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: 0O2_C_12(4QRH) / Model_22(4QRH/C) = [10.5]	Download	957.90	3.84	MADRGLLIVFSGPSGVGKGTVRREIFESSENQFQYSVSMTTRAQRPGEVDGVDYFFRTREEFEELIRQGQMLEYAEYVGNYYGTPLTYVNETLDKGIDVFLEIEVQGALQVKKKVPDAVFIFLTPPDLDELQDRLVGRGTDSAEVIAQRIEKAKEEIALMREYDYAIVNDQVSLAAERVKCVIEAEHFCVDRVIGHYQEMLPKSPTTR
Complex: G5P_G_7(2F3R) / Model_7(2F3R/A) = [9.7]	Download	1803.70	4.14	MADRGLLIVFSGPSGVGKGTVRREIFESSENQFQYSVSMTTRAQRPGEVDGVDYFFRTREEFEELIRQGQMLEYAEYVGNYYGTPLTYVNETLDKGIDVFLEIEVQGALQVKKKVPDAVFIFLTPPDLDELQDRLVGRGTDSAEVIAQRIEKAKEEIALMREYDYAIVNDQVSLAAERVKCVIEAEHFCVDRVIGHYQEMLPKSPTTR
Complex: 5GP_D_15(2J41) / Model_24(2J41/D) = [7.3]	Download	833.76	-4.55	MADRGLLIVFSGPSGVGKGTVRREIFESSENQFQYSVSMTTRAQRPGEVDGVDYFFRTREEFEELIRQGQMLEYAEYVGNYYGTPLTYVNETLDKGIDVFLEIEVQGALQVKKKVPDAVFIFLTPPDLDELQDRLVGRGTDSAEVIAQRIEKAKEEIALMREYDYAIVNDQVSLAAERVKCVIEAEHFCVDRVIGHYQEMLPKSPTTR
Complex: GDP_S_19(2AN9) / Model_31(2AN9/B) = [6.7]	Download	785.47	-2.00	MADRGLLIVFSGPSGVGKGTVRREIFESSENQFQYSVSMTTRAQRPGEVDGVDYFFRTREEFEELIRQGQMLEYAEYVGNYYGTPLTYVNETLDKGIDVFLEIEVQGALQVKKKVPDAVFIFLTPPDLDELQDRLVGRGTDSAEVIAQRIEKAKEEIALMREYDYAIVNDQVSLAAERVKCVIEAEHFCVDRVIGHYQEMLPKSPTTR
Complex: LGP_G_7(2F3T) / Model_28(2F3T/E) = [4.0]	Download	1192.41	19.24	MADRGLLIVFSGPSGVGKGTVRREIFESSENQFQYSVSMTTRAQRPGEVDGVDYFFRTREEFEELIRQGQMLEYAEYVGNYYGTPLTYVNETLDKGIDVFLEIEVQGALQVKKKVPDAVFIFLTPPDLDELQDRLVGRGTDSAEVIAQRIEKAKEEIALMREYDYAIVNDQVSLAAERVKCVIEAEHFCVDRVIGHYQEMLPKSPTTR
Consensus [pKd Mean = 7.64]	-	1114 (s=372)	4 (s=8)	MADRGLLIVFSGPSGVGKGTVRREIFESSENQFQYSVSMTTRAQRPGEVDGVDYFFRTREEFEELIRQGQMLEYAEYVGNYYGTPLTYVNETLDKGIDVFLEIEVQGALQVKKKVPDAVFIFLTPPDLDELQDRLVGRGTDSAEVIAQRIEKAKEEIALMREYDYAIVNDQVSLAAERVKCVIEAEHFCVDRVIGHYQEMLPKSPTTR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	10	CD2	11	5	9[O], 1[C], 1[P],
PHE	10	CZ	4	5	1[P], 3[O],
PHE	10	CE2	11	5	2[P], 9[O],
PHE	10	CG	2	5	2[O],
SER	11	OG	34	5	1[P], 7[N], 11[O], 15[C],
PRO	13	CG	4	5	4[O],
PRO	13	CD	5	5	5[O],
SER	14	OG	61	5	9[P], 17[C], 35[O],
VAL	16	CG1	16	5	13[O], 3[P],
VAL	16	CG2	17	5	4[P], 13[O],
LYS	18	CE	86	5	41[O], 29[C], 9[P], 7[N],
LYS	18	CG	47	5	14[C], 26[O], 7[P],
