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] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: DST_A_5(2ZXU) / Model_9(2ZXU/A) = [4.9] Download741.8033.54MKTKIIVIVGPTAVGKTALAIEVAKRFNGEVVSGDSQQVYRGLDIGTAKASPEEQAAVPHHLIDVREITESYSAFDFVSEAKMTIEDIHSRGKLAIIAGGTGLYIQSLLEGYHLGGETPHEEILAYRASLEPYSDEELAHLVEQAGLEIPQFNRRRAMRALEIAHFGQDLENQEILYEPLIICLDDERSQLYERINHRVDLMFEAGLLDEAKWLFDHSPNVQAAKGIGYKELFPYFRGEQTFEEARESLKQATRRFAKRQLTWFRNRMQVTFYQIGESGVQDRILSQIEEFLDD
Complex: DPO_A_4(3CRR) / Model_13(3CRR/A) = [4.2] Download565.7026.68MKTKIIVIVGPTAVGKTALAIEVAKRFNGEVVSGDSQQVYRGLDIGTAKASPEEQAAVPHHLIDVREITESYSAFDFVSEAKMTIEDIHSRGKLAIIAGGTGLYIQSLLEGYHLGGETPHEEILAYRASLEPYSDEELAHLVEQAGLEIPQFNRRRAMRALEIAHFGQDLENQEILYEPLIICLDDERSQLYERINHRVDLMFEAGLLDEAKWLFDHSPNVQAAKGIGYKELFPYFRGEQTFEEARESLKQATRRFAKRQLTWFRNRMQVTFYQIGESGVQDRILSQIEEFLDD
Complex: DMA_B_10(3EPL) / Model_21(3EPL/B) = [3.6] Download767.8922.24MKTKIIVIVGPTAVGKTALAIEVAKRFNGEVVSGDSQQVYRGLDIGTAKASPEEQAAVPHHLIDVREITESYSAFDFVSEAKMTIEDIHSRGKLAIIAGGTGLYIQSLLEGYHLGGETPHEEILAYRASLEPYSDEELAHLVEQAGLEIPQFNRRRAMRALEIAHFGQDLENQEILYEPLIICLDDERSQLYERINHRVDLMFEAGLLDEAKWLFDHSPNVQAAKGIGYKELFPYFRGEQTFEEARESLKQATRRFAKRQLTWFRNRMQVTFYQIGESGVQDRILSQIEEFLDD
Consensus
[pKd Mean = 4.23]		-691
(s=89)		27
(s=4)		MKTKIIVIVGPTAVGKTALAIEVAKRFNGEVVSGDSQQVYRGLDIGTAKASPEEQAAVPHHLIDVREITESYSAFDFVSEAKMTIEDIHSRGKLAIIAGGTGLYIQSLLEGYHLGGETPHEEILAYRASLEPYSDEELAHLVEQAGLEIPQFNRRRAMRALEIAHFGQDLENQEILYEPLIICLDDERSQLYERINHRVDLMFEAGLLDEAKWLFDHSPNVQAAKGIGYKELFPYFRGEQTFEEARESLKQATRRFAKRQLTWFRNRMQVTFYQIGESGVQDRILSQIEEFLDD



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]
ILE8CG2433[O], 1[P],
PRO11CD837[O], 1[P],
PRO11CG837[O], 1[P],
THR12CG22936[P], 5[C], 17[O], 1[S],
THR12OG13231[S], 20[O], 6[P], 5[C],
VAL14CG12036[P], 14[O],
VAL14CG22736[P], 1[S], 20[O],
LYS16CE27319[O], 1[S], 1[C], 6[P],
LYS16NZ28320[O], 1[S], 1[C], 6[P],
LYS16CG2636[P], 20[O],
LYS16CD2531[S], 18[O], 6[P],
THR17CG223317[O], 6[P],
THR17OG12836[P], 1[C], 20[O], 1[S],
SER33OG131[O],
ASP35OD21231[S], 5[O], 2[P], 4[C],
ASP35CG1431[S], 7[O], 2[P], 4[C],
ASP35OD11934[P], 4[C], 10[O], 1[S],
GLN37NE2131[O],
GLN37CD131[O],
GLN37CG535[C],
GLN37OE1431[P], 3[O],
GLN38CD1633[P], 2[C], 10[O], 1[S],
GLN38NE223315[O], 1[S], 2[C], 5[P],
GLN38OE11231[C], 3[P], 8[O],
GLN38CG1338[O], 1[S], 2[C], 2[P],
THR47OG1634[C], 1[O], 1[S],
THR47CG2535[C],
HIS60NE2131[O],
THR101OG1232[O],
CYS183SG131[O],
LEU184CD2735[O], 2[P],
LEU184CG434[O],
LEU184CD1131[O],
LEU191CD1531[P], 4[O],
ARG194CG333[O],
ARG194CD431[P], 3[O],
ARG194NE635[O], 1[P],
ARG194CZ434[O],
ILE195CG2333[C],
ILE195CG1632[O], 1[S], 3[C],
ILE195CD1935[O], 3[C], 1[P],
ARG198NE2935[C], 6[P], 1[S], 17[O],
ARG198CD2531[S], 14[O], 5[P], 5[C],
ARG198CG1532[P], 5[C], 7[O], 1[S],
ARG198CZ3235[C], 6[P], 1[S], 20[O],
VAL199CG1131[C],
VAL199CG2434[C],
MET202SD631[S], 5[C],
MET202CE1231[S], 4[O], 2[P], 5[C],
MET202CG333[C],
LEU207CD1131[C],
LEU207CD2131[C],
ILE227CD1333[C],
ILE227CG2535[C],
ILE227CG1535[C],
TYR229CE2434[C],
TYR229CD2333[C],
TYR229CZ131[C],
LEU249CD1333[C],
LEU249CD2131[C],
LEU249CG232[C],
THR253OG1535[C],
THR253CG2735[C], 1[S], 1[O],
PHE256CD1333[C],
PHE256CG735[C], 2[O],
PHE256CD21231[S], 4[O], 2[P], 5[C],
PHE256CE21532[P], 5[C], 7[O], 1[S],
PHE256CZ1133[O], 1[S], 5[C], 2[P],
PHE256CE1533[C], 2[O],
GLN260NE21934[C], 3[P], 1[S], 11[O],
GLN260CD1232[C], 2[P], 1[S], 7[O],
GLN260CG332[O], 1[C],
GLN260OE11534[C], 2[P], 1[S], 8[O],
Total = 73



Download csv file of statistical distribution of contacts