Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: NDP_A_3(1N7H) / Model_9(1N7H/A) = [12.2]	Download	1354.05	18.18	MKKALITGITGQDGSYLAEFLLEKGYEVHGITRRASISNTAHIDHLMGKITLHDGDLSDSSSLIRIISIVQPDEIYNLAAQSHVQVSFDVPEYSGDVDALGVLRILEACRILGLTKKTKVYQASTSELYGKVEEVPQRETTPFHPYSPYAVAKQYGFWITKEYREAYGMFAVNGILFNHESERRGENFVTRKITLAAGRIAEGLQDHLELGNMDSLRDWGYAKDYVECMWMILQHETPEDFVIATGEQHTVRDFTEKAFAANGITIRWEGTGIDEKGYDVETGKMLVCVNPQWFRPTDVDNLWGDPTKAKTVLGWNPQKTSYEELVSIMAKHDRELAKREAALKKASDLIE
Complex: NAP_A_3(5UZH) / Model_71(5UZH/A) = [11.9]	Download	1562.98	19.29	MKKALITGITGQDGSYLAEFLLEKGYEVHGITRRASISNTAHIDHLMGKITLHDGDLSDSSSLIRIISIVQPDEIYNLAAQSHVQVSFDVPEYSGDVDALGVLRILEACRILGLTKKTKVYQASTSELYGKVEEVPQRETTPFHPYSPYAVAKQYGFWITKEYREAYGMFAVNGILFNHESERRGENFVTRKITLAAGRIAEGLQDHLELGNMDSLRDWGYAKDYVECMWMILQHETPEDFVIATGEQHTVRDFTEKAFAANGITIRWEGTGIDEKGYDVETGKMLVCVNPQWFRPTDVDNLWGDPTKAKTVLGWNPQKTSYEELVSIMAKHDRELAKREAALKKASDLIE
Complex: GDP_A_4(1N7H) / Model_9(1N7H/A) = [9.1]	Download	874.48	24.07	MKKALITGITGQDGSYLAEFLLEKGYEVHGITRRASISNTAHIDHLMGKITLHDGDLSDSSSLIRIISIVQPDEIYNLAAQSHVQVSFDVPEYSGDVDALGVLRILEACRILGLTKKTKVYQASTSELYGKVEEVPQRETTPFHPYSPYAVAKQYGFWITKEYREAYGMFAVNGILFNHESERRGENFVTRKITLAAGRIAEGLQDHLELGNMDSLRDWGYAKDYVECMWMILQHETPEDFVIATGEQHTVRDFTEKAFAANGITIRWEGTGIDEKGYDVETGKMLVCVNPQWFRPTDVDNLWGDPTKAKTVLGWNPQKTSYEELVSIMAKHDRELAKREAALKKASDLIE
Complex: GDP_A_2(5UZH) / Model_2(5UZH/A) = [9.0]	Download	744.53	24.07	MKKALITGITGQDGSYLAEFLLEKGYEVHGITRRASISNTAHIDHLMGKITLHDGDLSDSSSLIRIISIVQPDEIYNLAAQSHVQVSFDVPEYSGDVDALGVLRILEACRILGLTKKTKVYQASTSELYGKVEEVPQRETTPFHPYSPYAVAKQYGFWITKEYREAYGMFAVNGILFNHESERRGENFVTRKITLAAGRIAEGLQDHLELGNMDSLRDWGYAKDYVECMWMILQHETPEDFVIATGEQHTVRDFTEKAFAANGITIRWEGTGIDEKGYDVETGKMLVCVNPQWFRPTDVDNLWGDPTKAKTVLGWNPQKTSYEELVSIMAKHDRELAKREAALKKASDLIE
