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_8(3C41/J) = [7.3]	Download	893.71	3.06	MGTFSVRHLDLFYGDFQALKNISIQLPERQITALIGPSGCGKSTFLKTLNRMNDLVPSCHIEGQVLLDEQDIYSSKFNLNQLRKRVGMVFQQPNPFAMSIYDNVAYGPRTHGIRDKKQLDALVEKSLKGAAIWEEVKDDLKKSAMSLSGGQQQRLCIARALAVEPDILLMDEPTSALDPISTLKIEDLIQQLKKDYTIIIVTHNMQQASRISDKTAFFLTGEICEFGDTVDVFTNPKDQRTEDYISGRFG
Complex: ATP_A_5(1B0U) / Model_20(1B0U/A) = [6.0]	Download	1164.92	17.22	MGTFSVRHLDLFYGDFQALKNISIQLPERQITALIGPSGCGKSTFLKTLNRMNDLVPSCHIEGQVLLDEQDIYSSKFNLNQLRKRVGMVFQQPNPFAMSIYDNVAYGPRTHGIRDKKQLDALVEKSLKGAAIWEEVKDDLKKSAMSLSGGQQQRLCIARALAVEPDILLMDEPTSALDPISTLKIEDLIQQLKKDYTIIIVTHNMQQASRISDKTAFFLTGEICEFGDTVDVFTNPKDQRTEDYISGRFG
Complex: AGS_B_6(3C4J) / Model_24(3C4J/B) = [5.3]	Download	871.65	12.41	MGTFSVRHLDLFYGDFQALKNISIQLPERQITALIGPSGCGKSTFLKTLNRMNDLVPSCHIEGQVLLDEQDIYSSKFNLNQLRKRVGMVFQQPNPFAMSIYDNVAYGPRTHGIRDKKQLDALVEKSLKGAAIWEEVKDDLKKSAMSLSGGQQQRLCIARALAVEPDILLMDEPTSALDPISTLKIEDLIQQLKKDYTIIIVTHNMQQASRISDKTAFFLTGEICEFGDTVDVFTNPKDQRTEDYISGRFG
Complex: ADP_A_3(3TIF) / Model_112(3TIF/A) = [4.2]	Download	691.87	5.73	MGTFSVRHLDLFYGDFQALKNISIQLPERQITALIGPSGCGKSTFLKTLNRMNDLVPSCHIEGQVLLDEQDIYSSKFNLNQLRKRVGMVFQQPNPFAMSIYDNVAYGPRTHGIRDKKQLDALVEKSLKGAAIWEEVKDDLKKSAMSLSGGQQQRLCIARALAVEPDILLMDEPTSALDPISTLKIEDLIQQLKKDYTIIIVTHNMQQASRISDKTAFFLTGEICEFGDTVDVFTNPKDQRTEDYISGRFG
Complex: ACP_A_4(4AYT) / Model_68(4AYT/A) = [3.9]	Download	1008.84	9.08	MGTFSVRHLDLFYGDFQALKNISIQLPERQITALIGPSGCGKSTFLKTLNRMNDLVPSCHIEGQVLLDEQDIYSSKFNLNQLRKRVGMVFQQPNPFAMSIYDNVAYGPRTHGIRDKKQLDALVEKSLKGAAIWEEVKDDLKKSAMSLSGGQQQRLCIARALAVEPDILLMDEPTSALDPISTLKIEDLIQQLKKDYTIIIVTHNMQQASRISDKTAFFLTGEICEFGDTVDVFTNPKDQRTEDYISGRFG
Consensus [pKd Mean = 5.34]	-	926 (s=156)	9 (s=5)	MGTFSVRHLDLFYGDFQALKNISIQLPERQITALIGPSGCGKSTFLKTLNRMNDLVPSCHIEGQVLLDEQDIYSSKFNLNQLRKRVGMVFQQPNPFAMSIYDNVAYGPRTHGIRDKKQLDALVEKSLKGAAIWEEVKDDLKKSAMSLSGGQQQRLCIARALAVEPDILLMDEPTSALDPISTLKIEDLIQQLKKDYTIIIVTHNMQQASRISDKTAFFLTGEICEFGDTVDVFTNPKDQRTEDYISGRFG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	11	CD2	26	5	12[C], 7[N], 2[P], 5[O],
LEU	11	CG	13	5	2[O], 7[C], 4[N],
LEU	11	CD1	4	5	2[C], 2[N],
TYR	13	CG	57	5	15[N], 30[C], 12[O],
TYR	13	CD1	66	5	18[O], 3[P], 15[N], 30[C],
TYR	13	CE1	69	5	15[N], 30[C], 21[O], 3[P],
TYR	13	CZ	67	5	15[N], 30[C], 19[O], 3[P],
TYR	13	CD2	55	5	29[C], 15[N], 11[O],
