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: ANP_J_5(3C41) / Model_6(3C41/J) = [7.4]	Download	801.04	-2.22	MTKEIISSKDLHLYYGKKEALKGIDLSFNQGEITAMIGPSGCGKSTYLRSLNRMNDLIPNVTITGSVLYKDKDIYGPKTDVVELRKEIGMVFQQPNPFPFSIYENVIYGLKLKGEKDKKVLDQVVEESLKAASVWDDVKDKLHKSALSLSGGQQQRVCIARVLAVNPEIILLDEPTSALDPVSTGKIESMLLELRERYTMIIVTHNMSQASRISDKTAFFLDGHLIEYNDTKKIFMNPEKQETEDYISGRFG
Complex: AT4_D_8(2OLK) / Model_26(2OLK/D) = [6.2]	Download	1209.12	5.24	MTKEIISSKDLHLYYGKKEALKGIDLSFNQGEITAMIGPSGCGKSTYLRSLNRMNDLIPNVTITGSVLYKDKDIYGPKTDVVELRKEIGMVFQQPNPFPFSIYENVIYGLKLKGEKDKKVLDQVVEESLKAASVWDDVKDKLHKSALSLSGGQQQRVCIARVLAVNPEIILLDEPTSALDPVSTGKIESMLLELRERYTMIIVTHNMSQASRISDKTAFFLDGHLIEYNDTKKIFMNPEKQETEDYISGRFG
Complex: AGS_B_6(3C4J) / Model_21(3C4J/B) = [5.7]	Download	1200.05	6.82	MTKEIISSKDLHLYYGKKEALKGIDLSFNQGEITAMIGPSGCGKSTYLRSLNRMNDLIPNVTITGSVLYKDKDIYGPKTDVVELRKEIGMVFQQPNPFPFSIYENVIYGLKLKGEKDKKVLDQVVEESLKAASVWDDVKDKLHKSALSLSGGQQQRVCIARVLAVNPEIILLDEPTSALDPVSTGKIESMLLELRERYTMIIVTHNMSQASRISDKTAFFLDGHLIEYNDTKKIFMNPEKQETEDYISGRFG
Complex: ADP_A_5(2Q0H) / Model_4(2Q0H/A) = [5.6]	Download	847.49	5.00	MTKEIISSKDLHLYYGKKEALKGIDLSFNQGEITAMIGPSGCGKSTYLRSLNRMNDLIPNVTITGSVLYKDKDIYGPKTDVVELRKEIGMVFQQPNPFPFSIYENVIYGLKLKGEKDKKVLDQVVEESLKAASVWDDVKDKLHKSALSLSGGQQQRVCIARVLAVNPEIILLDEPTSALDPVSTGKIESMLLELRERYTMIIVTHNMSQASRISDKTAFFLDGHLIEYNDTKKIFMNPEKQETEDYISGRFG
Complex: ATP_J_5(4YMU) / Model_11(4YMU/J) = [5.4]	Download	1464.92	3.89	MTKEIISSKDLHLYYGKKEALKGIDLSFNQGEITAMIGPSGCGKSTYLRSLNRMNDLIPNVTITGSVLYKDKDIYGPKTDVVELRKEIGMVFQQPNPFPFSIYENVIYGLKLKGEKDKKVLDQVVEESLKAASVWDDVKDKLHKSALSLSGGQQQRVCIARVLAVNPEIILLDEPTSALDPVSTGKIESMLLELRERYTMIIVTHNMSQASRISDKTAFFLDGHLIEYNDTKKIFMNPEKQETEDYISGRFG
Consensus [pKd Mean = 6.06]	-	1104 (s=248)	3 (s=3)	MTKEIISSKDLHLYYGKKEALKGIDLSFNQGEITAMIGPSGCGKSTYLRSLNRMNDLIPNVTITGSVLYKDKDIYGPKTDVVELRKEIGMVFQQPNPFPFSIYENVIYGLKLKGEKDKKVLDQVVEESLKAASVWDDVKDKLHKSALSLSGGQQQRVCIARVLAVNPEIILLDEPTSALDPVSTGKIESMLLELRERYTMIIVTHNMSQASRISDKTAFFLDGHLIEYNDTKKIFMNPEKQETEDYISGRFG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	13	CG	25	5	10[N], 4[O], 11[C],
LEU	13	CD1	12	5	1[O], 5[N], 6[C],
LEU	13	CD2	63	5	30[C], 13[O], 18[N], 2[P],
TYR	15	CD1	108	5	28[O], 25[N], 5[P], 50[C],
