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: VGK_A_2(2WQO) / Model_5(2WQO/A) = [6.6]	Download	967.81	30.75	MATPVTDPPKIIGRELHLDRLIGSGGFGEVYLAVRTKLATNPKHNFTFPAECVVKVMRRGLCTEEDVAAMNREVATLSSMDHPYIVAYIGAWVEAARGKFFGCYCLAMKYCEGGDLHGFIAQCIKAHRLPPVDVAVRIMAQVFSALNYSHSRRLIHRDIKPGNVFLTLQKSGVPDKAMVGDYGLVRSLEATRQLVKTRVGTPTYISPEIAAGEAYSTKTDIFSAGTMFYELLSLHRPFWKRMMTDQQLFREVLHRDPMPQFRAYTSSVYGTALADVIEACLTKHEANRATAYDALVRLTSPITAYVLKYAIPVYPEKDALTTSPPRPPAASSAPDGHASAADADGDAATARQRLERLFLVRKGTAVGARLTRLLSHNAELLFQVRVLVACRSDNTDHLENGLAELLWAFPDAEVPFQEVIDLVMSDYRQLAE
Complex: WGZ_A_2(2XNM) / Model_15(2XNM/A) = [6.1]	Download	984.18	29.57	MATPVTDPPKIIGRELHLDRLIGSGGFGEVYLAVRTKLATNPKHNFTFPAECVVKVMRRGLCTEEDVAAMNREVATLSSMDHPYIVAYIGAWVEAARGKFFGCYCLAMKYCEGGDLHGFIAQCIKAHRLPPVDVAVRIMAQVFSALNYSHSRRLIHRDIKPGNVFLTLQKSGVPDKAMVGDYGLVRSLEATRQLVKTRVGTPTYISPEIAAGEAYSTKTDIFSAGTMFYELLSLHRPFWKRMMTDQQLFREVLHRDPMPQFRAYTSSVYGTALADVIEACLTKHEANRATAYDALVRLTSPITAYVLKYAIPVYPEKDALTTSPPRPPAASSAPDGHASAADADGDAATARQRLERLFLVRKGTAVGARLTRLLSHNAELLFQVRVLVACRSDNTDHLENGLAELLWAFPDAEVPFQEVIDLVMSDYRQLAE
Complex: XK3_A_2(2XK3) / Model_6(2XK3/A) = [6.0]	Download	827.76	25.95	MATPVTDPPKIIGRELHLDRLIGSGGFGEVYLAVRTKLATNPKHNFTFPAECVVKVMRRGLCTEEDVAAMNREVATLSSMDHPYIVAYIGAWVEAARGKFFGCYCLAMKYCEGGDLHGFIAQCIKAHRLPPVDVAVRIMAQVFSALNYSHSRRLIHRDIKPGNVFLTLQKSGVPDKAMVGDYGLVRSLEATRQLVKTRVGTPTYISPEIAAGEAYSTKTDIFSAGTMFYELLSLHRPFWKRMMTDQQLFREVLHRDPMPQFRAYTSSVYGTALADVIEACLTKHEANRATAYDALVRLTSPITAYVLKYAIPVYPEKDALTTSPPRPPAASSAPDGHASAADADGDAATARQRLERLFLVRKGTAVGARLTRLLSHNAELLFQVRVLVACRSDNTDHLENGLAELLWAFPDAEVPFQEVIDLVMSDYRQLAE
Complex: EQH_A_2(2XK6) / Model_8(2XK6/A) = [5.9]	Download	1128.73	27.16	MATPVTDPPKIIGRELHLDRLIGSGGFGEVYLAVRTKLATNPKHNFTFPAECVVKVMRRGLCTEEDVAAMNREVATLSSMDHPYIVAYIGAWVEAARGKFFGCYCLAMKYCEGGDLHGFIAQCIKAHRLPPVDVAVRIMAQVFSALNYSHSRRLIHRDIKPGNVFLTLQKSGVPDKAMVGDYGLVRSLEATRQLVKTRVGTPTYISPEIAAGEAYSTKTDIFSAGTMFYELLSLHRPFWKRMMTDQQLFREVLHRDPMPQFRAYTSSVYGTALADVIEACLTKHEANRATAYDALVRLTSPITAYVLKYAIPVYPEKDALTTSPPRPPAASSAPDGHASAADADGDAATARQRLERLFLVRKGTAVGARLTRLLSHNAELLFQVRVLVACRSDNTDHLENGLAELLWAFPDAEVPFQEVIDLVMSDYRQLAE
