Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: RES_A_3(4P6C) / Model_13(4P6C/A) = [4.8]	Download	533.20	-6.60	MPLSRVEELVADIRAGKMVILMDDEDRENEGDLVIAATHVRPEDINFMITHARGLVCLTLSRERCKQLNLPLMVDQNGAQHGTNFTLSIEAAEGITTGISAAERAHTIQAAVAAHAKPTDIVQPGHIFPLMAQPGGVLHRAGHTEAGCDLARLAGLEPASVICEIIKEDGTMARRADLEIFAEKHGLKIGTIADLIHYRMTNEQTVERLDQRTIQTEYGSFELYLYREIGNPDIHLALVKGEPKEGVTTVRVHGFSPVRDLLKLNKADGEPAWNLDRALQTIAASDRGVLVWIGQDHLQDLGPALDDLTKPKPVKSNAALSHQYQTIGVGAQILRDLGVEKMKLLSSPLRFNALSGFNLEVVEYVTADQITTK
Complex: 5RP_A_3(4P77) / Model_16(4P77/A) = [4.7]	Download	379.41	-3.06	MPLSRVEELVADIRAGKMVILMDDEDRENEGDLVIAATHVRPEDINFMITHARGLVCLTLSRERCKQLNLPLMVDQNGAQHGTNFTLSIEAAEGITTGISAAERAHTIQAAVAAHAKPTDIVQPGHIFPLMAQPGGVLHRAGHTEAGCDLARLAGLEPASVICEIIKEDGTMARRADLEIFAEKHGLKIGTIADLIHYRMTNEQTVERLDQRTIQTEYGSFELYLYREIGNPDIHLALVKGEPKEGVTTVRVHGFSPVRDLLKLNKADGEPAWNLDRALQTIAASDRGVLVWIGQDHLQDLGPALDDLTKPKPVKSNAALSHQYQTIGVGAQILRDLGVEKMKLLSSPLRFNALSGFNLEVVEYVTADQITTK
Complex: 5SP_A_3(3LQU) / Model_5(3LQU/A) = [3.5]	Download	372.41	-4.22	MPLSRVEELVADIRAGKMVILMDDEDRENEGDLVIAATHVRPEDINFMITHARGLVCLTLSRERCKQLNLPLMVDQNGAQHGTNFTLSIEAAEGITTGISAAERAHTIQAAVAAHAKPTDIVQPGHIFPLMAQPGGVLHRAGHTEAGCDLARLAGLEPASVICEIIKEDGTMARRADLEIFAEKHGLKIGTIADLIHYRMTNEQTVERLDQRTIQTEYGSFELYLYREIGNPDIHLALVKGEPKEGVTTVRVHGFSPVRDLLKLNKADGEPAWNLDRALQTIAASDRGVLVWIGQDHLQDLGPALDDLTKPKPVKSNAALSHQYQTIGVGAQILRDLGVEKMKLLSSPLRFNALSGFNLEVVEYVTADQITTK
Consensus [pKd Mean = 4.33]	-	428 (s=74)	-4 (s=1)	MPLSRVEELVADIRAGKMVILMDDEDRENEGDLVIAATHVRPEDINFMITHARGLVCLTLSRERCKQLNLPLMVDQNGAQHGTNFTLSIEAAEGITTGISAAERAHTIQAAVAAHAKPTDIVQPGHIFPLMAQPGGVLHRAGHTEAGCDLARLAGLEPASVICEIIKEDGTMARRADLEIFAEKHGLKIGTIADLIHYRMTNEQTVERLDQRTIQTEYGSFELYLYREIGNPDIHLALVKGEPKEGVTTVRVHGFSPVRDLLKLNKADGEPAWNLDRALQTIAASDRGVLVWIGQDHLQDLGPALDDLTKPKPVKSNAALSHQYQTIGVGAQILRDLGVEKMKLLSSPLRFNALSGFNLEVVEYVTADQITTK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	21	O	7	3	5[O], 2[C],
LEU	21	CG	2	3	2[O],
LEU	21	CD2	3	3	3[O],
MET	22	C	2	3	2[O],
ASP	23	CB	15	3	3[P], 2[C], 10[O],
ASP	23	N	3	3	3[O],
ASP	23	OD2	25	3	6[C], 16[O], 3[P],
ASP	23	C	2	3	2[O],
ASP	23	CG	21	3	4[C], 14[O], 3[P],
ASP	23	OD1	15	3	2[C], 11[O], 2[P],
ASP	23	CA	4	3	3[O], 1[P],
ASP	24	N	2	3	2[O],
ARG	27	NE	18	3	3[P], 3[C], 12[O],
