Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C7_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 C7_S1
Complex: B4P_A_2(2E20) / Model_17(2E20/A) = [9.2]	Download	2017.41	13.46	MTKTIAINAGSSSLKWQLYLMPEEKVLAKGLIERIGLKDSISTVKFDGRSEQQILDIENHIQAVKILLDDLIRFDIIKAYDEITGVGHRVVAGGEYFKESTVVEGDVLEKVEELSLLAPLHNPANAAGVRAFKELLPDITSVVVFDTSFHTSMPEKAYRYPLPTKYYTENKVRKYGAHGTSHQFVAGEAAKLLGRPLEDLKLITCHIGNGGSITAVKAGKSVDTSMGFTPLGGIMMGTRTGDIDPAIIPYLMQYTEDFNTPEDISRVLNRESGLLGVSANSSDMRDIEAAVAEGNHEASLAYEMYVDRIQKHIGQYLAVLNGADAIVFTAGVGENAESFRRDVISGISWFGCDVDDEKNVFGVTGDISTEAAKIRVLVIPTDEELVIARDVERLKK
Complex: AQP_A_4(4FWN) / Model_19(4FWN/A) = [7.2]	Download	1701.63	-0.43	MTKTIAINAGSSSLKWQLYLMPEEKVLAKGLIERIGLKDSISTVKFDGRSEQQILDIENHIQAVKILLDDLIRFDIIKAYDEITGVGHRVVAGGEYFKESTVVEGDVLEKVEELSLLAPLHNPANAAGVRAFKELLPDITSVVVFDTSFHTSMPEKAYRYPLPTKYYTENKVRKYGAHGTSHQFVAGEAAKLLGRPLEDLKLITCHIGNGGSITAVKAGKSVDTSMGFTPLGGIMMGTRTGDIDPAIIPYLMQYTEDFNTPEDISRVLNRESGLLGVSANSSDMRDIEAAVAEGNHEASLAYEMYVDRIQKHIGQYLAVLNGADAIVFTAGVGENAESFRRDVISGISWFGCDVDDEKNVFGVTGDISTEAAKIRVLVIPTDEELVIARDVERLKK
Complex: ADP_F_6(1G99) / Model_48(1G99/B) = [6.5]	Download	1207.34	-8.74	MTKTIAINAGSSSLKWQLYLMPEEKVLAKGLIERIGLKDSISTVKFDGRSEQQILDIENHIQAVKILLDDLIRFDIIKAYDEITGVGHRVVAGGEYFKESTVVEGDVLEKVEELSLLAPLHNPANAAGVRAFKELLPDITSVVVFDTSFHTSMPEKAYRYPLPTKYYTENKVRKYGAHGTSHQFVAGEAAKLLGRPLEDLKLITCHIGNGGSITAVKAGKSVDTSMGFTPLGGIMMGTRTGDIDPAIIPYLMQYTEDFNTPEDISRVLNRESGLLGVSANSSDMRDIEAAVAEGNHEASLAYEMYVDRIQKHIGQYLAVLNGADAIVFTAGVGENAESFRRDVISGISWFGCDVDDEKNVFGVTGDISTEAAKIRVLVIPTDEELVIARDVERLKK
Complex: ANP_A_2(4XH4) / Model_43(4XH4/A) = [6.3]	Download	1802.71	-4.59	MTKTIAINAGSSSLKWQLYLMPEEKVLAKGLIERIGLKDSISTVKFDGRSEQQILDIENHIQAVKILLDDLIRFDIIKAYDEITGVGHRVVAGGEYFKESTVVEGDVLEKVEELSLLAPLHNPANAAGVRAFKELLPDITSVVVFDTSFHTSMPEKAYRYPLPTKYYTENKVRKYGAHGTSHQFVAGEAAKLLGRPLEDLKLITCHIGNGGSITAVKAGKSVDTSMGFTPLGGIMMGTRTGDIDPAIIPYLMQYTEDFNTPEDISRVLNRESGLLGVSANSSDMRDIEAAVAEGNHEASLAYEMYVDRIQKHIGQYLAVLNGADAIVFTAGVGENAESFRRDVISGISWFGCDVDDEKNVFGVTGDISTEAAKIRVLVIPTDEELVIARDVERLKK
