Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
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_7(3C41/J) = [6.5]	Download	1149.66	-6.06	MNGMSLIQLTNVKKTFNGKNGNIQAVNDVSLNVEKGDIYGIVGYSGAGKSTLVRLLNGLELPTSGEVIVNDQDITKLKNKELRTFRKKIGMIFQHFNLLWSRTVLENIQLPLELAGVPKSKRKERAEELLRLVGLEGRGQAYPSQLSGGQKQRVGIARALANDPEILLCDEATSALDPQTTEEVLDLLLAINKKLNLTIVLITHEMNVIRKICNKVAVMELGKVVEEGDVLTVFRQPKKEVTKRFVQQDIEPEADSTELLAELIKEHPSGRLATFDL
Complex: ATP_J_5(4YMU) / Model_15(4YMU/J) = [6.2]	Download	1129.69	6.67	MNGMSLIQLTNVKKTFNGKNGNIQAVNDVSLNVEKGDIYGIVGYSGAGKSTLVRLLNGLELPTSGEVIVNDQDITKLKNKELRTFRKKIGMIFQHFNLLWSRTVLENIQLPLELAGVPKSKRKERAEELLRLVGLEGRGQAYPSQLSGGQKQRVGIARALANDPEILLCDEATSALDPQTTEEVLDLLLAINKKLNLTIVLITHEMNVIRKICNKVAVMELGKVVEEGDVLTVFRQPKKEVTKRFVQQDIEPEADSTELLAELIKEHPSGRLATFDL
Complex: 128_A_2(2PMK) / Model_94(2PMK/A) = [5.2]	Download	481.57	-2.25	MNGMSLIQLTNVKKTFNGKNGNIQAVNDVSLNVEKGDIYGIVGYSGAGKSTLVRLLNGLELPTSGEVIVNDQDITKLKNKELRTFRKKIGMIFQHFNLLWSRTVLENIQLPLELAGVPKSKRKERAEELLRLVGLEGRGQAYPSQLSGGQKQRVGIARALANDPEILLCDEATSALDPQTTEEVLDLLLAINKKLNLTIVLITHEMNVIRKICNKVAVMELGKVVEEGDVLTVFRQPKKEVTKRFVQQDIEPEADSTELLAELIKEHPSGRLATFDL
Complex: 12D_A_2(3B5J) / Model_97(3B5J/A) = [5.2]	Download	538.29	-2.85	MNGMSLIQLTNVKKTFNGKNGNIQAVNDVSLNVEKGDIYGIVGYSGAGKSTLVRLLNGLELPTSGEVIVNDQDITKLKNKELRTFRKKIGMIFQHFNLLWSRTVLENIQLPLELAGVPKSKRKERAEELLRLVGLEGRGQAYPSQLSGGQKQRVGIARALANDPEILLCDEATSALDPQTTEEVLDLLLAINKKLNLTIVLITHEMNVIRKICNKVAVMELGKVVEEGDVLTVFRQPKKEVTKRFVQQDIEPEADSTELLAELIKEHPSGRLATFDL
Complex: ADP_B_2(2FFA) / Model_109(2FFA/A) = [5.0]	Download	544.27	-2.85	MNGMSLIQLTNVKKTFNGKNGNIQAVNDVSLNVEKGDIYGIVGYSGAGKSTLVRLLNGLELPTSGEVIVNDQDITKLKNKELRTFRKKIGMIFQHFNLLWSRTVLENIQLPLELAGVPKSKRKERAEELLRLVGLEGRGQAYPSQLSGGQKQRVGIARALANDPEILLCDEATSALDPQTTEEVLDLLLAINKKLNLTIVLITHEMNVIRKICNKVAVMELGKVVEEGDVLTVFRQPKKEVTKRFVQQDIEPEADSTELLAELIKEHPSGRLATFDL
Consensus [pKd Mean = 5.62]	-	768 (s=303)	-1 (s=4)	MNGMSLIQLTNVKKTFNGKNGNIQAVNDVSLNVEKGDIYGIVGYSGAGKSTLVRLLNGLELPTSGEVIVNDQDITKLKNKELRTFRKKIGMIFQHFNLLWSRTVLENIQLPLELAGVPKSKRKERAEELLRLVGLEGRGQAYPSQLSGGQKQRVGIARALANDPEILLCDEATSALDPQTTEEVLDLLLAINKKLNLTIVLITHEMNVIRKICNKVAVMELGKVVEEGDVLTVFRQPKKEVTKRFVQQDIEPEADSTELLAELIKEHPSGRLATFDL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	14	CD	7	6	3[N], 4[C],
LYS	14	CG	17	6	7[N], 8[C], 2[O],