Complex: BX1_A_2(2XKF) / Model_13(2XKF/A) = [5.7]	Download	812.80	31.74	MATPVTDPPKIIGRELHLDRLIGSGGFGEVYLAVRTKLATNPKHNFTFPAECVVKVMRRGLCTEEDVAAMNREVATLSSMDHPYIVAYIGAWVEAARGKFFGCYCLAMKYCEGGDLHGFIAQCIKAHRLPPVDVAVRIMAQVFSALNYSHSRRLIHRDIKPGNVFLTLQKSGVPDKAMVGDYGLVRSLEATRQLVKTRVGTPTYISPEIAAGEAYSTKTDIFSAGTMFYELLSLHRPFWKRMMTDQQLFREVLHRDPMPQFRAYTSSVYGTALADVIEACLTKHEANRATAYDALVRLTSPITAYVLKYAIPVYPEKDALTTSPPRPPAASSAPDGHASAADADGDAATARQRLERLFLVRKGTAVGARLTRLLSHNAELLFQVRVLVACRSDNTDHLENGLAELLWAFPDAEVPFQEVIDLVMSDYRQLAE
Consensus [pKd Mean = 6.06]	-	944 (s=115)	29 (s=2)	MATPVTDPPKIIGRELHLDRLIGSGGFGEVYLAVRTKLATNPKHNFTFPAECVVKVMRRGLCTEEDVAAMNREVATLSSMDHPYIVAYIGAWVEAARGKFFGCYCLAMKYCEGGDLHGFIAQCIKAHRLPPVDVAVRIMAQVFSALNYSHSRRLIHRDIKPGNVFLTLQKSGVPDKAMVGDYGLVRSLEATRQLVKTRVGTPTYISPEIAAGEAYSTKTDIFSAGTMFYELLSLHRPFWKRMMTDQQLFREVLHRDPMPQFRAYTSSVYGTALADVIEACLTKHEANRATAYDALVRLTSPITAYVLKYAIPVYPEKDALTTSPPRPPAASSAPDGHASAADADGDAATARQRLERLFLVRKGTAVGARLTRLLSHNAELLFQVRVLVACRSDNTDHLENGLAELLWAFPDAEVPFQEVIDLVMSDYRQLAE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	53	CB	138	9	3[F], 3[S], 3[O], 27[N], 102[C],
VAL	53	N	66	9	24[N], 42[C],
VAL	53	CG2	162	9	3[F], 5[S], 12[O], 29[N], 113[C],
VAL	53	C	70	9	3[S], 21[N], 46[C],
VAL	53	CG1	147	9	3[F], 5[S], 3[O], 27[N], 109[C],
VAL	53	CA	87	9	3[S], 1[O], 27[N], 56[C],
VAL	53	O	47	9	2[S], 24[C], 21[N],
VAL	54	O	61	9	5[F], 4[O], 10[N], 42[C],
VAL	54	C	47	9	2[F], 1[O], 8[N], 36[C],
VAL	54	CA	23	9	9[N], 14[C],
VAL	54	N	53	9	33[C], 20[N],
LYS	55	CG	101	9	6[F], 3[S], 17[O], 10[N], 65[C],
LYS	55	O	1	9	1[O],
LYS	55	CD	127	9	8[F], 3[S], 17[O], 13[N], 86[C],
LYS	55	CA	60	9	4[F], 13[O], 4[N], 39[C],
LYS	55	C	5	9	2[O], 3[C],
LYS	55	CE	143	9	9[F], 3[S], 18[O], 15[N], 98[C],
LYS	55	NZ	154	9	9[F], 3[S], 19[O], 16[N], 107[C],
LYS	55	CB	79	9	1[S], 3[F], 13[O], 7[N], 55[C],
LYS	55	N	55	9	11[O], 36[C], 8[N],
