Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: AGS_A_4(3C4J) / Model_6(3C4J/A) = [6.9]	Download	1347.39	6.00	MAKLKIDVNDLHKHYGKNEVLKGITTKFYEGDVVCIIGPSGSGKSTFLRSLNLLEEVTSGHITVNGYDLTEKTTNVDHVRENIGMVFQHFNLFPHMSVLDNITFAPIEHKLMTKEEAEKLGMELLEKVGLADKANANPDSLSGGQKQRVAIARGLAMNPDIMLFDEPTSALDPEMVGDVLNVMKELAEQGMTMIIVTHEMGFARQVANRVIFTADGEFLEDGTPDQIFDNPQHPRLKEFLDKVLNV
Complex: AT4_B_6(2OLK) / Model_29(2OLK/B) = [6.4]	Download	817.20	10.07	MAKLKIDVNDLHKHYGKNEVLKGITTKFYEGDVVCIIGPSGSGKSTFLRSLNLLEEVTSGHITVNGYDLTEKTTNVDHVRENIGMVFQHFNLFPHMSVLDNITFAPIEHKLMTKEEAEKLGMELLEKVGLADKANANPDSLSGGQKQRVAIARGLAMNPDIMLFDEPTSALDPEMVGDVLNVMKELAEQGMTMIIVTHEMGFARQVANRVIFTADGEFLEDGTPDQIFDNPQHPRLKEFLDKVLNV
Complex: ANP_K_6(3C41) / Model_21(3C41/K) = [6.0]	Download	1101.13	-2.61	MAKLKIDVNDLHKHYGKNEVLKGITTKFYEGDVVCIIGPSGSGKSTFLRSLNLLEEVTSGHITVNGYDLTEKTTNVDHVRENIGMVFQHFNLFPHMSVLDNITFAPIEHKLMTKEEAEKLGMELLEKVGLADKANANPDSLSGGQKQRVAIARGLAMNPDIMLFDEPTSALDPEMVGDVLNVMKELAEQGMTMIIVTHEMGFARQVANRVIFTADGEFLEDGTPDQIFDNPQHPRLKEFLDKVLNV
Complex: ADP_A_5(2Q0H) / Model_5(2Q0H/A) = [5.7]	Download	807.34	3.27	MAKLKIDVNDLHKHYGKNEVLKGITTKFYEGDVVCIIGPSGSGKSTFLRSLNLLEEVTSGHITVNGYDLTEKTTNVDHVRENIGMVFQHFNLFPHMSVLDNITFAPIEHKLMTKEEAEKLGMELLEKVGLADKANANPDSLSGGQKQRVAIARGLAMNPDIMLFDEPTSALDPEMVGDVLNVMKELAEQGMTMIIVTHEMGFARQVANRVIFTADGEFLEDGTPDQIFDNPQHPRLKEFLDKVLNV
Complex: ATP_A_6(4YMV) / Model_31(4YMV/A) = [5.3]	Download	991.24	-2.44	MAKLKIDVNDLHKHYGKNEVLKGITTKFYEGDVVCIIGPSGSGKSTFLRSLNLLEEVTSGHITVNGYDLTEKTTNVDHVRENIGMVFQHFNLFPHMSVLDNITFAPIEHKLMTKEEAEKLGMELLEKVGLADKANANPDSLSGGQKQRVAIARGLAMNPDIMLFDEPTSALDPEMVGDVLNVMKELAEQGMTMIIVTHEMGFARQVANRVIFTADGEFLEDGTPDQIFDNPQHPRLKEFLDKVLNV
Consensus [pKd Mean = 6.06]	-	1012 (s=200)	2 (s=4)	MAKLKIDVNDLHKHYGKNEVLKGITTKFYEGDVVCIIGPSGSGKSTFLRSLNLLEEVTSGHITVNGYDLTEKTTNVDHVRENIGMVFQHFNLFPHMSVLDNITFAPIEHKLMTKEEAEKLGMELLEKVGLADKANANPDSLSGGQKQRVAIARGLAMNPDIMLFDEPTSALDPEMVGDVLNVMKELAEQGMTMIIVTHEMGFARQVANRVIFTADGEFLEDGTPDQIFDNPQHPRLKEFLDKVLNV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	13	CG	20	5	6[O], 8[C], 6[N],
LYS	13	CE	40	5	18[N], 21[C], 1[O],
LYS	13	NZ	21	5	11[C], 10[N],
LYS	13	CD	3	5	1[C], 2[N],
TYR	15	CD1	107	5	50[C], 25[N], 27[O], 5[P],
