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: TRS_B_24(4HFQ) / Model_21(4HFQ/B) = [3.5]	Download	480.12	-2.12	MKTSDFVKYLQRMIAITDTGLTFTKDPFDRERYEDLRSLLSEMLNQVSDLDADEVAELLKPTSAYATPLMDVRAWIVEDEKICLVRGQGENDWALPGGFGEVGYSPTENILKEIEEETGFKAKVERLLAVFDTNRFQLQSKQYAKFVFECKLLDGQFQENQEIADLQFFAIDQLPNLSEKRITKEQIELLWQVYQGHRGQYLD
Consensus [pKd Mean = 3.50]	-	480 (s=0)	-2 (s=0)	MKTSDFVKYLQRMIAITDTGLTFTKDPFDRERYEDLRSLLSEMLNQVSDLDADEVAELLKPTSAYATPLMDVRAWIVEDEKICLVRGQGENDWALPGGFGEVGYSPTENILKEIEEETGFKAKVERLLAVFDTNRFQLQSKQYAKFVFECKLLDGQFQENQEIADLQFFAIDQLPNLSEKRITKEQIELLWQVYQGHRGQYLD

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]
PHE	28	CZ	1	1	1[O],
ASP	71	CG	5	1	2[O], 2[C], 1[N],
ASP	71	OD1	6	1	1[N], 3[C], 2[O],
ASP	71	OD2	4	1	2[O], 2[C],
ARG	73	NE	7	1	4[C], 2[O], 1[N],
ARG	73	CG	3	1	2[O], 1[C],
ARG	73	CD	6	1	2[O], 3[C], 1[N],
ARG	73	CZ	8	1	1[N], 3[O], 4[C],
VAL	85	CG2	8	1	4[C], 3[O], 1[N],
VAL	85	CG1	4	1	2[C], 2[O],
GLN	88	CG	1	1	1[O],
GLU	90	CG	3	1	1[O], 2[C],
GLU	90	CD	7	1	4[C], 3[O],
GLU	90	OE1	8	1	3[O], 4[C], 1[N],
GLU	90	OE2	8	1	3[O], 4[C], 1[N],
ASP	92	OD1	2	1	1[O], 1[C],
PRO	96	CG	2	1	1[O], 1[C],
PRO	96	CD	2	1	1[O], 1[C],
PHE	99	CG	3	1	1[O], 1[C], 1[N],
PHE	99	CZ	1	1	1[O],
PHE	99	CE2	3	1	1[N], 1[C], 1[O],
PHE	99	CE1	1	1	1[O],
PHE	99	CD1	1	1	1[O],
PHE	99	CD2	4	1	2[C], 1[O], 1[N],
GLU	113	CG	3	1	1[N], 2[C],
GLU	113	OE2	6	1	3[C], 2[O], 1[N],
GLU	113	CD	7	1	1[N], 2[O], 4[C],
GLU	113	OE1	8	1	1[N], 3[O], 4[C],
GLU	117	CD	8	1	3[O], 4[C], 1[N],
GLU	117	OE1	8	1	1[N], 3[O], 4[C],
GLU	117	OE2	8	1	3[O], 4[C], 1[N],
GLU	117	CG	8	1	3[O], 4[C], 1[N],
TYR	143	CE2	1	1	1[O],
LYS	145	NZ	2	1	2[O],
ASN	160	OD1	1	1	1[O],
GLU	162	OE1	8	1	4[C], 3[O], 1[N],
GLU	162	CD	8	1	4[C], 3[O], 1[N],
GLU	162	CG	8	1	1[N], 4[C], 3[O],
GLU	162	OE2	8	1	3[O], 4[C], 1[N],
ILE	163	CG2	3	1	2[C], 1[O],
ILE	163	CG1	7	1	2[O], 4[C], 1[N],
ILE	163	CD1	8	1	4[C], 3[O], 1[N],
SER	178	OG	6	1	4[C], 2[O],
ARG	181	CZ	8	1	1[N], 4[C], 3[O],
ARG	181	CG	8	1	1[N], 3[O], 4[C],
ARG	181	CD	8	1	1[N], 4[C], 3[O],
ARG	181	NE	8	1	1[N], 4[C], 3[O],
ILE	182	CG2	1	1	1[O],
Total = 48

Download csv file of statistical distribution of contacts