VAL	56	N	1	9	1[O],
MET	57	SD	1	9	1[O],
LEU	77	CD1	13	9	8[O], 2[N], 3[C],
LEU	77	CG	10	9	7[O], 2[N], 1[C],
LEU	77	CB	2	9	2[O],
LEU	77	CD2	19	9	9[O], 3[N], 7[C],
ILE	85	C	2	9	2[O],
ILE	85	CG2	2	9	2[O],
VAL	86	CG1	128	9	3[S], 15[O], 29[N], 81[C],
VAL	86	CB	113	9	3[S], 13[O], 69[C], 28[N],
VAL	86	O	35	9	3[S], 8[O], 17[C], 7[N],
VAL	86	CG2	131	9	3[S], 16[O], 29[N], 83[C],
VAL	86	C	36	9	3[S], 7[O], 18[C], 8[N],
VAL	86	N	34	9	3[S], 8[O], 16[C], 7[N],
VAL	86	CA	69	9	3[S], 8[O], 12[N], 46[C],
ALA	87	N	21	9	3[S], 2[O], 10[C], 6[N],
ALA	87	CA	5	9	1[O], 4[N],
ALA	87	C	10	9	2[O], 2[C], 6[N],
ALA	87	O	23	9	3[S], 2[O], 11[C], 7[N],
TYR	88	CB	5	9	5[O],
TYR	88	CD2	27	9	6[O], 20[C], 1[N],
TYR	88	CE2	37	9	10[O], 24[C], 3[N],
TYR	88	CZ	50	9	10[O], 33[C], 7[N],
TYR	88	CD1	41	9	10[O], 6[N], 25[C],
TYR	88	CG	23	9	7[O], 16[C],
TYR	88	CE1	54	9	10[O], 37[C], 7[N],
LEU	106	CD1	4	9	4[O],
LEU	106	CG	21	9	9[O], 2[N], 10[C],
LEU	106	CD2	40	9	12[O], 3[N], 25[C],
LEU	106	CB	13	9	7[O], 1[N], 5[C],
LEU	106	O	22	9	5[O], 11[C], 6[N],
ALA	107	C	7	9	1[C], 6[N],
MET	108	SD	121	9	3[S], 15[O], 25[N], 78[C],
MET	108	CG	125	9	3[S], 16[O], 26[N], 80[C],
MET	108	CB	103	9	3[S], 10[O], 66[C], 24[N],
MET	108	N	25	9	3[S], 9[N], 13[C],
MET	108	O	57	9	3[S], 21[N], 33[C],
MET	108	CA	67	9	3[S], 4[O], 39[C], 21[N],
MET	108	CE	109	9	3[S], 16[O], 66[C], 24[N],
MET	108	C	62	9	3[S], 1[O], 37[C], 21[N],
LYS	109	C	93	9	3[S], 27[N], 63[C],
LYS	109	CA	63	9	3[S], 21[N], 39[C],
LYS	109	N	64	9	3[S], 2[O], 38[C], 21[N],
LYS	109	CB	49	9	3[S], 27[C], 19[N],
LYS	109	CE	6	9	6[N],
LYS	109	CD	16	9	6[C], 10[N],
LYS	109	O	129	9	3[S], 3[O], 28[N], 95[C],
LYS	109	CG	33	9	2[S], 15[C], 16[N],
TYR	110	CE2	75	9	3[O], 13[N], 59[C],
TYR	110	CD2	80	9	3[O], 20[N], 57[C],
TYR	110	CG	103	9	3[O], 25[N], 75[C],
TYR	110	CB	89	9	25[N], 64[C],
TYR	110	CE1	137	9	2[S], 9[O], 28[N], 98[C],
TYR	110	CA	109	9	3[S], 1[O], 27[N], 78[C],
TYR	110	N	80	9	3[S], 27[N], 50[C],