TYR	15	CZ	108	5	5[P], 28[O], 50[C], 25[N],
TYR	15	CE2	91	5	16[O], 3[P], 25[N], 47[C],
TYR	15	CD2	86	5	25[N], 46[C], 15[O],
TYR	15	CG	95	5	50[C], 25[N], 20[O],
TYR	15	CE1	115	5	50[C], 25[N], 5[P], 35[O],
ASN	18	CG	67	5	37[C], 12[N], 18[O],
ASN	18	OD1	54	5	15[O], 8[N], 31[C],
ASN	18	ND2	74	5	18[O], 16[N], 40[C],
VAL	20	CG2	113	5	6[P], 36[O], 21[N], 50[C],
VAL	20	CG1	115	5	10[P], 47[O], 15[N], 43[C],
LEU	21	CG	21	5	5[C], 12[O], 4[P],
LEU	21	CD2	30	5	6[C], 19[O], 5[P],
LEU	21	CD1	5	5	5[O],
ILE	36	CG2	6	5	6[O],
PRO	39	CD	9	5	8[O], 1[P],
PRO	39	CG	9	5	1[P], 8[O],
SER	40	OG	58	5	2[S], 1[N], 7[C], 37[O], 11[P],
SER	42	OG	51	5	13[P], 32[O], 1[N], 4[C], 1[S],
LYS	44	CD	49	5	1[N], 2[S], 13[P], 33[O],
LYS	44	CE	53	5	2[S], 1[N], 37[O], 13[P],
LYS	44	CG	59	5	2[S], 2[C], 1[N], 41[O], 13[P],
LYS	44	NZ	59	5	1[N], 3[C], 2[S], 13[P], 40[O],
SER	45	OG	65	5	2[S], 8[C], 1[N], 41[O], 13[P],
THR	46	CG2	82	5	36[C], 14[N], 5[P], 27[O],
THR	46	OG1	136	5	1[S], 49[C], 25[N], 50[O], 11[P],
PHE	47	CG	2	5	2[O],
LEU	48	CG	3	5	3[O],
LEU	48	CD1	3	5	3[O],
ARG	49	NE	46	5	16[O], 3[P], 16[C], 11[N],
ARG	49	CZ	60	5	13[N], 21[C], 1[S], 6[P], 19[O],
ARG	49	CG	15	5	3[N], 2[C], 10[O],
ARG	49	CD	37	5	12[O], 4[P], 11[C], 10[N],
GLU	55	CD	42	5	3[O], 20[C], 19[N],
GLU	55	OE1	62	5	2[P], 10[O], 23[N], 27[C],
GLU	55	OE2	43	5	21[N], 22[C],
GLU	55	CG	31	5	1[O], 16[C], 14[N],
GLN	88	OE1	21	5	2[S], 5[P], 14[O],
GLN	88	CG	2	5	1[O], 1[S],
GLN	88	CD	11	5	7[O], 2[P], 2[S],
GLN	88	NE2	8	5	2[S], 5[O], 1[P],
ASP	165	OD2	47	5	1[N], 2[S], 13[P], 31[O],
ASP	165	OD1	42	5	29[O], 10[P], 2[S], 1[N],
ASP	165	CG	34	5	2[S], 10[P], 22[O],
GLU	166	CG	25	5	17[O], 6[P], 2[S],
GLU	166	CD	35	5	9[P], 23[O], 1[N], 2[S],
GLU	166	OE1	28	5	7[P], 19[O], 2[S],
GLU	166	OE2	43	5	1[N], 2[S], 9[P], 31[O],
SER	169	OG	5	5	1[P], 3[O], 1[S],
VAL	196	CG1	34	5	9[P], 22[O], 1[N], 2[S],
VAL	196	CG2	22	5	1[S], 6[P], 15[O],
HIS	198	CD2	10	5	8[O], 2[P],
HIS	198	NE2	20	5	4[P], 14[O], 1[N], 1[S],
HIS	198	CG	5	5	4[O], 1[P],
HIS	198	ND1	6	5	1[S], 1[P], 4[O],
HIS	198	CE1	18	5	4[P], 12[O], 2[S],
THR	213	OG1	5	5	5[O],
THR	213	CG2	20	5	15[O], 5[P],
PHE	239	CE2	1	5	1[O],
PHE	239	CZ	1	5	1[O],
Total = 64


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