Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: 1OD_A_9(4K19) / Model_14(4K19/A) = [8.5]	Download	1625.11	38.36	MPLGLLWLGLALLGALHAQAQDSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGCQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG
Complex: 4OL_A_8(4ZHG) / Model_37(4ZHG/A) = [7.8]	Download	1889.24	39.17	MPLGLLWLGLALLGALHAQAQDSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGCQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG
Complex: QED_A_5(3HWG) / Model_3(3HWG/A) = [7.4]	Download	1604.68	42.04	MPLGLLWLGLALLGALHAQAQDSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGCQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG
Complex: TC2_A_8(3HWF) / Model_2(3HWF/A) = [6.1]	Download	1788.44	35.52	MPLGLLWLGLALLGALHAQAQDSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGCQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG
Complex: RKS_A_6(3HWE) / Model_1(3HWE/A) = [5.7]	Download	1546.12	42.11	MPLGLLWLGLALLGALHAQAQDSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGCQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG
Consensus [pKd Mean = 7.10]	-	1690 (s=127)	39 (s=2)	MPLGLLWLGLALLGALHAQAQDSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGCQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	27	CD2	3	7	2[O], 1[C],
LEU	27	CD1	3	7	1[C], 2[O],
VAL	53	CG1	8	7	1[O], 7[C],
VAL	53	CG2	22	7	2[O], 20[C],
LEU	56	CG	24	7	14[C], 2[N], 8[O],
LEU	56	CD2	60	7	16[O], 7[N], 37[C],
LEU	56	CD1	55	7	4[N], 13[O], 38[C],
ASN	59	ND2	15	7	4[O], 11[C],
ASN	59	CG	26	7	21[C], 1[N], 4[O],
ASN	59	OD1	51	7	6[N], 7[O], 38[C],
ILE	61	CG1	56	7	36[C], 9[N], 11[O],
ILE	61	CG2	18	7	6[O], 2[N], 10[C],
ILE	61	CD1	78	7	49[C], 16[O], 13[N],
GLN	69	NE2	19	7	13[C], 3[N], 3[O],
GLN	69	OE1	17	7	2[N], 1[O], 14[C],
GLN	69	CG	2	7	1[C], 1[O],
GLN	69	CD	12	7	1[O], 2[N], 9[C],
TYR	72	CG	50	7	6[O], 3[N], 41[C],
TYR	72	CD2	60	7	46[C], 3[N], 11[O],
TYR	72	CZ	74	7	51[C], 19[O], 4[N],
TYR	72	CE2	70	7	49[C], 17[O], 4[N],
TYR	72	CD1	52	7	44[C], 3[N], 5[O],
TYR	72	CE1	65	7	49[C], 12[O], 4[N],
THR	74	CG2	24	7	19[C], 5[O],
THR	74	OG1	43	7	7[O], 2[N], 34[C],
VAL	86	CG1	15	7	10[C], 5[O],
SER	88	OG	79	7	49[C], 5[N], 25[O],
LEU	90	CD1	81	7	15[O], 10[N], 56[C],
LEU	90	CD2	95	7	22[O], 9[N], 64[C],
LEU	90	CG	76	7	57[C], 8[N], 11[O],
ARG	92	NE	23	7	16[C], 2[N], 5[O],
ARG	92	CD	18	7	13[C], 4[O], 1[N],
ARG	92	CZ	31	7	7[O], 4[N], 20[C],
ARG	92	CG	7	7	4[C], 3[O],
ASP	97	OD1	16	7	4[O], 2[N], 10[C],
ASP	97	CG	13	7	6[C], 5[O], 2[N],
ASP	97	OD2	10	7	5[C], 5[O],
TRP	99	CZ3	193	7	21[N], 49[O], 123[C],
TRP	99	CD2	197	7	125[C], 20[N], 52[O],
TRP	99	CG	177	7	112[C], 19[N], 46[O],
TRP	99	CE3	191	7	122[C], 19[N], 50[O],