LYS	18	CD	61	5	5[N], 6[P], 21[C], 29[O],
LYS	18	NZ	87	5	27[C], 44[O], 7[N], 9[P],
THR	20	CG2	8	5	1[P], 2[C], 5[O],
THR	20	OG1	21	5	3[P], 13[O], 5[C],
VAL	21	CG2	3	5	2[O], 1[P],
ARG	22	NE	10	5	2[N], 4[O], 4[C],
ARG	22	CZ	10	5	1[N], 6[O], 3[C],
ARG	23	NE	15	5	12[O], 3[P],
ARG	23	CD	6	5	1[P], 5[O],
ARG	23	CZ	18	5	15[O], 3[P],
ARG	23	CG	4	5	1[P], 3[O],
TYR	35	CZ	30	5	7[N], 9[O], 14[C],
TYR	35	CE1	13	5	4[N], 6[C], 3[O],
TYR	35	CD2	1	5	1[N],
TYR	35	CE2	15	5	6[N], 5[O], 4[C],
SER	36	OG	12	5	2[N], 5[O], 5[C],
SER	38	OG	70	5	34[C], 11[O], 25[N],
MET	39	CG	4	5	4[O],
THR	40	CG2	32	5	4[P], 5[N], 14[O], 9[C],
THR	40	OG1	71	5	5[P], 10[N], 24[O], 32[C],
ARG	42	CZ	55	5	34[O], 12[C], 9[P],
ARG	42	CD	52	5	12[C], 31[O], 9[P],
ARG	42	NE	71	5	38[O], 18[C], 9[P], 6[N],
ARG	42	CG	34	5	5[P], 5[C], 24[O],
ARG	45	NE	47	5	10[P], 3[C], 34[O],
ARG	45	CG	24	5	5[P], 19[O],
ARG	45	CZ	54	5	10[P], 37[O], 7[C],
ARG	45	CD	37	5	28[O], 9[P],
GLU	48	OE2	25	5	5[P], 20[O],
GLU	48	OE1	23	5	16[O], 7[P],
GLU	48	CD	20	5	6[P], 14[O],
GLU	48	CG	5	5	5[O],
ASP	53	OD1	8	5	2[P], 1[N], 4[O], 1[C],
ASP	53	OD2	8	5	2[P], 6[O],
ASP	53	CG	3	5	2[O], 1[P],
TYR	54	CZ	114	5	42[O], 44[C], 8[P], 20[N],
TYR	54	CG	52	5	18[C], 20[O], 9[N], 5[P],
TYR	54	CD1	76	5	5[P], 17[N], 24[O], 30[C],
TYR	54	CD2	56	5	9[N], 6[P], 14[C], 27[O],
TYR	54	CE2	94	5	40[C], 36[O], 10[N], 8[P],
TYR	54	CE1	113	5	7[P], 20[N], 37[O], 49[C],
PHE	56	CZ	2	5	2[O],
PHE	56	CE1	4	5	4[O],
PHE	56	CE2	4	5	4[O],
PHE	62	CE1	3	5	1[O], 1[C], 1[N],
PHE	62	CE2	10	5	3[N], 4[O], 3[C],
PHE	62	CZ	18	5	5[N], 8[C], 5[O],
MET	71	CG	1	5	1[O],
MET	71	CE	4	5	4[O],
MET	71	SD	13	5	5[O], 4[C], 4[N],
GLU	73	CG	41	5	16[N], 20[C], 5[O],
GLU	73	OE1	58	5	25[N], 28[C], 5[O],
GLU	73	CD	54	5	25[N], 24[C], 5[O],
GLU	73	OE2	59	5	25[N], 5[O], 29[C],
TYR	74	CG	13	5	10[N], 3[C],
TYR	74	CD1	5	5	5[N],
TYR	77	CG	109	5	37[O], 44[C], 7[P], 21[N],
TYR	77	CE2	111	5	39[C], 49[O], 12[N], 11[P],
TYR	77	CD2	115	5	45[O], 42[C], 10[P], 18[N],
TYR	77	CD1	99	5	18[N], 6[P], 43[C], 32[O],
TYR	77	CE1	95	5	38[O], 35[C], 8[P], 14[N],
TYR	77	CZ	105	5	11[N], 11[P], 33[C], 50[O],
VAL	78	CG2	31	5	2[P], 12[C], 17[O],
VAL	78	CG1	11	5	1[P], 7[O], 3[C],
