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: PLP_A_2(1W8G) / Model_28(1W8G/A) = [3.7]	Download	640.20	21.56	MRTLSMNYLQDARQHVLQQIRTACELAQREPETVQLLAVSKTHPSERLREMYAAGQRAFGENYLQEALDKIDALQDLDIEWHFIGHVQRNKTKHLAEKFDWVHGVDRLIIAERLSNQRGDDQAALNICLQVNIDGQESKDGCAPEDVAELVAQMSQLPKIKLRGLMVIPAPDNTGAFADAKKLFDAVKVQHAHPEDWDTLSMGMSSDLEAAIAAGSTMVRVGTALFGARDYSQKG
Consensus [pKd Mean = 3.70]	-	640 (s=0)	21 (s=0)	MRTLSMNYLQDARQHVLQQIRTACELAQREPETVQLLAVSKTHPSERLREMYAAGQRAFGENYLQEALDKIDALQDLDIEWHFIGHVQRNKTKHLAEKFDWVHGVDRLIIAERLSNQRGDDQAALNICLQVNIDGQESKDGCAPEDVAELVAQMSQLPKIKLRGLMVIPAPDNTGAFADAKKLFDAVKVQHAHPEDWDTLSMGMSSDLEAAIAAGSTMVRVGTALFGARDYSQKG

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]
LEU	37	CG	2	1	1[N], 1[C],
LEU	37	CD2	5	1	1[N], 4[C],
VAL	39	CG1	15	1	5[O], 1[P], 8[C], 1[N],
VAL	39	CG2	15	1	5[O], 1[P], 8[C], 1[N],
LYS	41	NZ	15	1	1[N], 8[C], 5[O], 1[P],
LYS	41	CG	13	1	8[C], 1[P], 3[O], 1[N],
LYS	41	CE	15	1	1[N], 5[O], 1[P], 8[C],
LYS	41	CD	14	1	8[C], 1[P], 4[O], 1[N],
THR	42	OG1	2	1	1[C], 1[O],
THR	42	CG2	1	1	1[C],
HIS	43	NE2	2	1	1[O], 1[P],
HIS	43	CE1	1	1	1[O],
HIS	43	CD2	1	1	1[O],
ASN	62	ND2	11	1	8[C], 2[O], 1[N],
ASN	62	OD1	11	1	2[O], 8[C], 1[N],
ASN	62	CG	11	1	1[N], 2[O], 8[C],
TYR	63	CE2	2	1	1[C], 1[O],
TYR	63	CZ	2	1	1[C], 1[O],
TYR	63	CE1	1	1	1[O],
ILE	84	CD1	11	1	1[N], 8[C], 2[O],
ILE	84	CG1	10	1	1[N], 1[O], 8[C],
ILE	84	CG2	8	1	1[N], 6[C], 1[O],
HIS	103	CG	1	1	1[C],
HIS	103	CE1	2	1	1[N], 1[C],
HIS	103	ND1	3	1	1[N], 2[C],
GLN	130	NE2	1	1	1[C],
GLN	130	CD	1	1	1[C],
GLN	130	OE1	1	1	1[C],
MET	166	SD	3	1	2[C], 1[N],
MET	166	CG	3	1	2[C], 1[N],
MET	166	CE	5	1	1[N], 3[C], 1[O],
ILE	168	CG2	8	1	1[O], 6[C], 1[N],
ILE	168	CG1	8	1	6[C], 1[O], 1[N],
ILE	168	CD1	9	1	1[N], 7[C], 1[O],
SER	201	OG	4	1	1[N], 3[C],
MET	204	CE	15	1	1[N], 5[O], 1[P], 8[C],
MET	204	CG	15	1	1[N], 8[C], 1[P], 5[O],
MET	204	SD	15	1	5[O], 1[P], 8[C], 1[N],
SER	205	OG	8	1	3[C], 1[P], 4[O],
SER	206	OG	2	1	2[O],
ARG	220	CD	11	1	2[O], 8[C], 1[N],
ARG	220	CZ	10	1	1[N], 2[O], 7[C],
ARG	220	CG	10	1	1[N], 7[C], 2[O],
ARG	220	NE	11	1	2[O], 8[C], 1[N],
VAL	221	CG2	7	1	3[O], 1[P], 3[C],
VAL	221	CG1	8	1	4[O], 1[P], 3[C],
THR	223	CG2	5	1	4[O], 1[P],
THR	223	OG1	9	1	4[C], 1[P], 4[O],
LEU	225	CG	1	1	1[O],
PHE	226	CD1	1	1	1[O],
PHE	226	CG	1	1	1[O],
Total = 51

Download csv file of statistical distribution of contacts