ARG	27	CZ	29	3	3[P], 9[C], 17[O],
ARG	27	CG	9	3	6[O], 3[P],
ARG	27	CB	3	3	3[O],
ARG	27	CD	14	3	3[P], 11[O],
GLU	28	CA	17	3	3[C], 11[O], 3[P],
GLU	28	N	10	3	8[O], 2[P],
GLU	28	CD	39	3	14[C], 1[N], 21[O], 3[P],
GLU	28	CG	35	3	19[O], 13[C], 3[P],
GLU	28	O	2	3	2[O],
GLU	28	CB	30	3	10[C], 17[O], 3[P],
GLU	28	OE1	42	3	1[N], 14[C], 24[O], 3[P],
GLU	28	C	4	3	4[O],
GLU	28	OE2	40	3	3[P], 1[N], 14[C], 22[O],
GLU	30	CD	24	3	11[O], 13[C],
GLU	30	O	11	3	7[O], 4[C],
GLU	30	OE1	39	3	3[P], 1[N], 21[O], 14[C],
GLU	30	N	4	3	4[O],
GLU	30	OE2	17	3	7[O], 10[C],
GLU	30	CA	6	3	4[O], 2[C],
GLU	30	C	8	3	3[C], 5[O],
GLU	30	CB	16	3	9[O], 7[C],
GLU	30	CG	12	3	7[C], 5[O],
GLY	31	CA	2	3	2[O],
GLY	31	C	6	3	3[O], 3[C],
GLY	31	O	4	3	1[C], 3[O],
GLY	31	N	2	3	2[O],
ASP	32	OD2	42	3	3[P], 1[N], 14[C], 24[O],
ASP	32	CA	9	3	3[O], 6[C],
ASP	32	C	1	3	1[O],
ASP	32	OD1	36	3	18[O], 1[N], 14[C], 3[P],
ASP	32	CG	38	3	1[N], 14[C], 20[O], 3[P],
ASP	32	CB	23	3	11[O], 11[C], 1[P],
ASP	32	N	8	3	3[O], 5[C],
ARG	53	CB	14	3	6[O], 1[N], 7[C],
ARG	53	NE	9	3	1[N], 4[C], 4[O],
ARG	53	CZ	5	3	3[O], 1[N], 1[C],
ARG	53	CD	9	3	4[O], 1[N], 4[C],
ARG	53	CA	2	3	1[O], 1[C],
ARG	53	C	2	3	1[C], 1[O],
ARG	53	O	1	3	1[O],
ARG	53	N	2	3	1[O], 1[C],
ARG	53	CG	13	3	1[N], 6[C], 6[O],
GLY	54	CA	1	3	1[O],
GLY	54	N	2	3	1[C], 1[O],
GLY	54	O	1	3	1[O],
GLY	54	C	2	3	2[O],
LEU	55	CD2	6	3	2[C], 1[N], 3[O],
LEU	55	CA	10	3	5[C], 1[N], 4[O],
LEU	55	CG	11	3	1[N], 5[C], 5[O],
LEU	55	CD1	15	3	1[N], 7[C], 7[O],
LEU	55	CB	16	3	7[O], 1[N], 8[C],
LEU	55	N	6	3	1[N], 2[C], 3[O],
LEU	55	C	13	3	6[O], 1[N], 6[C],
LEU	55	O	24	3	11[C], 1[N], 12[O],
VAL	56	C	9	3	5[O], 1[N], 3[C],
VAL	56	N	8	3	3[C], 1[N], 4[O],
VAL	56	O	6	3	2[C], 1[N], 3[O],
VAL	56	CG1	1	3	1[O],
VAL	56	CB	1	3	1[O],
VAL	56	CA	8	3	1[N], 4[O], 3[C],
VAL	56	CG2	1	3	1[O],
CYS	57	O	6	3	1[N], 2[C], 3[O],
CYS	57	C	9	3	3[C], 1[N], 5[O],
CYS	57	CA	14	3	8[C], 1[N], 5[O],
CYS	57	N	14	3	8[C], 1[N], 5[O],
CYS	57	CB	28	3	1[N], 13[O], 14[C],
CYS	57	SG	30	3	1[N], 14[C], 15[O],
LEU	58	N	5	3	3[O], 1[C], 1[N],
LEU	58	O	1	3	1[O],
LEU	58	C	1	3	1[O],
THR	59	CA	1	3	1[O],
THR	59	CB	3	3	3[O],
THR	59	OG1	16	3	3[P], 6[C], 7[O],
THR	59	N	1	3	1[O],
THR	59	CG2	3	3	3[O],
GLN	80	O	1	3	1[O],
GLN	80	C	2	3	2[O],
HIS	81	C	17	3	1[C], 13[O], 3[P],
