Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: 5RP_B_5(4P77) / Model_29(4P77/B) = [5.2]	Download	328.18	-1.62	MSSLIQPELFFSALSPAEQRIQQALEDIRQGKPVLVMDDFDRENEADLIVAAETLTVETMVRMIHDGSGIVCLCLTEELADHLELPPMVSQNSSQFHTAFTVTIEAAQGVTTGVSAKDRVTTIKTAIKDGAVASDLNRPGHVFPLRARNGGVLTRRGHTEGTIDLARLAGLKPAGVLCELTNPDGTMASGIQVLAYAQTHHLTVITIEELVQYRQQHGI
Complex: RES_A_3(4P6P) / Model_9(4P6P/A) = [4.3]	Download	438.50	1.12	MSSLIQPELFFSALSPAEQRIQQALEDIRQGKPVLVMDDFDRENEADLIVAAETLTVETMVRMIHDGSGIVCLCLTEELADHLELPPMVSQNSSQFHTAFTVTIEAAQGVTTGVSAKDRVTTIKTAIKDGAVASDLNRPGHVFPLRARNGGVLTRRGHTEGTIDLARLAGLKPAGVLCELTNPDGTMASGIQVLAYAQTHHLTVITIEELVQYRQQHGI
Complex: 5SP_A_3(3LQU) / Model_1(3LQU/A) = [3.8]	Download	509.01	1.12	MSSLIQPELFFSALSPAEQRIQQALEDIRQGKPVLVMDDFDRENEADLIVAAETLTVETMVRMIHDGSGIVCLCLTEELADHLELPPMVSQNSSQFHTAFTVTIEAAQGVTTGVSAKDRVTTIKTAIKDGAVASDLNRPGHVFPLRARNGGVLTRRGHTEGTIDLARLAGLKPAGVLCELTNPDGTMASGIQVLAYAQTHHLTVITIEELVQYRQQHGI
Consensus [pKd Mean = 4.43]	-	425 (s=74)	0 (s=1)	MSSLIQPELFFSALSPAEQRIQQALEDIRQGKPVLVMDDFDRENEADLIVAAETLTVETMVRMIHDGSGIVCLCLTEELADHLELPPMVSQNSSQFHTAFTVTIEAAQGVTTGVSAKDRVTTIKTAIKDGAVASDLNRPGHVFPLRARNGGVLTRRGHTEGTIDLARLAGLKPAGVLCELTNPDGTMASGIQVLAYAQTHHLTVITIEELVQYRQQHGI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	36	CG1	2	3	2[O],
ASP	38	OD2	26	3	17[O], 3[P], 6[C],
ASP	38	OD1	11	3	1[C], 1[P], 9[O],
ASP	38	CG	18	3	2[C], 13[O], 3[P],
ARG	42	NE	17	3	1[C], 13[O], 3[P],
ARG	42	CG	9	3	6[O], 3[P],
ARG	42	CZ	31	3	9[C], 19[O], 3[P],
ARG	42	CD	14	3	11[O], 3[P],
GLU	43	OE2	41	3	14[C], 3[P], 23[O], 1[N],
GLU	43	CG	36	3	3[P], 20[O], 13[C],
GLU	43	CD	41	3	14[C], 1[N], 23[O], 3[P],
GLU	43	OE1	42	3	14[C], 1[N], 24[O], 3[P],
GLU	45	OE1	39	3	21[O], 3[P], 1[N], 14[C],
GLU	45	CG	13	3	6[C], 7[O],
GLU	45	CD	25	3	13[O], 12[C],
GLU	45	OE2	17	3	7[O], 10[C],
ASP	47	CG	40	3	1[N], 3[P], 22[O], 14[C],
ASP	47	OD2	42	3	1[N], 3[P], 24[O], 14[C],
ASP	47	OD1	36	3	18[O], 3[P], 1[N], 14[C],
ILE	49	CG1	1	3	1[O],
ILE	49	CD1	3	3	1[C], 2[O],
SER	68	OG	19	3	11[C], 1[N], 7[O],
ILE	70	CD1	13	3	1[N], 7[O], 5[C],
ILE	70	CG1	9	3	4[C], 4[O], 1[N],
ILE	70	CG2	16	3	7[O], 1[N], 8[C],
