Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: ANP_K_6(3C41) / Model_81(3C41/K) = [6.2]	Download	1233.82	6.58	MQRNHICNIGGKNVGKPIISFDQVVKRYDDETVLKKVSFEIEQGKFYTLLGPSGCGKTTILRIIAGFTEATEGDIYFEGKRLNDLPANKRQVNTVFQDYALFPHMNVFDNVAFGLKIKKMSKSDIEKKVKDALRMVQLPGYEKREISEMSGGQRQRVAIARAIVNEPKVLLLDEPLSALDLKLRTDMQYELRDLQQRLGITFIFVTHDQEEALAMSDEIFVMNKGKIVQSGTPVDIYDEPINHFVADFVGESNIVDGVMIEDNLVEFVGKQFECVDGGMRLNEPVEVVLRPEDLTITTPDKGKLVVTVDTQLFRGVHYEIICYDEQQNEWMVHSTKKAKEGSKVGLAFEPEDIHVMRFNESEEEFDARLDSYEE
Complex: ATP_J_5(4YMU) / Model_65(4YMU/J) = [5.7]	Download	1170.98	5.26	MQRNHICNIGGKNVGKPIISFDQVVKRYDDETVLKKVSFEIEQGKFYTLLGPSGCGKTTILRIIAGFTEATEGDIYFEGKRLNDLPANKRQVNTVFQDYALFPHMNVFDNVAFGLKIKKMSKSDIEKKVKDALRMVQLPGYEKREISEMSGGQRQRVAIARAIVNEPKVLLLDEPLSALDLKLRTDMQYELRDLQQRLGITFIFVTHDQEEALAMSDEIFVMNKGKIVQSGTPVDIYDEPINHFVADFVGESNIVDGVMIEDNLVEFVGKQFECVDGGMRLNEPVEVVLRPEDLTITTPDKGKLVVTVDTQLFRGVHYEIICYDEQQNEWMVHSTKKAKEGSKVGLAFEPEDIHVMRFNESEEEFDARLDSYEE
Complex: AGS_B_6(3C4J) / Model_67(3C4J/B) = [5.2]	Download	1100.04	7.50	MQRNHICNIGGKNVGKPIISFDQVVKRYDDETVLKKVSFEIEQGKFYTLLGPSGCGKTTILRIIAGFTEATEGDIYFEGKRLNDLPANKRQVNTVFQDYALFPHMNVFDNVAFGLKIKKMSKSDIEKKVKDALRMVQLPGYEKREISEMSGGQRQRVAIARAIVNEPKVLLLDEPLSALDLKLRTDMQYELRDLQQRLGITFIFVTHDQEEALAMSDEIFVMNKGKIVQSGTPVDIYDEPINHFVADFVGESNIVDGVMIEDNLVEFVGKQFECVDGGMRLNEPVEVVLRPEDLTITTPDKGKLVVTVDTQLFRGVHYEIICYDEQQNEWMVHSTKKAKEGSKVGLAFEPEDIHVMRFNESEEEFDARLDSYEE
Complex: ADP_D_10(1MV5) / Model_137(1MV5/D) = [4.9]	Download	911.54	7.50	MQRNHICNIGGKNVGKPIISFDQVVKRYDDETVLKKVSFEIEQGKFYTLLGPSGCGKTTILRIIAGFTEATEGDIYFEGKRLNDLPANKRQVNTVFQDYALFPHMNVFDNVAFGLKIKKMSKSDIEKKVKDALRMVQLPGYEKREISEMSGGQRQRVAIARAIVNEPKVLLLDEPLSALDLKLRTDMQYELRDLQQRLGITFIFVTHDQEEALAMSDEIFVMNKGKIVQSGTPVDIYDEPINHFVADFVGESNIVDGVMIEDNLVEFVGKQFECVDGGMRLNEPVEVVLRPEDLTITTPDKGKLVVTVDTQLFRGVHYEIICYDEQQNEWMVHSTKKAKEGSKVGLAFEPEDIHVMRFNESEEEFDARLDSYEE
Complex: POP_A_9(2D62) / Model_166(2D62/A) = [3.1]	Download	598.68	4.25	MQRNHICNIGGKNVGKPIISFDQVVKRYDDETVLKKVSFEIEQGKFYTLLGPSGCGKTTILRIIAGFTEATEGDIYFEGKRLNDLPANKRQVNTVFQDYALFPHMNVFDNVAFGLKIKKMSKSDIEKKVKDALRMVQLPGYEKREISEMSGGQRQRVAIARAIVNEPKVLLLDEPLSALDLKLRTDMQYELRDLQQRLGITFIFVTHDQEEALAMSDEIFVMNKGKIVQSGTPVDIYDEPINHFVADFVGESNIVDGVMIEDNLVEFVGKQFECVDGGMRLNEPVEVVLRPEDLTITTPDKGKLVVTVDTQLFRGVHYEIICYDEQQNEWMVHSTKKAKEGSKVGLAFEPEDIHVMRFNESEEEFDARLDSYEE
Consensus [pKd Mean = 5.02]	-	1003 (s=229)	6 (s=1)	MQRNHICNIGGKNVGKPIISFDQVVKRYDDETVLKKVSFEIEQGKFYTLLGPSGCGKTTILRIIAGFTEATEGDIYFEGKRLNDLPANKRQVNTVFQDYALFPHMNVFDNVAFGLKIKKMSKSDIEKKVKDALRMVQLPGYEKREISEMSGGQRQRVAIARAIVNEPKVLLLDEPLSALDLKLRTDMQYELRDLQQRLGITFIFVTHDQEEALAMSDEIFVMNKGKIVQSGTPVDIYDEPINHFVADFVGESNIVDGVMIEDNLVEFVGKQFECVDGGMRLNEPVEVVLRPEDLTITTPDKGKLVVTVDTQLFRGVHYEIICYDEQQNEWMVHSTKKAKEGSKVGLAFEPEDIHVMRFNESEEEFDARLDSYEE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	26	NZ	21	5	10[N], 11[C],
