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] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: ADP_A_5(2HYD) / Model_44(2HYD/A) = [4.6] Download581.6710.13MADCILKMADITKKFSGIRALDCVNLMIERGEIHALCGENGAGKSTLMNVLSGLYPYGSYDGEIFYDGKLCQFKDLKDSEEKGIVIIHQELALSPYLSIKENIFLGNEQAERGVIDWELTEKKTYELLNKVGLSIDPNLLVSQIGVGQQQLVEIAKALSKSVRLLILDEPTAALNEEESANLLRLIRELKEQGVTSIIISHKLNEIVDIADRITILRDGQTIETLENEMISEEHIIRGMVGRDLVDRYPERKPDIGEVYFKVEDWTVYHPLDHERIINDHINLHLKKGEIVGIAGLMGAGRTEFAMSLFGHSYGSKISGRILKEGAEISVKTVPSAIANGLAYVSEDRKSLGLNLLMDIRENVTLSSLDKISQKGVLDKEKEVTEAENFRKKMRIKTNSIHQIVSSLSGGNQQKVVLSKWLMTQPDILFLDEPTRGIDVGAKYEIYTIIEEMAANGKAVCLISSELPEILGMCDRIYTMNEGRITGEVSREDADQEVLMKLMTKEEVG
Consensus
[pKd Mean = 4.60]		-581
(s=0)		10
(s=0)		MADCILKMADITKKFSGIRALDCVNLMIERGEIHALCGENGAGKSTLMNVLSGLYPYGSYDGEIFYDGKLCQFKDLKDSEEKGIVIIHQELALSPYLSIKENIFLGNEQAERGVIDWELTEKKTYELLNKVGLSIDPNLLVSQIGVGQQQLVEIAKALSKSVRLLILDEPTAALNEEESANLLRLIRELKEQGVTSIIISHKLNEIVDIADRITILRDGQTIETLENEMISEEHIIRGMVGRDLVDRYPERKPDIGEVYFKVEDWTVYHPLDHERIINDHINLHLKKGEIVGIAGLMGAGRTEFAMSLFGHSYGSKISGRILKEGAEISVKTVPSAIANGLAYVSEDRKSLGLNLLMDIRENVTLSSLDKISQKGVLDKEKEVTEAENFRKKMRIKTNSIHQIVSSLSGGNQQKVVLSKWLMTQPDILFLDEPTRGIDVGAKYEIYTIIEEMAANGKAVCLISSELPEILGMCDRIYTMNEGRITGEVSREDADQEVLMKLMTKEEVG



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]
LEU21CD1212[O],
LEU21CG313[O],
LEU21CD2413[O], 1[P],
LEU36CG111[O],
LEU36CD1111[O],
ASN40CG1011[C], 2[P], 7[O],
ASN40ND21011[C], 7[O], 2[P],
ASN40OD11312[P], 8[O], 3[C],
LYS44CG917[O], 2[P],
LYS44CD812[P], 6[O],
LYS44CE912[P], 7[O],
LYS44NZ816[O], 2[P],
SER45OG1212[P], 7[O], 2[C], 1[N],
THR46CG22019[C], 6[O], 2[P], 3[N],
THR46OG12715[N], 2[P], 10[O], 10[C],
MET48CE111[O],
ASN49ND2613[O], 1[P], 1[C], 1[N],
ASN49CG111[O],
TYR55CG513[C], 2[N],
TYR55CE11015[C], 5[N],
TYR55CZ1015[C], 5[N],
TYR55CD2714[C], 3[N],
TYR55CE2814[C], 4[N],
TYR55CD1915[C], 4[N],
GLN89NE2212[O],
GLN89OE1514[O], 1[P],
GLN89CG212[O],
GLN89CD413[O], 1[P],
ASP168CG615[O], 1[P],
ASP168OD1611[P], 5[O],
ASP168OD2715[O], 2[P],
GLU169OE2511[P], 4[O],
GLU169CD413[O], 1[P],
GLU169CG312[O], 1[P],
GLU169OE1111[O],
ILE199CG1413[O], 1[P],
ILE199CD1615[O], 1[P],
ILE199CG2611[P], 5[O],
HIS201NE2615[O], 1[P],
HIS201CE1511[P], 4[O],
HIS201ND1411[P], 3[O],
HIS201CD2411[P], 3[O],
HIS201CG212[O],
LEU216CG111[O],
LEU216CD1312[O], 1[P],
Total = 45



Download csv file of statistical distribution of contacts