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 :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: HEB_C_10(2ACZ) / Model_3(2ACZ/D) = [7.4]	Download	598.45	45.44	MKSATGLTGSGSRDWFIQRVSAVVLAAYTVVLFGWILCKGGFDYQQWAGFMMTLPMKIFSLLAILSLIAHAWIGMWQVFTDYVTTRQMGPSAKGLRLVLTTAVIIAVFVYAIWGIQIFWAN
Complex: HEM_C_12(1NEK) / Model_1(1NEK/D) = [6.4]	Download	659.07	44.41	MKSATGLTGSGSRDWFIQRVSAVVLAAYTVVLFGWILCKGGFDYQQWAGFMMTLPMKIFSLLAILSLIAHAWIGMWQVFTDYVTTRQMGPSAKGLRLVLTTAVIIAVFVYAIWGIQIFWAN
Consensus [pKd Mean = 6.90]	-	628 (s=30)	44 (s=1)	MKSATGLTGSGSRDWFIQRVSAVVLAAYTVVLFGWILCKGGFDYQQWAGFMMTLPMKIFSLLAILSLIAHAWIGMWQVFTDYVTTRQMGPSAKGLRLVLTTAVIIAVFVYAIWGIQIFWAN

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]
TRP	15	CE2	1	2	1[O],
TRP	15	CG	2	2	2[O],
TRP	15	CD1	6	2	4[C], 2[O],
TRP	15	NE1	6	2	2[O], 4[C],
GLN	18	NE2	43	2	1[F], 4[N], 31[C], 7[O],
GLN	18	OE1	43	2	2[F], 4[N], 29[C], 8[O],
GLN	18	CD	42	2	2[F], 4[N], 30[C], 6[O],
GLN	18	CG	34	2	26[C], 4[N], 2[F], 2[O],
ARG	19	NE	21	2	3[O], 16[C], 2[N],
ARG	19	CG	11	2	10[C], 1[O],
ARG	19	CZ	22	2	4[O], 16[C], 2[N],
ARG	19	CD	19	2	2[N], 15[C], 2[O],
SER	21	OG	18	2	13[C], 4[N], 1[F],
VAL	23	CG1	2	2	2[C],
VAL	23	CG2	6	2	6[C],
LEU	25	CD2	22	2	4[N], 18[C],
LEU	25	CG	31	2	2[F], 4[N], 25[C],
LEU	25	CD1	34	2	2[F], 5[N], 27[C],
TYR	28	CD2	1	2	1[C],
THR	29	CG2	2	2	2[C],
THR	29	OG1	20	2	20[C],
LEU	67	CG	17	2	15[C], 2[N],
LEU	67	CD2	21	2	17[C], 3[N], 1[F],
LEU	67	CD1	23	2	19[C], 3[N],
HIS	70	CE1	64	2	54[C], 8[N], 2[F],
HIS	70	NE2	66	2	56[C], 8[N], 2[F],
HIS	70	ND1	61	2	2[F], 8[N], 51[C],
HIS	70	CG	60	2	50[C], 8[N], 2[F],
HIS	70	CD2	63	2	2[F], 8[N], 53[C],
ILE	73	CG2	10	2	2[O], 8[C],
MET	75	CG	22	2	2[N], 20[C],
MET	75	CE	12	2	12[C],
MET	75	SD	25	2	1[O], 2[N], 22[C],
GLN	77	OE1	30	2	22[C], 8[O],
GLN	77	CG	28	2	8[O], 20[C],
GLN	77	CD	34	2	8[O], 24[C], 2[N],
GLN	77	NE2	40	2	8[O], 4[N], 28[C],
VAL	78	CG1	14	2	10[C], 4[O],
VAL	78	CG2	22	2	16[C], 2[N], 4[O],
ASP	81	OD1	1	2	1[O],
ASP	81	CG	2	2	2[O],
ASP	81	OD2	6	2	4[O], 2[C],
TYR	82	CE1	1	2	1[O],
TYR	82	CZ	1	2	1[O],
Total = 44

Download csv file of statistical distribution of contacts