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: PLP_A_2(4YWR) / Model_12(4YWR/A) = [3.7]	Download	698.67	22.77	MTYLPVALTIAGTDPSGGAGIMADLKSFQARDVYGMAVVTSLVAQNTRGVQLIEHVSPQMLKAQLESIFSDIPPQAVKTGMLATTEIMEIIQPYLKKLDCPYVLDPVMVATSGDALIDSSARDYLKTNLLPLATIITPNLPEAEEIVGFSIHDPEDMQRAGRLILKEFGPQSVVIKGGHLKGGAKDFLFTKNEQFVWESPRIQTCHTHGTGCTFAAVITAELAKGKSLYQAVDKAKAFITKAIQDAPQLGHGSGPVNHTTFKD
Consensus [pKd Mean = 3.70]	-	698 (s=0)	22 (s=0)	MTYLPVALTIAGTDPSGGAGIMADLKSFQARDVYGMAVVTSLVAQNTRGVQLIEHVSPQMLKAQLESIFSDIPPQAVKTGMLATTEIMEIIQPYLKKLDCPYVLDPVMVATSGDALIDSSARDYLKTNLLPLATIITPNLPEAEEIVGFSIHDPEDMQRAGRLILKEFGPQSVVIKGGHLKGGAKDFLFTKNEQFVWESPRIQTCHTHGTGCTFAAVITAELAKGKSLYQAVDKAKAFITKAIQDAPQLGHGSGPVNHTTFKD

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]
THR	13	CG2	1	1	1[C],
THR	13	OG1	1	1	1[C],
ASP	14	CG	10	1	1[N], 2[O], 7[C],
ASP	14	OD2	11	1	8[C], 2[O], 1[N],
ASP	14	OD1	8	1	2[O], 5[C], 1[N],
PRO	15	CD	2	1	1[O], 1[C],
SER	16	OG	2	1	2[O],
ILE	21	CG2	1	1	1[C],
ASP	24	CG	4	1	1[C], 2[O], 1[N],
ASP	24	OD2	6	1	3[C], 2[O], 1[N],
ASP	24	OD1	8	1	1[N], 1[P], 3[O], 3[C],
SER	27	OG	1	1	1[O],
THR	40	OG1	3	1	2[C], 1[N],
SER	41	OG	1	1	1[C],
VAL	43	CG1	8	1	1[N], 2[O], 5[C],
VAL	43	CG2	8	1	1[N], 2[O], 5[C],
GLN	45	CG	7	1	2[O], 5[C],
GLN	45	NE2	11	1	2[O], 8[C], 1[N],
GLN	45	OE1	11	1	1[N], 8[C], 2[O],
GLN	45	CD	10	1	7[C], 2[O], 1[N],
VAL	50	CG2	7	1	5[C], 2[O],
VAL	50	CG1	3	1	2[O], 1[C],
ILE	53	CD1	1	1	1[C],
ILE	53	CG2	3	1	1[O], 2[C],
LYS	78	NZ	10	1	1[P], 1[N], 4[C], 4[O],
LYS	78	CE	6	1	1[P], 1[N], 1[C], 3[O],
LYS	78	CD	1	1	1[O],
MET	81	CG	10	1	8[C], 1[O], 1[N],
MET	81	CE	7	1	1[N], 1[O], 5[C],
MET	81	SD	11	1	1[N], 2[O], 8[C],
ASP	105	OD2	10	1	1[N], 1[P], 4[O], 4[C],
ASP	105	OD1	8	1	1[P], 4[O], 3[C],
ASP	105	CG	9	1	4[O], 3[C], 1[N], 1[P],
PRO	106	CD	1	1	1[O],
PRO	106	CG	1	1	1[O],
VAL	107	CG1	16	1	1[P], 1[N], 8[C], 6[O],
VAL	107	CG2	16	1	6[O], 8[C], 1[N], 1[P],
THR	111	CG2	8	1	1[P], 3[O], 4[C],
THR	111	OG1	15	1	1[N], 1[P], 6[O], 7[C],
SER	112	OG	5	1	3[C], 2[O],
ASP	114	OD2	1	1	1[O],
LEU	116	CD2	11	1	8[C], 2[O], 1[N],
LEU	116	CD1	13	1	1[P], 1[N], 8[C], 3[O],
LEU	116	CG	12	1	3[O], 8[C], 1[N],
THR	137	OG1	3	1	2[O], 1[P],
ASN	139	CG	3	1	1[P], 2[O],
ASN	139	OD1	1	1	1[O],
ASN	139	ND2	5	1	3[O], 1[C], 1[P],
GLU	142	OE1	6	1	4[O], 1[C], 1[P],
GLU	142	OE2	8	1	1[P], 4[O], 3[C],
GLU	142	CG	1	1	1[O],
GLU	142	CD	5	1	1[P], 1[C], 3[O],
LYS	176	CD	4	1	3[O], 1[P],
LYS	176	NZ	6	1	1[P], 1[C], 4[O],
LYS	176	CE	4	1	1[P], 3[O],
THR	213	CG2	8	1	1[P], 3[C], 4[O],
THR	213	OG1	8	1	3[C], 4[O], 1[P],
Total = 57

Download csv file of statistical distribution of contacts