LYS	26	CG	23	5	10[C], 9[N], 4[O],
LYS	26	CE	27	5	1[O], 13[C], 13[N],
LYS	26	CD	6	5	3[C], 3[N],
TYR	28	CE2	80	5	17[O], 20[N], 40[C], 3[P],
TYR	28	CZ	88	5	20[N], 40[C], 4[P], 24[O],
TYR	28	CG	75	5	40[C], 20[N], 15[O],
TYR	28	CE1	91	5	40[C], 20[N], 4[P], 27[O],
TYR	28	CD1	86	5	4[P], 20[N], 40[C], 22[O],
TYR	28	CD2	69	5	12[O], 37[C], 20[N],
ASP	29	OD2	20	5	10[C], 10[N],
ASP	29	CG	17	5	8[C], 9[N],
ASP	29	OD1	12	5	6[N], 6[C],
GLU	31	CG	49	5	28[C], 7[N], 14[O],
GLU	31	OE2	71	5	12[N], 32[C], 3[P], 24[O],
GLU	31	CD	64	5	17[O], 1[P], 34[C], 12[N],
GLU	31	OE1	67	5	16[O], 37[C], 14[N],
VAL	33	CG1	96	5	35[C], 13[N], 9[P], 39[O],
VAL	33	CG2	92	5	5[P], 15[N], 40[C], 32[O],
LEU	34	CD2	23	5	15[O], 4[P], 4[C],
LEU	34	CD1	6	5	6[O],
LEU	34	CG	13	5	8[O], 3[C], 2[P],
PRO	52	CD	9	5	1[P], 8[O],
PRO	52	CG	9	5	8[O], 1[P],
SER	53	OG	54	5	1[N], 6[C], 1[S], 11[P], 35[O],
CYS	55	SG	56	5	39[O], 3[C], 1[N], 13[P],
LYS	57	NZ	57	5	41[O], 1[C], 1[N], 13[P], 1[S],
LYS	57	CE	53	5	38[O], 1[S], 13[P], 1[N],
LYS	57	CD	51	5	36[O], 1[S], 13[P], 1[N],
LYS	57	CG	57	5	42[O], 1[N], 13[P], 1[S],
THR	58	OG1	72	5	43[O], 12[C], 3[N], 13[P], 1[S],
THR	58	CG2	68	5	40[O], 13[P], 1[S], 8[C], 6[N],
THR	59	OG1	115	5	46[O], 10[P], 39[C], 20[N],
THR	59	CG2	78	5	26[O], 6[P], 13[N], 33[C],
ILE	60	CD1	20	5	5[P], 15[O],
ILE	60	CG1	17	5	13[O], 4[P],
ILE	60	CG2	1	5	1[O],
LEU	61	CG	3	5	3[O],
LEU	61	CD1	3	5	3[O],
ARG	62	CZ	54	5	17[C], 13[N], 6[P], 18[O],
ARG	62	CG	16	5	2[C], 3[N], 1[P], 10[O],
ARG	62	NE	41	5	3[P], 14[C], 10[N], 14[O],
ARG	62	CD	39	5	16[O], 10[C], 9[N], 4[P],
THR	68	CG2	18	5	8[C], 9[N], 1[O],
THR	68	OG1	6	5	4[N], 2[C],
GLN	97	OE1	14	5	1[S], 3[P], 10[O],
GLN	97	CG	2	5	1[O], 1[S],
GLN	97	NE2	4	5	2[O], 1[P], 1[S],
GLN	97	CD	6	5	4[O], 1[P], 1[S],
ASP	173	OD1	31	5	22[O], 1[S], 7[P], 1[N],
ASP	173	OD2	40	5	11[P], 1[S], 1[N], 27[O],
ASP	173	CG	25	5	18[O], 6[P], 1[S],
GLU	174	CG	21	5	15[O], 5[P], 1[S],
GLU	174	CD	29	5	7[P], 1[S], 1[N], 20[O],
GLU	174	OE2	31	5	7[P], 1[S], 1[N], 22[O],
GLU	174	OE1	25	5	18[O], 6[P], 1[S],
SER	177	OG	4	5	2[O], 1[P], 1[S],
VAL	205	CG1	40	5	28[O], 1[S], 10[P], 1[N],
VAL	205	CG2	23	5	1[S], 5[P], 17[O],
HIS	207	CE1	23	5	16[O], 6[P], 1[S],
HIS	207	ND1	11	5	1[S], 1[P], 9[O],
HIS	207	CG	11	5	8[O], 2[P], 1[S],
HIS	207	NE2	28	5	7[P], 1[S], 1[N], 19[O],
HIS	207	CD2	18	5	13[O], 4[P], 1[S],
MET	222	CG	4	5	4[O],
MET	222	CE	20	5	5[P], 15[O],
MET	222	SD	16	5	3[P], 13[O],
PHE	248	CE2	1	5	1[O],
Total = 68


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