Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: U5P_G_7(1DBT) / Model_32(1DBT/B) = [7.4]	Download	912.50	20.19	MNQLDQRPIIALDFSTRQEVEDFLRFFPKEEKLFVKIGMELFYQEGPEIVRYLKEAGHNVFLDLKLHDIPNTVEKAMRGLAKLGVDLTCVHAAGGIRMMEAAMRGLEEGTPEGGKRPLLLAITQLTSTSEEEMHADQLIEVSLEKSVIHYASCAKKAGLDGVVSSAWEVEAIKEMAGDEFVCLTPGIRPEGTVAGDQTRVVTPSQAKKIGSTFIVIGRPITQSTNPYKAYQTIQTEWS
Complex: BMQ_G_7(1EIX) / Model_39(1EIX/C) = [6.5]	Download	927.68	21.79	MNQLDQRPIIALDFSTRQEVEDFLRFFPKEEKLFVKIGMELFYQEGPEIVRYLKEAGHNVFLDLKLHDIPNTVEKAMRGLAKLGVDLTCVHAAGGIRMMEAAMRGLEEGTPEGGKRPLLLAITQLTSTSEEEMHADQLIEVSLEKSVIHYASCAKKAGLDGVVSSAWEVEAIKEMAGDEFVCLTPGIRPEGTVAGDQTRVVTPSQAKKIGSTFIVIGRPITQSTNPYKAYQTIQTEWS
Complex: C5P_A_3(2YYU) / Model_2(2YYU/A) = [4.2]	Download	1083.85	16.05	MNQLDQRPIIALDFSTRQEVEDFLRFFPKEEKLFVKIGMELFYQEGPEIVRYLKEAGHNVFLDLKLHDIPNTVEKAMRGLAKLGVDLTCVHAAGGIRMMEAAMRGLEEGTPEGGKRPLLLAITQLTSTSEEEMHADQLIEVSLEKSVIHYASCAKKAGLDGVVSSAWEVEAIKEMAGDEFVCLTPGIRPEGTVAGDQTRVVTPSQAKKIGSTFIVIGRPITQSTNPYKAYQTIQTEWS
Consensus [pKd Mean = 6.03]	-	974 (s=77)	19 (s=2)	MNQLDQRPIIALDFSTRQEVEDFLRFFPKEEKLFVKIGMELFYQEGPEIVRYLKEAGHNVFLDLKLHDIPNTVEKAMRGLAKLGVDLTCVHAAGGIRMMEAAMRGLEEGTPEGGKRPLLLAITQLTSTSEEEMHADQLIEVSLEKSVIHYASCAKKAGLDGVVSSAWEVEAIKEMAGDEFVCLTPGIRPEGTVAGDQTRVVTPSQAKKIGSTFIVIGRPITQSTNPYKAYQTIQTEWS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	13	CG	42	3	2[N], 16[C], 21[O], 3[P],
ASP	13	OD1	38	3	3[P], 16[O], 3[N], 16[C],
ASP	13	OD2	51	3	3[P], 24[O], 21[C], 3[N],
LYS	36	NZ	51	3	2[P], 19[O], 5[N], 25[C],
LYS	36	CD	38	3	21[C], 3[N], 14[O],
LYS	36	CE	51	3	2[P], 19[O], 25[C], 5[N],
LYS	36	CG	28	3	10[O], 16[C], 2[N],
MET	39	SD	2	3	2[O],
MET	39	CG	3	3	3[O],
MET	39	CE	1	3	1[O],
GLU	40	OE2	2	3	1[O], 1[C],
GLU	40	OE1	1	3	1[O],
PHE	61	CD2	4	3	2[C], 2[O],
PHE	61	CD1	4	3	2[C], 2[O],
PHE	61	CZ	11	3	3[O], 2[N], 6[C],
PHE	61	CE2	8	3	3[O], 4[C], 1[N],
PHE	61	CG	1	3	1[O],
PHE	61	CE1	7	3	1[N], 4[C], 2[O],
ASP	63	OD1	34	3	11[O], 4[N], 19[C],
ASP	63	CG	37	3	3[N], 21[C], 13[O],
ASP	63	OD2	43	3	15[O], 5[N], 23[C],
LYS	65	NZ	43	3	6[N], 22[C], 15[O],
LYS	65	CG	22	3	6[O], 12[C], 4[N],
LYS	65	CE	40	3	6[N], 20[C], 14[O],
LYS	65	CD	26	3	13[C], 4[N], 9[O],
CYS	89	SG	5	3	4[C], 1[O],