TRP	99	CZ2	218	7	61[O], 23[N], 134[C],
TRP	99	CD1	192	7	48[O], 22[N], 122[C],
TRP	99	NE1	211	7	54[O], 23[N], 134[C],
TRP	99	CE2	212	7	57[O], 23[N], 132[C],
ARG	101	NE	136	7	89[C], 8[N], 39[O],
ARG	101	CG	88	7	29[O], 4[N], 55[C],
ARG	101	CD	124	7	8[N], 34[O], 82[C],
ARG	101	CZ	124	7	9[N], 40[O], 75[C],
PHE	103	CD2	12	7	5[O], 7[C],
PHE	103	CD1	2	7	1[C], 1[O],
PHE	103	CE2	32	7	14[C], 1[N], 17[O],
PHE	103	CG	1	7	1[C],
PHE	103	CZ	47	7	1[N], 18[O], 28[C],
PHE	103	CE1	18	7	12[O], 6[C],
LEU	114	CD2	72	7	23[O], 4[N], 45[C],
LEU	114	CG	50	7	3[N], 9[O], 38[C],
LEU	114	CD1	59	7	39[C], 3[N], 17[O],
ILE	117	CG1	16	7	15[C], 1[O],
ILE	117	CD1	7	7	7[C],
SER	119	OG	9	7	9[C],
TYR	120	CZ	67	7	6[N], 14[O], 47[C],
TYR	120	CG	80	7	8[N], 20[O], 52[C],
TYR	120	CE2	87	7	9[N], 22[O], 56[C],
TYR	120	CE1	63	7	5[N], 12[O], 46[C],
TYR	120	CD2	93	7	11[N], 25[O], 57[C],
TYR	120	CD1	68	7	49[C], 13[O], 6[N],
PRO	121	CD	30	7	2[N], 6[O], 22[C],
PRO	121	CG	6	7	4[O], 2[C],
LEU	123	CG	74	7	48[C], 7[N], 19[O],
LEU	123	CD1	106	7	8[N], 28[O], 70[C],
LEU	123	CD2	80	7	8[N], 22[O], 50[C],
TYR	126	CG	91	7	60[C], 5[N], 26[O],
TYR	126	CE2	161	7	47[O], 16[N], 98[C],
TYR	126	CZ	151	7	96[C], 44[O], 11[N],
TYR	126	CE1	105	7	35[O], 5[N], 65[C],
TYR	126	CD1	80	7	54[C], 22[O], 4[N],
TYR	126	CD2	127	7	10[N], 43[O], 74[C],
VAL	128	CG2	14	7	6[C], 8[O],
PHE	142	CE1	2	7	2[C],
PHE	142	CZ	2	7	2[C],
PHE	143	CD1	72	7	2[N], 25[O], 45[C],
PHE	143	CZ	51	7	2[N], 19[O], 30[C],
PHE	143	CG	65	7	39[C], 23[O], 3[N],
PHE	143	CE2	51	7	17[O], 2[N], 32[C],
PHE	143	CE1	60	7	37[C], 21[O], 2[N],
PHE	143	CD2	58	7	36[C], 19[O], 3[N],
LYS	144	CG	13	7	13[C],
LYS	144	CD	2	7	2[C],
LYS	145	CD	202	7	121[C], 58[O], 23[N],
LYS	145	NZ	243	7	150[C], 65[O], 28[N],
LYS	145	CG	162	7	49[O], 16[N], 97[C],
LYS	145	CE	227	7	137[C], 62[O], 28[N],
SER	147	OG	79	7	49[C], 21[O], 9[N],
GLN	148	NE2	9	7	5[C], 4[O],
GLN	148	CG	2	7	1[C], 1[O],
GLN	148	OE1	17	7	1[N], 5[O], 11[C],
GLN	148	CD	6	7	3[O], 3[C],
ARG	150	CZ	1	7	1[C],
ARG	150	CD	1	7	1[O],
ARG	150	NE	1	7	1[C],
TYR	152	CE2	75	7	50[C], 10[N], 15[O],
TYR	152	CD2	93	7	22[O], 13[N], 58[C],
TYR	152	CD1	98	7	21[O], 13[N], 64[C],
TYR	152	CE1	78	7	15[O], 12[N], 51[C],
TYR	152	CG	94	7	60[C], 23[O], 11[N],
TYR	152	CZ	68	7	14[O], 9[N], 45[C],
PHE	153	CD1	11	7	1[O], 10[C],
PHE	153	CG	19	7	3[O], 16[C],
PHE	153	CD2	11	7	1[O], 10[C],
LYS	154	CD	146	7	48[O], 13[N], 85[C],
LYS	154	NZ	208	7	55[O], 26[N], 127[C],
LYS	154	CG	100	7	57[C], 10[N], 33[O],
LYS	154	CE	164	7	49[O], 16[N], 99[C],
THR	156	OG1	21	7	5[O], 3[N], 13[C],
THR	156	CG2	32	7	21[C], 10[O], 1[N],
TYR	158	CE1	3	7	3[C],
TYR	158	CZ	3	7	3[C],
Total = 118


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