TYR	110	CD1	134	9	2[S], 6[O], 27[N], 99[C],
TYR	110	C	109	9	3[S], 27[N], 79[C],
TYR	110	CZ	111	9	4[O], 23[N], 84[C],
TYR	110	O	76	9	25[N], 51[C],
CYS	111	CB	153	9	5[S], 6[O], 27[N], 115[C],
CYS	111	SG	134	9	5[S], 3[O], 27[N], 99[C],
CYS	111	CA	132	9	5[S], 6[O], 27[N], 94[C],
CYS	111	C	138	9	4[S], 6[O], 27[N], 101[C],
CYS	111	O	159	9	5[S], 11[O], 28[N], 115[C],
CYS	111	N	139	9	5[S], 6[O], 27[N], 101[C],
GLU	112	O	97	9	2[S], 7[O], 11[N], 77[C],
GLU	112	CA	102	9	2[S], 3[O], 19[N], 78[C],
GLU	112	CD	5	9	5[C],
GLU	112	N	109	9	2[S], 3[O], 24[N], 80[C],
GLU	112	CB	56	9	3[O], 10[N], 43[C],
GLU	112	CG	24	9	3[O], 1[N], 20[C],
GLU	112	OE2	2	9	2[C],
GLU	112	OE1	2	9	2[C],
GLU	112	C	104	9	2[S], 6[O], 14[N], 82[C],
GLY	113	N	100	9	2[S], 6[O], 14[N], 78[C],
GLY	113	C	110	9	2[S], 9[O], 18[N], 81[C],
GLY	113	CA	85	9	2[S], 6[O], 9[N], 68[C],
GLY	113	O	92	9	2[S], 9[O], 4[N], 77[C],
GLY	114	N	136	9	2[S], 10[O], 22[N], 102[C],
GLY	114	O	158	9	4[S], 10[O], 25[N], 119[C],
GLY	114	C	169	9	3[S], 11[O], 23[N], 132[C],
GLY	114	CA	163	9	1[F], 2[S], 11[O], 24[N], 125[C],
ASP	115	OD2	109	9	3[F], 2[S], 8[O], 6[N], 90[C],
ASP	115	O	67	9	2[S], 7[O], 3[N], 55[C],
ASP	115	OD1	136	9	7[F], 2[S], 10[O], 8[N], 109[C],
ASP	115	CB	181	9	6[F], 5[S], 13[O], 15[N], 142[C],
ASP	115	C	73	9	2[S], 6[O], 4[N], 61[C],
ASP	115	CA	151	9	3[S], 11[O], 14[N], 123[C],
ASP	115	CG	135	9	6[F], 2[S], 11[O], 9[N], 107[C],
ASP	115	N	177	9	2[F], 3[S], 11[O], 23[N], 138[C],
LEU	116	N	26	9	2[S], 3[O], 21[C],
LEU	116	C	1	9	1[C],
LEU	116	CA	1	9	1[C],
HIS	117	CA	11	9	11[C],
HIS	117	CB	18	9	2[O], 16[C],
HIS	117	N	14	9	1[O], 13[C],
HIS	117	O	2	9	2[C],
HIS	117	CG	8	9	8[C],
HIS	117	CD2	12	9	2[O], 10[C],
HIS	117	C	9	9	1[O], 8[C],
GLY	118	O	8	9	2[N], 6[C],
GLY	118	CA	31	9	4[O], 3[N], 24[C],
GLY	118	C	10	9	1[O], 2[N], 7[C],
GLY	118	N	29	9	4[O], 3[N], 22[C],
PHE	119	N	5	9	5[C],
GLN	122	NE2	4	9	3[C], 1[N],
GLN	122	CD	1	9	1[C],
ARG	157	NE	2	9	2[O],
ARG	157	CZ	11	9	5[O], 2[N], 4[C],
