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 :C2_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 C2_S1
Complex: CRM_A_4(1KZL) / Model_39(1KZL/A) = [6.1]	Download	1092.43	14.78	MFTGIIEEIGKVERIQKDSRNCKLSIKASKILTDIHLGDSIAVNGICLTVTHFNHQSFTVDVMNETWSRTALTLLKHGSEVNLERALSVNGRLGGHVVTGHIDGTGKISSIKKDDNAVWHQINTQKEILDLIVEKGSITIDGISLTVAKVSKVNFSVSVIPHTLEQTILKSKQVGSTVNLENDILGKYVQKLMDNSPKSEISKELLYQNGF
Consensus [pKd Mean = 6.10]	-	1092 (s=0)	14 (s=0)	MFTGIIEEIGKVERIQKDSRNCKLSIKASKILTDIHLGDSIAVNGICLTVTHFNHQSFTVDVMNETWSRTALTLLKHGSEVNLERALSVNGRLGGHVVTGHIDGTGKISSIKKDDNAVWHQINTQKEILDLIVEKGSITIDGISLTVAKVSKVNFSVSVIPHTLEQTILKSKQVGSTVNLENDILGKYVQKLMDNSPKSEISKELLYQNGF

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]
MET	1	CG	1	1	1[O],
PHE	2	CE1	6	1	3[C], 3[O],
PHE	2	CZ	5	1	3[O], 2[C],
SER	40	OG	14	1	2[N], 4[O], 8[C],
ILE	46	CD1	9	1	5[C], 4[O],
ILE	46	CG2	22	1	4[N], 11[C], 7[O],
ILE	46	CG1	10	1	1[N], 5[C], 4[O],
CYS	47	SG	23	1	4[N], 13[C], 6[O],
LEU	48	CD2	22	1	12[C], 6[O], 4[N],
LEU	48	CD1	15	1	3[O], 8[C], 4[N],
LEU	48	CG	21	1	6[O], 11[C], 4[N],
THR	49	OG1	19	1	4[N], 5[O], 10[C],
THR	49	CG2	13	1	2[N], 3[O], 8[C],
THR	51	CG2	3	1	1[N], 1[O], 1[C],
THR	51	OG1	1	1	1[O],
VAL	60	CG1	6	1	2[N], 1[O], 3[C],
VAL	60	CG2	5	1	2[O], 2[C], 1[N],
ASP	61	CG	5	1	1[N], 2[O], 2[C],
ASP	61	OD1	3	1	1[N], 1[O], 1[C],
ASP	61	OD2	3	1	1[N], 1[C], 1[O],
VAL	62	CG2	8	1	4[C], 2[O], 2[N],
VAL	62	CG1	12	1	7[C], 3[O], 2[N],
MET	63	CE	4	1	1[C], 1[O], 2[N],
MET	63	SD	8	1	4[C], 2[O], 2[N],
MET	63	CG	15	1	4[N], 3[O], 8[C],
GLU	65	CG	10	1	5[C], 4[O], 1[N],
GLU	65	OE2	3	1	2[O], 1[C],
GLU	65	CD	5	1	2[O], 3[C],
GLU	65	OE1	5	1	2[O], 3[C],
THR	66	OG1	22	1	4[N], 7[O], 11[C],
THR	66	CG2	20	1	10[C], 6[O], 4[N],
TRP	67	CD1	1	1	1[O],
TRP	67	CG	1	1	1[O],
ARG	69	CG	6	1	3[C], 3[O],
ARG	69	CD	7	1	4[C], 3[O],
ARG	69	NE	6	1	3[O], 3[C],
ARG	69	CZ	6	1	3[O], 3[C],
THR	70	CG2	8	1	4[O], 4[C],
THR	70	OG1	7	1	3[O], 4[C],
LEU	72	CD1	10	1	3[O], 5[C], 2[N],
LEU	72	CG	2	1	1[O], 1[C],
THR	99	OG1	3	1	3[O],
HIS	101	NE2	22	1	12[C], 7[O], 3[N],
HIS	101	CG	17	1	10[C], 6[O], 1[N],
HIS	101	CD2	21	1	6[O], 12[C], 3[N],
HIS	101	ND1	18	1	1[N], 11[C], 6[O],
HIS	101	CE1	22	1	12[C], 7[O], 3[N],
ILE	102	CD1	6	1	3[C], 3[O],
ILE	102	CG1	8	1	4[O], 4[C],
ILE	102	CG2	7	1	4[O], 3[C],
ASP	103	OD2	2	1	1[C], 1[O],
ASP	103	OD1	1	1	1[O],
ASP	103	CG	1	1	1[O],
ASN	179	CG	2	1	1[C], 1[O],
ASN	179	OD1	3	1	1[O], 2[C],
GLU	181	CD	1	1	1[O],
GLU	181	CG	1	1	1[O],
GLU	181	OE2	2	1	2[O],
Total = 58

Download csv file of statistical distribution of contacts