ASN	80	CG	4	5	4[O],
ASN	80	ND2	2	5	2[O],
ASN	80	OD1	3	5	3[O],
TYR	82	CE1	119	5	25[N], 5[P], 49[C], 40[O],
TYR	82	CE2	129	5	25[N], 9[P], 49[C], 46[O],
TYR	82	CG	116	5	25[N], 5[P], 49[C], 37[O],
TYR	82	CZ	127	5	10[P], 20[N], 48[O], 49[C],
TYR	82	CD2	119	5	25[N], 5[P], 49[C], 40[O],
TYR	82	CD1	115	5	49[C], 36[O], 25[N], 5[P],
THR	84	OG1	53	5	24[N], 5[O], 24[C],
THR	84	CG2	21	5	5[N], 11[C], 5[O],
PRO	85	CD	13	5	3[N], 5[O], 5[C],
PRO	85	CG	3	5	3[O],
LEU	101	CD1	13	5	5[O], 4[C], 4[N],
LEU	101	CG	17	5	5[N], 5[O], 7[C],
LEU	101	CD2	21	5	7[N], 9[C], 5[O],
GLU	102	OE2	115	5	53[O], 38[C], 12[P], 12[N],
GLU	102	CG	88	5	13[N], 6[P], 37[C], 32[O],
GLU	102	OE1	95	5	11[N], 9[P], 36[C], 39[O],
GLU	102	CD	103	5	11[N], 10[P], 37[C], 45[O],
ILE	103	CD1	59	5	22[N], 28[C], 9[O],
ILE	103	CG1	66	5	33[C], 10[O], 23[N],
ILE	103	CG2	78	5	25[N], 38[C], 15[O],
GLU	104	CG	94	5	1[P], 24[N], 23[O], 46[C],
GLU	104	CD	88	5	24[N], 1[P], 46[C], 17[O],
GLU	104	OE2	78	5	16[O], 42[C], 20[N],
GLU	104	OE1	79	5	17[O], 40[C], 1[P], 21[N],
VAL	105	CG2	1	5	1[O],
VAL	105	CG1	1	5	1[O],
GLN	106	OE1	5	5	5[N],
GLN	106	CG	8	5	2[C], 6[N],
GLN	106	CD	7	5	1[C], 6[N],
GLN	106	NE2	7	5	5[N], 2[C],
GLN	110	CD	9	5	7[N], 2[C],
GLN	110	NE2	15	5	10[N], 5[C],
GLN	110	CG	4	5	4[N],
GLN	110	OE1	10	5	7[N], 3[C],
VAL	111	CG2	11	5	8[N], 3[C],
LEU	123	CG	2	5	2[O],
LEU	123	CD2	8	5	6[O], 2[P],
GLU	130	CD	2	5	1[N], 1[C],
GLU	130	OE2	2	5	1[C], 1[N],
GLU	130	OE1	1	5	1[C],
LEU	131	CD1	2	5	2[O],
ASP	133	OD1	1	5	1[C],
ASP	133	OD2	1	5	1[C],
ASP	133	CG	3	5	2[N], 1[C],
ARG	134	NE	11	5	3[O], 6[C], 2[N],
ARG	134	CG	18	5	3[N], 5[O], 10[C],
ARG	134	CZ	3	5	2[O], 1[C],
ARG	134	CD	15	5	6[O], 7[C], 2[N],
LEU	135	CG	6	5	3[O], 3[C],
LEU	135	CD1	2	5	2[O],
LEU	135	CD2	12	5	2[P], 4[C], 6[O],
VAL	136	CG1	8	5	3[N], 4[C], 1[O],
VAL	136	CG2	3	5	1[O], 1[C], 1[N],
ILE	146	CD1	1	5	1[O],
ARG	149	CD	6	5	1[P], 5[O],
ARG	149	CG	1	5	1[O],
ARG	149	CZ	5	5	2[C], 3[O],
ARG	149	NE	6	5	1[P], 3[O], 2[C],
GLU	156	OE2	18	5	6[O], 9[C], 3[N],
GLU	156	OE1	15	5	8[C], 6[O], 1[N],
GLU	156	CD	14	5	5[O], 9[C],
GLU	156	CG	9	5	5[C], 4[O],
ASN	169	ND2	5	5	5[O],
Total = 142


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