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 :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ACP_A_4(5X40) / Model_8(5X40/A) = [5.8] Download514.6910.43MIRIENLSVSYKDTLALKDISLVLHGPTITGIIGPNGAGKSTLLKGMLGIIPHQGQAFLDDKEVKKSLHRIAYVEQKINIDYNFPIKVKECVSLGLFPSIPLFRSLKAKHWKKVQEALEIVGLADYAERQISQLSGGQFQRVLIARCLVQEADYILLDEPFAGIDSVSEEIIMNTLRDLKKAGKTVLIVHHDLSKIPHYFDQVLLVNREVIAFGPTKETFTETNLKEAYGNQLFFNGGDL
Complex: ADP_A_6(3BK7) / Model_33(3BK7/A) = [3.8] Download879.0111.08MIRIENLSVSYKDTLALKDISLVLHGPTITGIIGPNGAGKSTLLKGMLGIIPHQGQAFLDDKEVKKSLHRIAYVEQKINIDYNFPIKVKECVSLGLFPSIPLFRSLKAKHWKKVQEALEIVGLADYAERQISQLSGGQFQRVLIARCLVQEADYILLDEPFAGIDSVSEEIIMNTLRDLKKAGKTVLIVHHDLSKIPHYFDQVLLVNREVIAFGPTKETFTETNLKEAYGNQLFFNGGDL
Consensus
[pKd Mean = 4.80]		-696
(s=182)		10
(s=0)		MIRIENLSVSYKDTLALKDISLVLHGPTITGIIGPNGAGKSTLLKGMLGIIPHQGQAFLDDKEVKKSLHRIAYVEQKINIDYNFPIKVKECVSLGLFPSIPLFRSLKAKHWKKVQEALEIVGLADYAERQISQLSGGQFQRVLIARCLVQEADYILLDEPFAGIDSVSEEIIMNTLRDLKKAGKTVLIVHHDLSKIPHYFDQVLLVNREVIAFGPTKETFTETNLKEAYGNQLFFNGGDL



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]
LEU17CD1121[O],
LEU17CG422[C], 2[O],
LEU17CD2821[P], 2[C], 5[O],
ILE32CG2424[O],
PRO35CG323[O],
PRO35CD323[O],
ASN36OD11324[P], 8[O], 1[C],
ASN36CG1624[P], 11[O], 1[C],
ASN36ND21421[C], 10[O], 3[P],
LYS40CD1821[C], 12[O], 5[P],
LYS40CE19213[O], 1[C], 5[P],
LYS40CG2322[C], 16[O], 5[P],
LYS40NZ23216[O], 2[C], 5[P],
SER41OG26216[O], 4[C], 1[N], 5[P],
THR42OG152219[O], 20[C], 9[N], 4[P],
THR42CG23222[P], 4[N], 14[C], 12[O],
LEU44CD1222[O],
LEU44CG222[O],
LYS45CG424[O],
LYS45CD1021[C], 4[O], 2[P], 3[N],
LYS45NZ2228[C], 5[O], 7[N], 2[P],
LYS45CE1726[O], 5[C], 4[N], 2[P],
ILE51CD1721[C], 3[O], 3[N],
GLN76NE218212[O], 1[C], 5[P],
GLN76OE12225[P], 1[C], 16[O],
GLN76CG1228[O], 1[C], 3[P],
GLN76CD2025[P], 1[C], 14[O],
LYS77CE323[O],
LYS77CD121[O],
LYS77NZ222[O],
ASP158OD11724[P], 1[C], 12[O],
ASP158OD21925[P], 13[O], 1[C],
ASP158CG1329[O], 1[C], 3[P],
GLU159CD1221[C], 8[O], 3[P],
GLU159CG1223[P], 1[C], 8[O],
GLU159OE21424[P], 1[C], 9[O],
GLU159OE11329[O], 1[C], 3[P],
VAL189CG2826[O], 2[P],
VAL189CG11323[P], 9[O], 1[C],
HIS191CG621[C], 4[O], 1[P],
HIS191NE21323[P], 9[O], 1[C],
HIS191CE11321[C], 9[O], 3[P],
HIS191ND1922[P], 6[O], 1[C],
HIS191CD21022[P], 7[O], 1[C],
VAL206CG2322[O], 1[P],
VAL206CG1725[O], 2[P],
Total = 46



Download csv file of statistical distribution of contacts