TYR	15	CE2	99	5	50[C], 20[O], 4[P], 25[N],
TYR	15	CD2	88	5	25[N], 14[O], 49[C],
TYR	15	CZ	109	5	50[C], 29[O], 25[N], 5[P],
TYR	15	CG	96	5	50[C], 25[N], 21[O],
TYR	15	CE1	114	5	50[C], 34[O], 5[P], 25[N],
LYS	18	NZ	67	5	1[P], 14[N], 17[O], 35[C],
LYS	18	CE	56	5	13[N], 15[O], 28[C],
LYS	18	CG	55	5	29[C], 12[N], 14[O],
LYS	18	CD	74	5	14[N], 16[O], 44[C],
LEU	21	CD1	5	5	5[O],
LEU	21	CG	19	5	5[C], 4[P], 10[O],
LEU	21	CD2	28	5	5[P], 18[O], 5[C],
MET	36	CE	2	5	2[O],
PRO	39	CG	8	5	8[O],
PRO	39	CD	8	5	8[O],
SER	40	OG	59	5	11[P], 1[N], 36[O], 9[C], 2[S],
CYS	42	SG	52	5	34[O], 1[N], 13[P], 1[S], 3[C],
LYS	44	NZ	60	5	1[N], 13[P], 41[O], 2[S], 3[C],
LYS	44	CG	59	5	2[S], 2[C], 41[O], 1[N], 13[P],
LYS	44	CE	52	5	2[S], 36[O], 1[N], 13[P],
LYS	44	CD	48	5	2[S], 32[O], 13[P], 1[N],
SER	45	OG	67	5	2[S], 9[C], 2[N], 13[P], 41[O],
THR	46	CG2	82	5	26[O], 16[N], 5[P], 35[C],
THR	46	OG1	133	5	48[O], 10[P], 25[N], 49[C], 1[S],
LEU	48	CD1	3	5	3[O],
LEU	48	CG	4	5	4[O],
ARG	49	CD	40	5	12[C], 12[O], 5[P], 11[N],
ARG	49	NE	43	5	13[O], 3[P], 11[N], 16[C],
ARG	49	CZ	55	5	18[O], 13[N], 6[P], 18[C],
ARG	49	CG	17	5	5[N], 10[O], 2[C],
ASN	55	OD1	18	5	10[N], 8[C],
ASN	55	CG	27	5	13[C], 13[N], 1[O],
ASN	55	ND2	47	5	5[O], 21[N], 1[P], 20[C],
GLN	93	NE2	6	5	3[O], 1[P], 2[S],
GLN	93	CD	9	5	2[S], 6[O], 1[P],
GLN	93	CG	2	5	1[O], 1[S],
GLN	93	OE1	19	5	13[O], 4[P], 2[S],
ASP	173	CG	31	5	1[S], 22[O], 7[P], 1[N],
ASP	173	OD1	40	5	2[S], 28[O], 9[P], 1[N],
ASP	173	OD2	47	5	2[S], 31[O], 13[P], 1[N],
GLU	174	OE2	43	5	2[S], 1[N], 9[P], 31[O],
GLU	174	OE1	33	5	2[S], 1[N], 8[P], 22[O],
GLU	174	CG	25	5	2[S], 7[P], 16[O],
GLU	174	CD	36	5	2[S], 9[P], 1[N], 24[O],
SER	177	OG	4	5	1[P], 2[O], 1[S],
VAL	203	CG1	36	5	9[P], 1[N], 24[O], 2[S],
VAL	203	CG2	21	5	5[P], 15[O], 1[S],
HIS	205	NE2	25	5	2[S], 17[O], 6[P],
HIS	205	ND1	8	5	1[S], 6[O], 1[P],
HIS	205	CE1	19	5	4[P], 13[O], 2[S],
HIS	205	CD2	15	5	2[S], 9[O], 4[P],
HIS	205	CG	7	5	1[S], 1[P], 5[O],
PHE	220	CG	5	5	5[O],
PHE	220	CD1	5	5	5[O],
PHE	220	CD2	1	5	1[O],
TYR	246	CE1	3	5	3[O],
TYR	246	CZ	2	5	2[O],
ARG	250	NE	1	5	1[O],
ARG	250	CZ	3	5	1[P], 2[O],
Total = 63


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