Consensus [pKd Mean = 10.55]	-	1134 (s=335)	21 (s=2)	MKKALITGITGQDGSYLAEFLLEKGYEVHGITRRASISNTAHIDHLMGKITLHDGDLSDSSSLIRIISIVQPDEIYNLAAQSHVQVSFDVPEYSGDVDALGVLRILEACRILGLTKKTKVYQASTSELYGKVEEVPQRETTPFHPYSPYAVAKQYGFWITKEYREAYGMFAVNGILFNHESERRGENFVTRKITLAAGRIAEGLQDHLELGNMDSLRDWGYAKDYVECMWMILQHETPEDFVIATGEQHTVRDFTEKAFAANGITIRWEGTGIDEKGYDVETGKMLVCVNPQWFRPTDVDNLWGDPTKAKTVLGWNPQKTSYEELVSIMAKHDRELAKREAALKKASDLIE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	6	CG2	2	4	2[O],
THR	7	CG2	8	4	4[N], 4[C],
THR	7	OG1	30	4	6[O], 6[N], 18[C],
ILE	9	CG2	12	4	7[C], 5[O],
ILE	9	CG1	2	4	2[O],
THR	10	CG2	24	4	12[O], 2[N], 2[P], 8[C],
THR	10	OG1	45	4	18[C], 4[P], 18[O], 5[N],
GLN	12	CD	29	4	15[O], 2[N], 4[P], 8[C],
GLN	12	CG	28	4	6[C], 4[P], 16[O], 2[N],
GLN	12	OE1	22	4	4[P], 12[O], 2[N], 4[C],
GLN	12	NE2	42	4	4[P], 18[O], 4[N], 16[C],
ASP	13	OD1	48	4	4[P], 18[O], 4[N], 22[C],
ASP	13	CG	51	4	23[C], 4[P], 20[O], 4[N],
ASP	13	OD2	48	4	22[C], 4[P], 18[O], 4[N],
SER	15	OG	4	4	4[O],
TYR	16	CD2	1	4	1[O],
TYR	16	CD1	1	4	1[O],
ILE	31	CG2	13	4	8[C], 5[N],
ILE	31	CD1	6	4	4[N], 2[C],
ILE	31	CG1	4	4	2[C], 2[N],
THR	32	CG2	17	4	4[C], 2[P], 9[O], 2[N],
THR	32	OG1	7	4	1[P], 5[O], 1[N],
ARG	33	CZ	44	4	2[P], 12[O], 10[N], 20[C],
ARG	33	CG	42	4	2[P], 12[O], 10[N], 18[C],
ARG	33	CD	42	4	18[C], 2[P], 12[O], 10[N],
ARG	33	NE	44	4	20[C], 2[P], 10[N], 12[O],
ASN	39	CG	14	4	2[C], 10[O], 2[P],
ASN	39	OD1	9	4	7[O], 2[P],
ASN	39	ND2	18	4	6[C], 10[O], 2[P],
THR	40	CG2	2	4	2[O],
HIS	42	CG	4	4	4[O],
HIS	42	ND1	2	4	2[O],
HIS	42	CE1	2	4	2[O],
HIS	42	NE2	10	4	8[O], 2[P],
HIS	42	CD2	15	4	3[P], 10[O], 2[C],
ILE	43	CD1	1	4	1[O],
ASP	54	OD1	1	4	1[C],
ASP	56	OD1	20	4	10[N], 10[C],
ASP	56	OD2	25	4	10[N], 3[O], 12[C],
ASP	56	CG	20	4	10[C], 10[N],
LEU	57	CD1	24	4	12[C], 10[N], 2[O],
LEU	57	CG	24	4	2[O], 10[N], 12[C],
LEU	57	CD2	26	4	12[C], 10[N], 4[O],
SER	58	OG	10	4	6[C], 4[N],
SER	62	OG	2	4	1[N], 1[C],
LEU	63	CG	4	4	2[N], 2[C],
LEU	63	CD1	4	4	2[N], 2[C],
LEU	63	CD2	7	4	3[C], 4[N],
ASN	77	CG	5	4	2[O], 3[C],
ASN	77	ND2	4	4	2[O], 2[C],
ASN	77	OD1	15	4	4[O], 4[N], 7[C],
LEU	78	CD1	27	4	13[O], 2[P], 12[C],
LEU	78	CD2	27	4	13[C], 2[N], 10[O], 2[P],
LEU	78	CG	31	4	2[P], 15[O], 14[C],
