIS159CE1635[C], 1[O],
HIS159CD2939[C],
HIS159CG939[C],
HIS159O131[C],
HIS159CB14314[C],
HIS159ND1931[O], 8[C],
HIS159NE2836[C], 2[O],
GLN160O333[C],
GLN160OE132311[O], 1[S], 18[C], 2[P],
GLN160CD3631[S], 15[O], 3[P], 17[C],
GLN160N1039[C], 1[S],
GLN160C232[C],
GLN160CG2931[S], 11[O], 3[P], 14[C],
GLN160CB2235[O], 1[S], 16[C],
GLN160NE243317[O], 1[S], 1[N], 21[C], 3[P],
GLN160CA1033[O], 1[S], 6[C],
PHE161CE1432[C], 2[O],
PHE161CD1131[C],
PHE161CZ934[C], 5[O],
PHE161CE21536[C], 1[P], 8[O],
PHE161CD21034[C], 6[O],
PHE161CG232[C],
SER174O131[C],
LEU175CA434[C],
LEU175O232[C],
LEU175CG434[C],
LEU175CD2535[C],
LEU175CD1535[C],
LEU175N232[C],
LEU175C333[C],
LEU175CB434[C],
ILE176CA232[C],
ILE176N434[C],
ILE176O434[C],
ILE176CB131[C],
ILE176C434[C],
LEU177CG636[C],
LEU177CA333[C],
LEU177CD1535[C],
LEU177CD2939[C],
LEU177C131[C],
LEU177N232[C],
LEU177CB535[C],
LEU177O131[C],
ARG258CZ535[C],
ARG258NE333[C],
Total = 145



Download csv file of statistical distribution of contacts