LYS	160	O	2	9	2[C],
LYS	160	NZ	4	9	4[C],
LYS	160	CE	5	9	5[C],
PRO	161	C	9	9	9[C],
PRO	161	O	12	9	12[C],
GLY	162	O	150	9	5[F], 5[S], 17[O], 13[N], 110[C],
GLY	162	C	72	9	2[S], 11[O], 2[N], 57[C],
GLY	162	N	12	9	12[C],
GLY	162	CA	30	9	3[O], 1[N], 26[C],
ASN	163	ND2	53	9	2[S], 13[O], 3[N], 35[C],
ASN	163	C	60	9	3[S], 10[O], 4[N], 43[C],
ASN	163	O	59	9	3[S], 12[O], 4[N], 40[C],
ASN	163	OD1	61	9	1[S], 13[O], 3[N], 44[C],
ASN	163	CG	59	9	3[S], 16[O], 3[N], 37[C],
ASN	163	N	45	9	7[O], 2[N], 36[C],
ASN	163	CB	54	9	1[S], 13[O], 3[N], 37[C],
ASN	163	CA	80	9	3[S], 15[O], 4[N], 58[C],
VAL	164	N	32	9	3[S], 3[O], 1[N], 25[C],
VAL	164	C	35	9	5[S], 2[O], 4[N], 24[C],
VAL	164	CA	15	9	1[S], 2[O], 12[C],
VAL	164	O	50	9	3[S], 1[O], 4[N], 42[C],
PHE	165	CD1	194	9	5[S], 21[O], 30[N], 138[C],
PHE	165	CA	126	9	5[S], 3[O], 27[N], 91[C],
PHE	165	CE1	204	9	3[F], 5[S], 21[O], 30[N], 145[C],
PHE	165	N	75	9	5[S], 4[O], 13[N], 53[C],
PHE	165	CZ	230	9	9[F], 5[S], 21[O], 31[N], 164[C],
PHE	165	C	73	9	4[S], 20[N], 49[C],
PHE	165	CG	215	9	3[F], 5[S], 20[O], 31[N], 156[C],
PHE	165	CB	171	9	5[S], 7[O], 27[N], 132[C],
PHE	165	CD2	242	9	6[F], 5[S], 26[O], 31[N], 174[C],
PHE	165	CE2	247	9	9[F], 5[S], 27[O], 32[N], 174[C],
LEU	166	N	85	9	2[S], 19[N], 64[C],
LEU	166	O	99	9	2[S], 3[O], 23[N], 71[C],
LEU	166	C	44	9	10[N], 34[C],
LEU	166	CA	12	9	5[N], 7[C],
THR	167	CG2	11	9	4[C], 7[N],
THR	167	CA	13	9	8[N], 5[C],
THR	167	N	12	9	8[N], 4[C],
LEU	168	CD2	3	9	3[C],
MET	178	CG	3	9	1[C], 2[N],
MET	178	SD	22	9	1[S], 10[C], 11[N],
MET	178	O	26	9	3[S], 3[O], 3[N], 17[C],
MET	178	C	14	9	2[S], 2[O], 1[N], 9[C],
MET	178	CE	3	9	1[N], 2[C],
MET	178	CB	20	9	2[S], 1[O], 9[C], 8[N],
VAL	179	CB	1	9	1[O],
VAL	179	CG1	3	9	3[O],
VAL	179	C	42	9	3[S], 8[O], 4[N], 27[C],
VAL	179	N	2	9	2[O],
VAL	179	O	41	9	3[S], 8[O], 3[N], 27[C],
VAL	179	CA	11	9	3[O], 8[C],
GLY	180	N	64	9	3[S], 13[O], 7[N], 41[C],
GLY	180	CA	92	9	3[S], 16[O], 59[C], 14[N],
GLY	180	O	52	9	3[S], 13[O], 5[N], 31[C],