TYR	13	CE2	62	5	14[O], 3[P], 15[N], 30[C],
PHE	16	CG	38	5	10[O], 22[C], 6[N],
PHE	16	CZ	40	5	5[N], 21[C], 13[O], 1[P],
PHE	16	CD1	31	5	5[N], 17[C], 9[O],
PHE	16	CE1	30	5	16[C], 4[N], 10[O],
PHE	16	CD2	50	5	10[N], 26[C], 13[O], 1[P],
PHE	16	CE2	54	5	2[P], 18[O], 26[C], 8[N],
LEU	19	CD2	22	5	4[C], 14[O], 4[P],
LEU	19	CG	18	5	4[P], 10[O], 4[C],
LEU	19	CD1	4	5	4[O],
LEU	34	CD2	2	5	2[O],
PRO	37	CG	6	5	6[O],
PRO	37	CD	7	5	7[O],
SER	38	OG	62	5	12[P], 39[O], 9[C], 1[S], 1[N],
CYS	40	SG	57	5	38[O], 14[P], 1[N], 4[C],
LYS	42	CE	56	5	14[P], 39[O], 1[S], 1[C], 1[N],
LYS	42	CD	48	5	1[S], 1[C], 1[N], 14[P], 31[O],
LYS	42	CG	59	5	1[N], 1[S], 3[C], 40[O], 14[P],
LYS	42	NZ	60	5	1[N], 1[S], 4[C], 41[O], 13[P],
SER	43	OG	71	5	14[P], 44[O], 1[S], 10[C], 2[N],
THR	44	OG1	130	5	49[O], 10[P], 22[N], 49[C],
THR	44	CG2	76	5	5[P], 27[O], 31[C], 13[N],
PHE	45	CD1	4	5	4[O],
PHE	45	CE1	2	5	2[O],
PHE	45	CG	1	5	1[O],
LEU	46	CG	2	5	2[O],
LEU	46	CD1	2	5	2[O],
LYS	47	CD	48	5	5[P], 17[O], 14[C], 12[N],
LYS	47	CE	56	5	13[N], 17[C], 21[O], 5[P],
LYS	47	CG	24	5	3[C], 6[N], 5[P], 10[O],
LYS	47	NZ	76	5	5[P], 25[O], 26[C], 20[N],
ASN	53	OD1	9	5	4[C], 5[N],
ASN	53	ND2	38	5	17[C], 19[N], 2[O],
ASN	53	CG	19	5	9[N], 10[C],
GLN	91	NE2	26	5	1[C], 1[S], 17[O], 7[P],
GLN	91	CG	14	5	1[S], 1[C], 9[O], 3[P],
GLN	91	CD	24	5	1[C], 1[S], 5[P], 17[O],
GLN	91	OE1	30	5	1[C], 1[S], 20[O], 8[P],
ASP	171	OD1	49	5	1[C], 1[S], 1[N], 13[P], 33[O],
ASP	171	OD2	48	5	31[O], 14[P], 1[N], 1[C], 1[S],
ASP	171	CG	36	5	10[P], 23[O], 1[C], 1[S], 1[N],
GLU	172	OE1	22	5	5[P], 15[O], 1[S], 1[N],
GLU	172	CG	17	5	1[S], 5[P], 11[O],
GLU	172	CD	27	5	18[O], 7[P], 1[N], 1[S],
GLU	172	OE2	31	5	7[P], 22[O], 1[S], 1[N],
SER	175	OG	6	5	4[O], 1[P], 1[S],
VAL	201	CG1	34	5	1[S], 1[C], 1[N], 9[P], 22[O],
VAL	201	CG2	19	5	1[S], 13[O], 5[P],
HIS	203	CG	6	5	5[O], 1[S],
HIS	203	ND1	12	5	1[S], 8[O], 3[P],
HIS	203	NE2	32	5	1[C], 1[S], 22[O], 8[P],
HIS	203	CD2	18	5	1[S], 5[P], 12[O],
HIS	203	CE1	25	5	1[S], 1[C], 17[O], 6[P],
PHE	218	CE2	6	5	1[C], 3[O], 2[P],
PHE	218	CE1	1	5	1[O],
PHE	218	CZ	3	5	1[C], 2[O],
PHE	218	CD1	5	5	1[P], 4[O],
PHE	218	CD2	5	5	1[P], 4[O],
PHE	218	CG	5	5	5[O],
TYR	244	CZ	1	5	1[O],
TYR	244	CE1	2	5	2[O],
ARG	248	CZ	3	5	1[P], 2[O],
ARG	248	NE	1	5	1[O],
Total = 71


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