Atome 2 Filter


Binding Site Information :		Doc...
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] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ATP_J_5(4YMU) / Model_20(4YMU/J) = [5.1]	Download	738.08	11.62	MNDVLTLENLHHTFEKGTINENHVLKGINLSLDPGDFVTIIGGNGAGKSTLLNSIAGTFSVDQGQILLNGKNITKKSVVERSKSISRVFQDPKLGTAVRLTVEENLALAMKRGKKRGFFRGVKPQDRTFFKDQLVRLNLGLENRLSSEIGLLSGGQRQAITLLMATLQRPELILLDEHTAALDPATSKTVMELTEKLITEQNLTAFMVTHDMEDAIRYGSRLIMLHQGRIVVDIQQEEKQQLTVPQLLALFKQNSGTALKDDQVLLSS
Consensus [pKd Mean = 5.10]	-	738 (s=0)	11 (s=0)	MNDVLTLENLHHTFEKGTINENHVLKGINLSLDPGDFVTIIGGNGAGKSTLLNSIAGTFSVDQGQILLNGKNITKKSVVERSKSISRVFQDPKLGTAVRLTVEENLALAMKRGKKRGFFRGVKPQDRTFFKDQLVRLNLGLENRLSSEIGLLSGGQRQAITLLMATLQRPELILLDEHTAALDPATSKTVMELTEKLITEQNLTAFMVTHDMEDAIRYGSRLIMLHQGRIVVDIQQEEKQQLTVPQLLALFKQNSGTALKDDQVLLSS

Statistical distribution of contacts between receptors and ligands in all complexes :
(only contacts < 8A are taken into consideration)

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	24	CG1	23	1	10[O], 8[C], 3[N], 2[P],
VAL	24	CG2	22	1	1[P], 7[O], 10[C], 4[N],
LEU	25	CD1	1	1	1[O],
LEU	25	CD2	5	1	1[P], 3[O], 1[C],
LEU	25	CG	2	1	1[C], 1[O],
ILE	40	CG2	2	1	2[O],
ASN	44	CG	9	1	7[O], 2[P],
ASN	44	OD1	10	1	2[P], 8[O],
ASN	44	ND2	7	1	5[O], 2[P],
LYS	48	CE	12	1	9[O], 3[P],
LYS	48	CG	13	1	3[P], 10[O],
LYS	48	CD	12	1	3[P], 9[O],
LYS	48	NZ	13	1	10[O], 3[P],
SER	49	OG	15	1	3[P], 2[C], 10[O],
THR	50	CG2	18	1	8[C], 5[O], 4[N], 1[P],
THR	50	OG1	27	1	2[P], 10[C], 10[O], 5[N],
ASN	53	ND2	9	1	1[P], 2[C], 4[O], 2[N],
ASN	53	CG	4	1	1[N], 2[O], 1[C],
PHE	59	CD1	9	1	5[C], 4[N],
PHE	59	CE1	11	1	1[O], 5[C], 5[N],
PHE	59	CE2	20	1	9[C], 5[O], 5[N], 1[P],
PHE	59	CD2	16	1	1[P], 6[C], 4[O], 5[N],
PHE	59	CG	9	1	4[N], 4[C], 1[O],
PHE	59	CZ	18	1	1[P], 5[N], 8[C], 4[O],
GLN	90	CG	1	1	1[O],
GLN	90	CD	4	1	3[O], 1[P],
GLN	90	NE2	3	1	1[P], 2[O],
GLN	90	OE1	7	1	1[P], 6[O],
ASP	176	CG	5	1	4[O], 1[P],
ASP	176	OD1	5	1	4[O], 1[P],
ASP	176	OD2	10	1	3[P], 7[O],
GLU	177	CD	12	1	9[O], 3[P],
GLU	177	OE2	13	1	3[P], 10[O],
GLU	177	CG	9	1	2[P], 7[O],
GLU	177	OE1	13	1	10[O], 3[P],
VAL	208	CG1	12	1	9[O], 3[P],
VAL	208	CG2	5	1	1[P], 4[O],
HIS	210	ND1	6	1	1[P], 5[O],
HIS	210	CE1	8	1	2[P], 6[O],
HIS	210	NE2	9	1	7[O], 2[P],
HIS	210	CD2	8	1	2[P], 6[O],
HIS	210	CG	5	1	1[P], 4[O],
LEU	225	CD1	4	1	3[O], 1[P],
LEU	225	CG	1	1	1[O],
Total = 44

Download csv file of statistical distribution of contacts