HIS	81	ND1	16	3	3[P], 11[O], 2[C],
HIS	81	CA	17	3	1[C], 13[O], 3[P],
HIS	81	CE1	12	3	3[P], 1[C], 8[O],
HIS	81	CG	23	3	16[O], 4[C], 3[P],
HIS	81	CB	30	3	10[C], 17[O], 3[P],
HIS	81	NE2	17	3	10[O], 4[C], 3[P],
HIS	81	CD2	30	3	18[O], 9[C], 3[P],
HIS	81	N	6	3	1[P], 5[O],
HIS	81	O	17	3	3[P], 1[C], 13[O],
GLY	82	CA	4	3	4[O],
GLY	82	C	14	3	10[O], 1[C], 3[P],
GLY	82	O	12	3	1[C], 8[O], 3[P],
GLY	82	N	7	3	4[O], 3[P],
THR	83	OG1	42	3	3[P], 1[N], 24[O], 14[C],
THR	83	N	25	3	17[O], 5[C], 3[P],
THR	83	CB	42	3	24[O], 1[N], 14[C], 3[P],
THR	83	CG2	42	3	1[N], 14[C], 24[O], 3[P],
THR	83	O	22	3	2[P], 14[O], 1[N], 5[C],
THR	83	C	28	3	3[P], 8[C], 1[N], 16[O],
THR	83	CA	38	3	13[C], 1[N], 21[O], 3[P],
ASN	84	OD1	1	3	1[O],
ASN	84	CB	5	3	1[P], 4[O],
ASN	84	O	3	3	3[O],
ASN	84	CA	10	3	1[P], 9[O],
ASN	84	N	26	3	15[O], 1[N], 7[C], 3[P],
ASN	84	C	3	3	3[O],
ASN	84	CG	5	3	4[O], 1[P],
ASN	84	ND2	8	3	7[O], 1[P],
PHE	85	CA	7	3	1[N], 4[O], 2[C],
PHE	85	CG	17	3	8[C], 1[N], 8[O],
PHE	85	CD2	22	3	10[O], 1[N], 11[C],
PHE	85	CD1	20	3	11[C], 1[N], 8[O],
PHE	85	N	9	3	1[N], 3[C], 5[O],
PHE	85	CE1	26	3	12[O], 1[N], 13[C],
PHE	85	CB	9	3	1[N], 2[C], 6[O],
PHE	85	CE2	32	3	14[C], 1[N], 16[O], 1[P],
PHE	85	CZ	32	3	1[N], 14[C], 17[O],
PHE	128	CD1	4	3	3[O], 1[N],
PHE	128	CG	7	3	1[N], 4[O], 2[C],
PHE	128	O	10	3	5[O], 1[N], 4[C],
PHE	128	CE2	3	3	3[O],
PHE	128	CB	10	3	5[O], 1[N], 4[C],
PHE	128	CD2	7	3	2[C], 1[N], 4[O],
PHE	128	CZ	2	3	2[O],
PHE	128	CA	6	3	1[C], 1[N], 4[O],
PHE	128	N	1	3	1[O],
PHE	128	CE1	2	3	2[O],
PHE	128	C	7	3	1[C], 5[O], 1[N],
PRO	129	O	4	3	1[N], 3[O],
PRO	129	C	2	3	2[O],
LEU	130	CG	38	3	14[C], 1[N], 20[O], 3[P],
LEU	130	CA	9	3	1[N], 6[O], 2[C],
LEU	130	CD1	42	3	3[P], 14[C], 1[N], 24[O],
LEU	130	CD2	38	3	1[N], 14[C], 20[O], 3[P],
LEU	130	CB	31	3	14[O], 1[N], 13[C], 3[P],
LEU	130	C	2	3	2[O],
LEU	130	N	2	3	2[O],
MET	131	O	3	3	3[O],
MET	131	C	2	3	2[O],
ALA	132	N	2	3	2[O],
ALA	132	CA	3	3	3[O],
ALA	132	CB	1	3	1[O],
GLN	133	N	1	3	1[O],
ARG	140	CG	12	3	3[P], 9[O],
ARG	140	CA	1	3	1[O],
ARG	140	CB	7	3	5[O], 2[P],
ARG	140	NE	16	3	1[C], 12[O], 3[P],
ARG	140	C	6	3	5[O], 1[P],
ARG	140	CZ	25	3	15[O], 7[C], 3[P],
ARG	140	CD	14	3	11[O], 3[P],
ARG	140	O	8	3	2[P], 6[O],
ALA	141	N	9	3	7[O], 2[P],
ALA	141	CB	2	3	2[O],