GLN	81	CG	11	4	4[C], 5[N], 2[O],
GLN	81	OE1	11	4	4[C], 4[O], 2[N], 1[P],
GLN	81	CD	6	4	2[C], 2[O], 2[N],
SER	82	OG	68	4	4[P], 4[N], 28[O], 32[C],
HIS	83	ND1	24	4	2[C], 6[N], 12[O], 4[P],
HIS	83	CE1	38	4	13[C], 4[P], 15[O], 6[N],
HIS	83	NE2	35	4	6[N], 14[O], 4[P], 11[C],
HIS	83	CD2	26	4	2[C], 6[N], 14[O], 4[P],
HIS	83	CG	26	4	2[C], 6[N], 14[O], 4[P],
VAL	84	CG1	27	4	7[C], 4[P], 16[O],
VAL	84	CG2	26	4	15[O], 4[P], 7[C],
GLN	85	CG	16	4	6[C], 6[N], 4[O],
GLN	85	OE1	34	4	13[C], 9[O], 10[N], 2[P],
GLN	85	CD	22	4	10[C], 6[N], 6[O],
GLN	85	NE2	16	4	8[C], 2[O], 6[N],
TYR	93	CG	8	4	4[N], 4[C],
TYR	93	CE1	14	4	8[C], 6[N],
TYR	93	CZ	20	4	10[N], 10[C],
TYR	93	CE2	16	4	8[C], 8[N],
TYR	93	CD1	8	4	4[N], 4[C],
TYR	93	CD2	10	4	4[N], 6[C],
ASP	96	OD2	1	4	1[N],
ASP	96	CG	1	4	1[N],
VAL	97	CG1	31	4	10[N], 4[O], 17[C],
VAL	97	CG2	20	4	10[C], 10[N],
ASP	98	OD1	30	4	6[O], 7[N], 17[C],
ASP	98	OD2	11	4	4[O], 1[N], 6[C],
ASP	98	CG	14	4	8[C], 2[N], 4[O],
VAL	102	CG2	2	4	2[O],
ILE	105	CD1	3	4	2[N], 1[C],
TYR	121	CZ	8	4	2[O], 6[C],
TYR	121	CD1	2	4	1[O], 1[C],
TYR	121	CE2	6	4	4[C], 2[O],
TYR	121	CE1	7	4	1[N], 2[O], 4[C],
TYR	121	CD2	2	4	1[O], 1[C],
GLN	122	CD	4	4	2[O], 2[C],
GLN	122	OE1	2	4	2[O],
GLN	122	CG	2	4	2[O],
GLN	122	NE2	15	4	9[C], 6[O],
SER	124	OG	3	4	3[C],
THR	125	OG1	35	4	19[C], 4[N], 11[O], 1[P],
THR	125	CG2	28	4	18[C], 2[N], 8[O],
SER	126	OG	22	4	12[C], 6[O], 2[N], 2[P],
GLU	127	OE1	31	4	17[O], 4[P], 10[C],
GLU	127	CG	14	4	2[P], 8[O], 4[C],
GLU	127	OE2	30	4	16[O], 4[P], 10[C],
GLU	127	CD	23	4	6[C], 4[P], 13[O],
TYR	146	CG	1	4	1[O],
TYR	146	CE1	17	4	4[C], 11[O], 2[P],
TYR	146	CE2	10	4	8[O], 2[P],
TYR	146	CZ	17	4	5[C], 10[O], 2[P],
TYR	146	CD1	9	4	2[C], 1[P], 6[O],
TYR	146	CD2	1	4	1[O],
SER	147	OG	4	4	4[O],
TYR	149	CE1	32	4	18[C], 12[O], 2[N],
TYR	149	CG	10	4	3[C], 1[P], 5[O], 1[N],
TYR	149	CZ	40	4	21[C], 4[N], 13[O], 2[P],
TYR	149	CE2	34	4	18[C], 2[P], 12[O], 2[N],
TYR	149	CD1	18	4	10[C], 2[N], 6[O],
TYR	149	CD2	23	4	2[P], 8[O], 2[N], 11[C],