VAL	71	CG1	1	3	1[O],
VAL	71	CG2	1	3	1[O],
CYS	72	SG	31	3	15[O], 1[P], 1[N], 14[C],
CYS	74	SG	22	3	8[C], 3[P], 11[O],
SER	94	OG	2	3	2[O],
PHE	96	CG	20	3	6[C], 2[P], 12[O],
PHE	96	CD2	17	3	2[P], 12[O], 3[C],
PHE	96	CD1	22	3	8[C], 12[O], 2[P],
PHE	96	CE2	12	3	2[P], 10[O],
PHE	96	CE1	17	3	10[O], 2[P], 5[C],
PHE	96	CZ	13	3	2[C], 9[O], 2[P],
THR	98	CG2	42	3	1[N], 3[P], 24[O], 14[C],
THR	98	OG1	42	3	1[N], 3[P], 24[O], 14[C],
PHE	100	CE1	25	3	1[N], 11[O], 13[C],
PHE	100	CD1	18	3	8[O], 1[N], 9[C],
PHE	100	CG	16	3	7[C], 1[N], 8[O],
PHE	100	CZ	33	3	16[O], 2[P], 1[N], 14[C],
PHE	100	CD2	20	3	1[N], 10[O], 9[C],
PHE	100	CE2	33	3	14[C], 1[N], 15[O], 3[P],
PHE	143	CE2	2	3	2[O],
PHE	143	CD1	3	3	3[O],
PHE	143	CD2	6	3	2[C], 4[O],
PHE	143	CG	7	3	1[N], 4[O], 2[C],
PHE	143	CZ	1	3	1[O],
LEU	145	CD1	42	3	24[O], 3[P], 1[N], 14[C],
LEU	145	CG	38	3	20[O], 3[P], 1[N], 14[C],
LEU	145	CD2	38	3	14[C], 3[P], 20[O], 1[N],
ARG	148	CG	1	3	1[O],
ARG	155	CZ	24	3	3[P], 15[O], 6[C],
ARG	155	CG	12	3	3[P], 9[O],
ARG	155	CD	14	3	11[O], 3[P],
ARG	155	NE	17	3	12[O], 3[P], 2[C],
HIS	158	CD2	30	3	10[C], 17[O], 3[P],
HIS	158	ND1	39	3	14[C], 3[P], 21[O], 1[N],
HIS	158	CG	39	3	14[C], 3[P], 21[O], 1[N],
HIS	158	CE1	36	3	12[C], 1[N], 20[O], 3[P],
HIS	158	NE2	30	3	10[C], 3[P], 17[O],
THR	159	CG2	23	3	14[O], 3[P], 6[C],
THR	159	OG1	42	3	24[O], 3[P], 1[N], 14[C],
GLU	160	CD	15	3	12[O], 3[P],
GLU	160	OE1	18	3	3[C], 3[P], 12[O],
GLU	160	CG	6	3	2[P], 4[O],
GLU	160	OE2	13	3	3[P], 10[O],
THR	162	OG1	15	3	9[O], 1[P], 5[C],
LEU	177	CG	39	3	1[N], 3[P], 21[O], 14[C],
LEU	177	CD1	39	3	1[N], 3[P], 21[O], 14[C],
LEU	177	CD2	41	3	1[N], 3[P], 23[O], 14[C],
CYS	178	SG	10	3	6[C], 1[N], 3[O],
GLU	179	CG	36	3	1[N], 3[P], 18[O], 14[C],
GLU	179	CD	32	3	14[C], 1[P], 16[O], 1[N],
GLU	179	OE2	37	3	14[C], 1[N], 19[O], 3[P],
GLU	179	OE1	30	3	1[N], 15[O], 14[C],
MET	187	CE	3	3	2[O], 1[C],
ILE	207	CG1	3	3	3[O],
ILE	207	CG2	1	3	1[O],
ILE	207	CD1	14	3	10[O], 3[P], 1[C],
Total = 81


Binding Site Information :		Doc...
Information extracted from the bests complexes created by comparative docking.