GLY	180	C	71	9	3[S], 16[O], 7[N], 45[C],
ASP	181	CG	72	9	2[S], 16[O], 8[N], 46[C],
ASP	181	O	69	9	3[S], 16[O], 3[N], 47[C],
ASP	181	CB	67	9	2[S], 15[O], 6[N], 44[C],
ASP	181	N	84	9	3[S], 17[O], 8[N], 56[C],
ASP	181	OD1	70	9	1[S], 15[O], 7[N], 47[C],
ASP	181	C	62	9	3[S], 16[O], 3[N], 40[C],
ASP	181	CA	67	9	3[S], 16[O], 6[N], 42[C],
ASP	181	OD2	69	9	1[S], 16[O], 8[N], 44[C],
TYR	182	CD2	9	9	4[O], 2[N], 3[C],
TYR	182	CE1	23	9	7[O], 1[N], 15[C],
TYR	182	O	24	9	10[O], 3[N], 11[C],
TYR	182	CG	27	9	10[O], 3[N], 14[C],
TYR	182	CA	37	9	12[O], 3[N], 22[C],
TYR	182	CB	32	9	12[O], 3[N], 17[C],
TYR	182	C	30	9	11[O], 3[N], 16[C],
TYR	182	CE2	4	9	2[O], 1[N], 1[C],
TYR	182	CD1	32	9	10[O], 2[N], 20[C],
TYR	182	N	38	9	12[O], 3[N], 23[C],
TYR	182	CZ	8	9	4[O], 1[N], 3[C],
GLY	183	CA	13	9	5[O], 2[N], 6[C],
GLY	183	N	16	9	6[O], 2[N], 8[C],
GLY	183	C	13	9	4[O], 2[N], 7[C],
GLY	183	O	12	9	2[O], 2[N], 8[C],
LEU	184	CD2	11	9	1[S], 2[O], 1[N], 7[C],
LEU	184	CA	11	9	2[O], 1[N], 8[C],
LEU	184	N	8	9	2[O], 1[N], 5[C],
LEU	184	C	13	9	1[F], 2[O], 1[N], 9[C],
LEU	184	CG	11	9	1[S], 2[O], 1[N], 7[C],
LEU	184	O	11	9	1[F], 2[O], 1[N], 7[C],
LEU	184	CB	13	9	1[S], 2[O], 1[N], 9[C],
LEU	184	CD1	8	9	2[O], 1[N], 5[C],
VAL	185	CG1	15	9	1[F], 1[O], 1[N], 12[C],
VAL	185	CB	17	9	1[F], 2[O], 1[N], 13[C],
VAL	185	CA	18	9	2[F], 2[O], 1[N], 13[C],
VAL	185	O	7	9	1[F], 1[O], 1[N], 4[C],
VAL	185	N	16	9	1[F], 1[S], 2[O], 1[N], 11[C],
VAL	185	CG2	21	9	3[F], 1[S], 2[O], 1[N], 14[C],
VAL	185	C	11	9	1[F], 1[O], 1[N], 8[C],
ARG	186	C	1	9	1[C],
ARG	186	N	5	9	1[O], 1[N], 3[C],
ARG	186	CA	1	9	1[C],
SER	187	OG	2	9	1[N], 1[C],
SER	187	C	1	9	1[C],
SER	187	N	1	9	1[C],
LEU	188	N	2	9	2[C],
LEU	188	CB	7	9	1[F], 1[O], 5[C],
LEU	188	CD1	14	9	3[F], 1[O], 1[N], 9[C],
LEU	188	C	1	9	1[C],
LEU	188	CA	3	9	1[F], 2[C],
LEU	188	O	1	9	1[C],
LEU	188	CG	11	9	3[F], 1[O], 7[C],
LEU	188	CD2	16	9	3[F], 1[O], 1[N], 11[C],
Total = 236


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