LYS	153	CE	30	4	20[C], 8[O], 2[N],
LYS	153	CG	21	4	6[O], 2[N], 13[C],
LYS	153	NZ	31	4	9[O], 2[N], 20[C],
LYS	153	CD	23	4	6[O], 2[N], 15[C],
ILE	175	CG2	2	4	2[C],
LEU	176	CG	22	4	14[C], 4[N], 4[O],
LEU	176	CD1	13	4	2[N], 2[O], 9[C],
LEU	176	CD2	28	4	6[O], 4[N], 18[C],
PHE	177	CG	4	4	4[C],
PHE	177	CD1	4	4	4[C],
ASN	178	CG	40	4	18[C], 2[N], 16[O], 4[P],
ASN	178	OD1	36	4	2[N], 14[O], 4[P], 16[C],
ASN	178	ND2	42	4	16[C], 20[O], 2[N], 4[P],
HIS	179	NE2	43	4	22[C], 15[O], 4[N], 2[P],
HIS	179	ND1	36	4	20[C], 10[O], 4[N], 2[P],
HIS	179	CD2	38	4	20[C], 4[N], 12[O], 2[P],
HIS	179	CE1	42	4	22[C], 4[N], 14[O], 2[P],
HIS	179	CG	33	4	17[C], 4[N], 10[O], 2[P],
GLU	180	OE2	30	4	8[C], 2[N], 16[O], 4[P],
GLU	180	CD	28	4	8[C], 4[P], 2[N], 14[O],
GLU	180	OE1	29	4	2[N], 15[O], 4[P], 8[C],
GLU	180	CG	9	4	2[C], 2[N], 5[O],
SER	181	OG	2	4	2[O],
ARG	184	CZ	55	4	4[N], 28[O], 8[P], 15[C],
ARG	184	NE	43	4	8[P], 25[O], 2[N], 8[C],
ARG	184	CD	32	4	6[P], 18[O], 2[N], 6[C],
ARG	184	CG	16	4	2[C], 2[N], 9[O], 3[P],
ASN	187	ND2	6	4	4[N], 1[O], 1[C],
ASN	187	OD1	11	4	4[C], 5[N], 2[O],
ASN	187	CG	10	4	2[O], 5[N], 3[C],
PHE	188	CE1	45	4	8[C], 4[N], 25[O], 8[P],
PHE	188	CE2	57	4	14[C], 8[P], 28[O], 7[N],
PHE	188	CZ	55	4	31[O], 6[N], 8[P], 10[C],
PHE	188	CD2	51	4	8[N], 24[O], 8[P], 11[C],
PHE	188	CD1	37	4	4[C], 4[N], 21[O], 8[P],
PHE	188	CG	47	4	7[C], 8[P], 24[O], 8[N],
VAL	189	CG1	56	4	20[C], 10[N], 22[O], 4[P],
VAL	189	CG2	48	4	16[O], 10[N], 2[P], 20[C],
THR	190	CG2	15	4	9[O], 2[P], 4[C],
THR	190	OG1	11	4	2[C], 2[P], 7[O],
LYS	192	CG	18	4	8[C], 2[O], 8[N],
LYS	192	CD	22	4	10[C], 10[N], 2[O],
LYS	192	CE	22	4	2[O], 10[N], 10[C],
LYS	192	NZ	22	4	10[C], 10[N], 2[O],
ILE	193	CD1	20	4	4[O], 8[N], 8[C],
ILE	193	CG1	15	4	8[C], 5[N], 2[O],
LEU	208	CG	3	4	2[O], 1[C],
LEU	208	CD2	1	4	1[O],
LEU	208	CD1	7	4	2[N], 2[O], 3[C],
LEU	210	CD1	22	4	11[C], 3[O], 8[N],
LEU	210	CD2	26	4	12[C], 10[N], 4[O],
LEU	210	CG	23	4	8[N], 3[O], 12[C],
ASN	212	OD1	20	4	10[C], 4[N], 6[O],
ASN	212	ND2	22	4	12[C], 4[N], 6[O],