ALA	141	CA	9	3	2[P], 7[O],
ALA	141	C	14	3	3[P], 11[O],
ALA	141	O	14	3	11[O], 3[P],
GLY	142	N	17	3	3[P], 2[C], 12[O],
GLY	142	C	25	3	7[C], 15[O], 3[P],
GLY	142	O	19	3	13[O], 3[C], 3[P],
GLY	142	CA	23	3	13[O], 7[C], 3[P],
HIS	143	CD2	29	3	3[P], 17[O], 9[C],
HIS	143	ND1	39	3	3[P], 1[N], 14[C], 21[O],
HIS	143	N	30	3	3[P], 18[O], 9[C],
HIS	143	CG	37	3	14[C], 20[O], 3[P],
HIS	143	CB	39	3	14[C], 1[N], 21[O], 3[P],
HIS	143	C	29	3	16[O], 10[C], 3[P],
HIS	143	NE2	28	3	16[O], 9[C], 3[P],
HIS	143	O	24	3	14[O], 7[C], 3[P],
HIS	143	CA	31	3	18[O], 10[C], 3[P],
HIS	143	CE1	34	3	3[P], 19[O], 12[C],
THR	144	C	21	3	3[P], 14[O], 4[C],
THR	144	CA	29	3	16[O], 10[C], 3[P],
THR	144	CB	33	3	1[N], 16[O], 13[C], 3[P],
THR	144	OG1	42	3	24[O], 1[N], 14[C], 3[P],
THR	144	CG2	24	3	3[P], 15[O], 6[C],
THR	144	N	35	3	3[P], 19[O], 13[C],
THR	144	O	15	3	3[P], 2[C], 10[O],
GLU	145	CG	7	3	3[P], 4[O],
GLU	145	OE2	14	3	11[O], 3[P],
GLU	145	CB	9	3	3[P], 6[O],
GLU	145	OE1	18	3	3[P], 12[O], 3[C],
GLU	145	C	4	3	4[O],
GLU	145	CD	15	3	3[P], 12[O],
GLU	145	CA	9	3	3[P], 6[O],
GLU	145	N	18	3	3[P], 12[O], 3[C],
ALA	146	CB	6	3	1[P], 5[O],
ALA	146	N	9	3	3[P], 6[O],
ALA	146	CA	2	3	2[O],
GLY	147	N	2	3	2[O],
ILE	162	N	4	3	2[O], 2[C],
ILE	162	CA	16	3	1[N], 5[O], 10[C],
ILE	162	CG1	39	3	3[P], 1[N], 14[C], 21[O],
ILE	162	O	22	3	13[C], 1[N], 8[O],
ILE	162	C	23	3	13[C], 1[N], 9[O],
ILE	162	CD1	42	3	1[N], 14[C], 24[O], 3[P],
ILE	162	CG2	18	3	10[C], 8[O],
ILE	162	CB	31	3	1[N], 14[C], 14[O], 2[P],
CYS	163	O	12	3	4[O], 8[C],
CYS	163	N	23	3	9[O], 1[N], 13[C],
CYS	163	C	23	3	13[C], 1[N], 9[O],
CYS	163	CA	22	3	13[C], 1[N], 8[O],
CYS	163	SG	8	3	1[N], 3[C], 4[O],
CYS	163	CB	10	3	5[C], 1[N], 4[O],
GLU	164	CG	35	3	2[P], 1[N], 14[C], 18[O],
GLU	164	OE1	30	3	1[N], 15[O], 14[C],
GLU	164	CD	30	3	1[N], 15[O], 14[C],
GLU	164	O	4	3	1[C], 3[O],
GLU	164	C	7	3	4[O], 3[C],
GLU	164	CA	22	3	1[N], 13[C], 8[O],
GLU	164	OE2	36	3	1[N], 14[C], 18[O], 3[P],
GLU	164	N	25	3	13[C], 1[N], 11[O],
GLU	164	CB	27	3	1[N], 14[C], 12[O],
ILE	165	N	1	3	1[O],
MET	172	CE	4	3	3[O], 1[C],
ILE	192	CB	1	3	1[O],
ILE	192	CG2	1	3	1[O],
ILE	192	CD1	15	3	3[P], 10[O], 2[C],
ILE	192	CG1	6	3	5[O], 1[P],
Total = 229


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