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: COA_C_15(5T02) / Model_41(5T02/C) = [5.9]	Download	1483.00	21.78	MPTLDEMTTVTDDQSELTMSVLMTPDMANFSGNVHGGTILKLLDQVAYACASRYSGSYVVTLSVDKVNFKEPIYVGELVTFLASVNHVGRTSMEVGIRVEAQNIQKRTVRHTNSCYFTMVAVDEHGKPRKVPKLNLDTEWKRCRFEAAEHRKVLRLQENHNPSCSMYKKTS
Consensus [pKd Mean = 5.90]	-	1483 (s=0)	21 (s=0)	MPTLDEMTTVTDDQSELTMSVLMTPDMANFSGNVHGGTILKLLDQVAYACASRYSGSYVVTLSVDKVNFKEPIYVGELVTFLASVNHVGRTSMEVGIRVEAQNIQKRTVRHTNSCYFTMVAVDEHGKPRKVPKLNLDTEWKRCRFEAAEHRKVLRLQENHNPSCSMYKKTS

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]
ASP	44	CG	1	1	1[C],
ASP	44	OD1	2	1	1[N], 1[C],
ASP	44	OD2	1	1	1[C],
VAL	60	CG1	14	1	2[O], 2[N], 10[C],
VAL	60	CG2	17	1	2[N], 4[O], 11[C],
THR	61	CG2	8	1	5[C], 1[O], 1[S], 1[N],
THR	61	OG1	7	1	1[O], 1[S], 1[N], 4[C],
LEU	62	CD2	35	1	3[P], 18[C], 8[O], 6[N],
LEU	62	CD1	37	1	7[N], 9[O], 19[C], 2[P],
LEU	62	CG	36	1	19[C], 1[P], 7[N], 9[O],
SER	63	OG	9	1	5[N], 4[C],
HIS	87	NE2	1	1	1[O],
HIS	87	ND1	1	1	1[O],
HIS	87	CE1	3	1	1[P], 2[O],
VAL	88	CG1	1	1	1[O],
ARG	90	CD	7	1	1[P], 2[C], 4[O],
ARG	90	CG	6	1	1[C], 1[P], 4[O],
ARG	90	NE	6	1	1[C], 1[P], 4[O],
ARG	90	CZ	10	1	1[P], 3[C], 6[O],
THR	91	CG2	13	1	4[C], 2[P], 7[O],
THR	91	OG1	25	1	10[C], 3[P], 1[N], 11[O],
SER	92	OG	19	1	7[O], 2[N], 1[P], 9[C],
MET	93	CG	1	1	1[O],
THR	118	CG2	18	1	9[C], 4[O], 5[N],
THR	118	OG1	8	1	5[C], 3[N],
MET	119	CE	1	1	1[N],
VAL	120	CG2	37	1	3[P], 17[C], 13[O], 4[N],
VAL	120	CG1	30	1	13[O], 2[N], 3[P], 12[C],
VAL	122	CG2	12	1	3[O], 1[N], 8[C],
VAL	122	CG1	4	1	3[C], 1[O],
LYS	127	CG	1	1	1[C],
PRO	128	CG	26	1	3[P], 11[C], 12[O],
PRO	128	CD	20	1	8[C], 2[P], 10[O],
LYS	130	CG	1	1	1[O],
VAL	131	CG1	1	1	1[O],
VAL	131	CG2	3	1	1[P], 2[O],
LYS	152	CD	18	1	8[C], 1[P], 3[N], 6[O],
LYS	152	CE	21	1	6[O], 4[N], 1[P], 10[C],
LYS	152	NZ	19	1	7[O], 2[N], 1[P], 9[C],
LYS	152	CG	17	1	1[P], 8[C], 5[O], 3[N],
ARG	155	CD	9	1	4[C], 5[N],
ARG	155	NE	10	1	5[N], 5[C],
ARG	155	CG	7	1	4[C], 3[N],
ARG	155	CZ	7	1	4[C], 3[N],
LEU	156	CD1	18	1	5[N], 4[O], 8[C], 1[P],
LEU	156	CD2	23	1	7[O], 5[N], 1[P], 10[C],
LEU	156	CG	17	1	4[O], 5[N], 8[C],
GLU	158	CD	2	1	2[N],
GLU	158	CG	2	1	2[N],
GLU	158	OE1	3	1	2[N], 1[C],
ASN	159	OD1	10	1	5[C], 5[N],
ASN	159	ND2	13	1	1[O], 5[N], 7[C],
ASN	159	CG	10	1	5[N], 5[C],
Total = 53

Download csv file of statistical distribution of contacts