ASN	212	CG	24	4	4[N], 6[O], 14[C],
MET	213	SD	10	4	3[N], 1[O], 6[C],
MET	213	CE	2	4	1[C], 1[N],
MET	213	CG	9	4	5[C], 4[N],
SER	215	OG	39	4	14[C], 4[P], 16[O], 5[N],
ARG	217	CD	31	4	10[C], 17[O], 4[P],
ARG	217	CZ	36	4	4[P], 20[O], 2[N], 10[C],
ARG	217	CG	35	4	20[O], 1[N], 4[P], 10[C],
ARG	217	NE	36	4	10[C], 4[P], 2[N], 20[O],
TRP	219	CZ3	6	4	4[C], 2[O],
TRP	219	NE1	28	4	7[C], 17[O], 4[P],
TRP	219	CE3	3	4	3[C],
TRP	219	CZ2	32	4	11[C], 4[P], 13[O], 4[N],
TRP	219	CD1	20	4	4[P], 10[O], 6[C],
TRP	219	CE2	21	4	4[P], 10[O], 7[C],
TRP	219	CD2	9	4	4[C], 5[O],
TRP	219	CG	7	4	5[O], 2[C],
TYR	225	CD2	14	4	10[C], 2[N], 2[O],
TYR	225	CE2	11	4	2[O], 1[N], 8[C],
TYR	225	CZ	2	4	2[O],
TYR	225	CG	6	4	2[O], 4[C],
VAL	226	CG1	3	4	1[C], 2[O],
MET	229	CE	35	4	21[C], 2[P], 8[O], 4[N],
MET	229	SD	7	4	4[C], 3[O],
MET	229	CG	1	4	1[O],
VAL	251	CG1	38	4	10[O], 8[N], 20[C],
VAL	251	CG2	41	4	20[C], 2[P], 11[O], 8[N],
THR	255	OG1	1	4	1[N],
VAL	289	CG1	2	4	2[N],
VAL	289	CG2	1	4	1[N],
TRP	293	CZ3	22	4	10[N], 3[O], 9[C],
TRP	293	CD2	22	4	2[O], 10[N], 10[C],
TRP	293	CE2	20	4	10[C], 8[N], 2[O],
TRP	293	CG	24	4	10[C], 4[O], 10[N],
TRP	293	CZ2	17	4	8[C], 2[O], 7[N],
TRP	293	NE1	17	4	6[N], 2[O], 9[C],
TRP	293	CD1	21	4	10[C], 2[O], 9[N],
TRP	293	CE3	24	4	10[N], 3[O], 11[C],
PHE	294	CZ	2	4	1[C], 1[N],
PHE	294	CG	6	4	2[N], 2[O], 2[C],
PHE	294	CD1	18	4	3[O], 4[N], 11[C],
PHE	294	CE1	12	4	6[C], 2[O], 4[N],
ARG	295	CZ	56	4	20[C], 4[P], 22[O], 10[N],
ARG	295	CG	38	4	7[N], 12[O], 4[P], 15[C],
ARG	295	NE	56	4	20[C], 22[O], 10[N], 4[P],
ARG	295	CD	51	4	4[P], 10[N], 17[O], 20[C],
ASP	298	OD1	14	4	8[C], 2[N], 4[O],
ASP	298	OD2	13	4	4[O], 2[N], 7[C],
ASP	298	CG	12	4	7[C], 4[O], 1[N],
VAL	299	CG1	12	4	4[C], 6[O], 2[P],
VAL	299	CG2	11	4	2[P], 7[O], 2[C],
ASP	300	OD2	1	4	1[O],
ASP	300	CG	2	4	2[O],
ASP	300	OD1	2	4	2[O],
LEU	302	CD2	2	4	2[O],
LEU	302	CD1	13	4	2[C], 2[P], 9[O],
LEU	302	CG	3	4	1[P], 2[O],
Total = 225


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