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 :C5_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C5_S1
Complex: GG6_D_15(2P7Q) / Model_31(2P7Q/D) = [4.2]	Download	602.02	0.93	MQNSSNKLPKTYNHIAFKIDEQDIDSFVSKIQMLGLTVEPGRSRVKGEASSIYFYDYDNHLFELHTGTLQERLKSYNSTT
Complex: CIT_C_3(2P7K) / Model_28(2P7K/B) = [3.2]	Download	894.51	3.50	MQNSSNKLPKTYNHIAFKIDEQDIDSFVSKIQMLGLTVEPGRSRVKGEASSIYFYDYDNHLFELHTGTLQERLKSYNSTT
Complex: FCN_A_4(4JH6) / Model_63(4JH6/A) = [3.1]	Download	532.32	10.50	MQNSSNKLPKTYNHIAFKIDEQDIDSFVSKIQMLGLTVEPGRSRVKGEASSIYFYDYDNHLFELHTGTLQERLKSYNSTT
Consensus [pKd Mean = 3.50]	-	676 (s=156)	4 (s=4)	MQNSSNKLPKTYNHIAFKIDEQDIDSFVSKIQMLGLTVEPGRSRVKGEASSIYFYDYDNHLFELHTGTLQERLKSYNSTT

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]
TYR	12	CG	19	3	2[P], 10[O], 7[C],
TYR	12	CD1	19	3	11[O], 6[C], 2[P],
TYR	12	CE2	29	3	15[O], 12[C], 2[P],
TYR	12	CZ	29	3	2[P], 12[C], 15[O],
TYR	12	CD2	24	3	2[P], 9[C], 13[O],
TYR	12	CE1	26	3	10[C], 14[O], 2[P],
HIS	14	NE2	29	3	15[O], 12[C], 2[P],
HIS	14	CE1	29	3	12[C], 15[O], 2[P],
HIS	14	ND1	23	3	2[P], 9[C], 12[O],
HIS	14	CD2	24	3	10[C], 12[O], 2[P],
HIS	14	CG	21	3	11[O], 8[C], 2[P],
ARG	42	CD	19	3	7[C], 10[O], 2[P],
ARG	42	CZ	18	3	6[C], 10[O], 2[P],
ARG	42	CG	12	3	1[P], 7[O], 4[C],
ARG	42	NE	20	3	7[C], 11[O], 2[P],
ARG	44	CZ	19	3	1[P], 10[O], 8[C],
ARG	44	CG	11	3	6[C], 5[O],
ARG	44	NE	17	3	7[C], 9[O], 1[P],
ARG	44	CD	17	3	9[O], 8[C],
VAL	45	CG2	4	3	3[O], 1[C],
GLU	48	OE1	21	3	8[C], 11[O], 2[P],
GLU	48	OE2	11	3	2[P], 3[C], 6[O],
GLU	48	CD	16	3	5[C], 9[O], 2[P],
GLU	48	CG	13	3	2[P], 7[O], 4[C],
SER	51	OG	27	3	14[O], 11[C], 2[P],
TYR	53	CE1	24	3	2[P], 13[O], 9[C],
TYR	53	CE2	28	3	2[P], 12[C], 14[O],
TYR	53	CZ	28	3	2[P], 12[C], 14[O],
TYR	53	CD1	18	3	9[O], 7[C], 2[P],
TYR	53	CD2	21	3	2[P], 9[C], 10[O],
TYR	53	CG	14	3	6[C], 7[O], 1[P],
LEU	61	CD2	3	3	3[O],
GLU	63	OE1	30	3	16[O], 12[C], 2[P],
GLU	63	CG	23	3	2[P], 11[C], 10[O],
GLU	63	CD	30	3	16[O], 12[C], 2[P],
GLU	63	OE2	30	3	2[P], 12[C], 16[O],
HIS	65	NE2	20	3	2[P], 10[O], 8[C],
HIS	65	CG	23	3	10[C], 11[O], 2[P],
HIS	65	ND1	23	3	11[O], 10[C], 2[P],
HIS	65	CE1	24	3	11[O], 11[C], 2[P],
HIS	65	CD2	19	3	7[C], 10[O], 2[P],
LEU	69	CD1	3	3	1[C], 2[O],
ARG	72	CG	14	3	2[P], 8[C], 4[O],
ARG	72	CD	23	3	11[O], 10[C], 2[P],
ARG	72	NE	26	3	2[P], 14[O], 10[C],
ARG	72	CZ	26	3	10[C], 14[O], 2[P],
TYR	76	CE1	1	3	1[O],
TYR	76	CE2	2	3	1[C], 1[O],
TYR	76	CZ	3	3	2[C], 1[O],
Total = 49

Download csv file of statistical distribution of contacts