HIS	91	ND1	2	3	1[C], 1[O],
HIS	91	NE2	6	3	2[O], 4[C],
HIS	91	CE1	7	3	5[C], 2[O],
ILE	122	CD1	20	3	4[N], 10[C], 6[O],
ILE	122	CG2	16	3	4[O], 8[C], 4[N],
ILE	122	CG1	14	3	3[O], 7[C], 4[N],
THR	123	OG1	4	3	2[O], 2[C],
LEU	125	CD2	29	3	11[O], 5[N], 13[C],
LEU	125	CD1	19	3	7[O], 8[C], 4[N],
LEU	125	CG	24	3	11[C], 5[N], 8[O],
THR	126	CG2	34	3	7[N], 17[C], 10[O],
THR	126	OG1	53	3	7[N], 26[C], 18[O], 2[P],
SER	127	OG	25	3	7[N], 12[C], 6[O],
THR	128	CG2	1	3	1[O],
THR	128	OG1	2	3	2[O],
VAL	163	CG2	17	3	4[N], 8[C], 5[O],
VAL	163	CG1	29	3	14[C], 5[N], 10[O],
SER	164	OG	1	3	1[O],
GLU	168	OE2	1	3	1[O],
LEU	183	CD2	5	3	1[N], 2[C], 2[O],
LEU	183	CG	3	3	1[O], 2[C],
LEU	183	CD1	1	3	1[O],
PRO	185	CG	59	3	23[O], 2[P], 27[C], 7[N],
PRO	185	CD	40	3	22[C], 6[N], 12[O],
ILE	187	CG2	5	3	1[P], 4[O],
ILE	187	CD1	3	3	3[O],
ILE	187	CG1	11	3	1[C], 7[O], 3[P],
ARG	188	NE	20	3	5[C], 12[O], 3[P],
ARG	188	CG	13	3	3[P], 10[O],
ARG	188	CZ	28	3	1[N], 9[C], 15[O], 3[P],
ARG	188	CD	15	3	12[O], 3[P],
PRO	189	CD	1	3	1[O],
THR	192	CG2	4	3	4[O],
ASP	196	OD2	21	3	10[O], 2[P], 2[N], 7[C],
ASP	196	OD1	20	3	2[P], 10[O], 8[C],
ASP	196	CG	14	3	4[C], 8[O], 2[P],
GLN	197	NE2	43	3	2[P], 19[O], 4[N], 18[C],
GLN	197	CD	41	3	4[N], 18[C], 2[P], 17[O],
GLN	197	OE1	40	3	2[P], 16[O], 4[N], 18[C],
GLN	197	CG	31	3	4[N], 12[C], 2[P], 13[O],
ARG	199	CZ	9	3	2[O], 4[C], 3[N],
ARG	199	CD	6	3	2[N], 4[C],
ARG	199	NE	8	3	2[N], 3[C], 3[O],
ARG	199	CG	7	3	4[C], 3[N],
VAL	200	CG1	2	3	2[O],
VAL	200	CG2	1	3	1[O],
VAL	201	CG2	1	3	1[O],
VAL	201	CG1	1	3	1[O],
ILE	214	CG2	1	3	1[O],
VAL	215	CG2	45	3	23[C], 5[N], 17[O],
VAL	215	CG1	58	3	25[O], 3[P], 5[N], 25[C],
ILE	216	CG1	12	3	2[C], 7[O], 3[P],
ILE	216	CD1	8	3	1[C], 1[P], 6[O],
ILE	216	CG2	15	3	10[O], 3[P], 2[C],
ARG	218	CZ	35	3	14[C], 1[N], 17[O], 3[P],
ARG	218	NE	37	3	1[N], 15[C], 18[O], 3[P],
ARG	218	CG	23	3	8[C], 12[O], 3[P],
ARG	218	CD	27	3	3[P], 14[O], 10[C],
PRO	219	CG	18	3	3[P], 12[O], 3[C],
PRO	219	CD	21	3	3[P], 13[O], 5[C],
ILE	220	CG1	3	3	3[O],
THR	221	OG1	13	3	2[C], 3[P], 8[O],
THR	221	CG2	3	3	3[O],
GLN	222	NE2	2	3	2[O],
GLN	222	CG	3	3	3[O],
GLN	222	CD	2	3	2[O],
GLN	222	OE1	1	3	1[O],
Total = 93


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