LYS	14	CE	20	6	10[N], 9[C], 1[O],
LYS	14	NZ	10	6	5[N], 5[C],
PHE	16	CZ	41	6	10[N], 2[P], 9[O], 20[C],
PHE	16	CD2	43	6	10[N], 2[P], 11[O], 20[C],
PHE	16	CE1	32	6	10[N], 18[C], 4[O],
PHE	16	CG	38	6	8[O], 20[C], 10[N],
PHE	16	CD1	34	6	19[C], 5[O], 10[N],
PHE	16	CE2	44	6	10[N], 2[P], 20[C], 12[O],
ILE	23	CD1	27	6	16[C], 6[O], 5[N],
ILE	23	CG2	27	6	7[O], 16[C], 4[N],
ILE	23	CG1	21	6	4[N], 6[O], 11[C],
VAL	26	CG2	20	6	10[O], 8[C], 2[P],
ILE	41	CG2	11	6	2[P], 9[O],
TYR	44	CE2	5	6	1[N], 4[O],
TYR	44	CD1	4	6	4[O],
TYR	44	CD2	10	6	2[P], 1[N], 7[O],
TYR	44	CE1	3	6	3[O],
TYR	44	CZ	2	6	2[O],
TYR	44	CG	10	6	7[O], 1[N], 2[P],
SER	45	OG	77	6	12[P], 3[N], 15[C], 47[O],
LYS	49	NZ	68	6	47[O], 5[C], 1[N], 15[P],
LYS	49	CE	59	6	1[N], 15[P], 42[O], 1[C],
LYS	49	CD	55	6	14[P], 1[N], 1[C], 39[O],
LYS	49	CG	67	6	15[P], 1[N], 5[C], 46[O],
SER	50	OG	95	6	15[P], 8[N], 51[O], 21[C],
THR	51	CG2	102	6	46[C], 32[O], 6[P], 18[N],
THR	51	OG1	163	6	12[P], 29[N], 61[C], 61[O],
LEU	52	CG	1	6	1[O],
VAL	53	CG2	5	6	5[O],
ARG	54	CZ	111	6	47[C], 32[O], 6[P], 26[N],
ARG	54	NE	92	6	33[C], 29[O], 25[N], 5[P],
ARG	54	CG	37	6	10[C], 13[O], 4[P], 10[N],
ARG	54	CD	71	6	22[O], 22[C], 21[N], 6[P],
GLU	60	OE2	62	6	28[N], 31[C], 3[O],
GLU	60	OE1	60	6	28[N], 27[C], 5[O],
GLU	60	CG	31	6	1[O], 14[C], 16[N],
GLU	60	CD	54	6	27[C], 27[N],
GLN	94	CG	6	6	1[P], 5[O],
GLN	94	NE2	10	6	3[P], 6[O], 1[C],
GLN	94	CD	12	6	3[P], 8[O], 1[C],
GLN	94	OE1	21	6	5[P], 15[O], 1[C],
HIS	95	NE2	1	6	1[O],
HIS	95	CD2	1	6	1[O],
ASP	170	CG	21	6	15[O], 1[N], 5[P],
ASP	170	OD2	32	6	1[C], 21[O], 9[P], 1[N],
ASP	170	OD1	27	6	19[O], 1[C], 6[P], 1[N],
GLU	171	OE1	39	6	9[P], 1[N], 29[O],
GLU	171	CD	37	6	28[O], 1[N], 8[P],
GLU	171	CG	26	6	20[O], 6[P],
GLU	171	OE2	38	6	28[O], 9[P], 1[N],
THR	173	CG2	5	6	1[P], 3[O], 1[C],
THR	173	OG1	4	6	1[P], 3[O],
SER	174	OG	3	6	1[P], 2[O],
ILE	202	CG1	21	6	6[P], 15[O],
ILE	202	CD1	40	6	10[P], 30[O],
ILE	202	CG2	47	6	1[C], 34[O], 1[N], 11[P],
HIS	204	CE1	17	6	12[O], 1[C], 4[P],
HIS	204	CD2	13	6	4[P], 9[O],
HIS	204	ND1	10	6	8[O], 2[P],
HIS	204	CG	8	6	6[O], 2[P],
HIS	204	NE2	20	6	14[O], 1[C], 5[P],
MET	219	CG	5	6	5[O],
MET	219	CE	27	6	7[P], 2[C], 18[O],
MET	219	SD	21	6	17[O], 4[P],
PHE	245	CZ	1	6	1[O],
PHE	245	CE2	2	6	2[O],
Total = 68


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