Complex: AMP_B_8(4IJN) / Model_27(4IJN/B) = [6.3]	Download	1262.55	5.09	MTKTIAINAGSSSLKWQLYLMPEEKVLAKGLIERIGLKDSISTVKFDGRSEQQILDIENHIQAVKILLDDLIRFDIIKAYDEITGVGHRVVAGGEYFKESTVVEGDVLEKVEELSLLAPLHNPANAAGVRAFKELLPDITSVVVFDTSFHTSMPEKAYRYPLPTKYYTENKVRKYGAHGTSHQFVAGEAAKLLGRPLEDLKLITCHIGNGGSITAVKAGKSVDTSMGFTPLGGIMMGTRTGDIDPAIIPYLMQYTEDFNTPEDISRVLNRESGLLGVSANSSDMRDIEAAVAEGNHEASLAYEMYVDRIQKHIGQYLAVLNGADAIVFTAGVGENAESFRRDVISGISWFGCDVDDEKNVFGVTGDISTEAAKIRVLVIPTDEELVIARDVERLKK
Consensus [pKd Mean = 7.10]	-	1598 (s=314)	0 (s=7)	MTKTIAINAGSSSLKWQLYLMPEEKVLAKGLIERIGLKDSISTVKFDGRSEQQILDIENHIQAVKILLDDLIRFDIIKAYDEITGVGHRVVAGGEYFKESTVVEGDVLEKVEELSLLAPLHNPANAAGVRAFKELLPDITSVVVFDTSFHTSMPEKAYRYPLPTKYYTENKVRKYGAHGTSHQFVAGEAAKLLGRPLEDLKLITCHIGNGGSITAVKAGKSVDTSMGFTPLGGIMMGTRTGDIDPAIIPYLMQYTEDFNTPEDISRVLNRESGLLGVSANSSDMRDIEAAVAEGNHEASLAYEMYVDRIQKHIGQYLAVLNGADAIVFTAGVGENAESFRRDVISGISWFGCDVDDEKNVFGVTGDISTEAAKIRVLVIPTDEELVIARDVERLKK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	8	OD1	15	13	1[N], 8[O], 5[C], 1[P],
ASN	8	CG	19	13	1[N], 11[O], 5[C], 2[P],
ASN	8	ND2	28	13	1[N], 6[C], 4[P], 17[O],
SER	11	OG	10	13	3[O], 5[C], 2[N],
SER	12	OG	2	13	1[C], 1[O],
SER	13	OG	6	13	1[P], 1[C], 4[O],
LYS	15	CD	37	13	7[P], 2[C], 28[O],
LYS	15	NZ	105	13	1[N], 70[O], 7[C], 27[P],
LYS	15	CG	9	13	2[P], 7[O],
LYS	15	CE	56	13	39[O], 6[C], 11[P],
LEU	31	CD2	1	13	1[O],
ARG	89	CD	15	13	10[O], 5[C],
ARG	89	NE	30	13	18[O], 5[C], 6[P], 1[N],
ARG	89	CG	10	13	5[O], 5[C],
ARG	89	CZ	47	13	1[N], 32[O], 5[C], 9[P],
VAL	91	CG2	20	13	10[C], 5[O], 5[N],
VAL	91	CG1	18	13	10[C], 3[O], 5[N],
PRO	119	CD	4	13	2[N], 2[C],
PRO	119	CG	1	13	1[N],
LEU	120	CD2	12	13	6[C], 2[O], 4[N],
LEU	120	CG	11	13	3[N], 6[C], 2[O],
LEU	120	CD1	4	13	2[C], 2[O],
HIS	121	NE2	25	13	9[O], 11[C], 5[N],
HIS	121	CE1	19	13	5[N], 10[C], 4[O],
HIS	121	CG	21	13	5[O], 11[C], 5[N],
HIS	121	CD2	25	13	8[O], 12[C], 5[N],
HIS	121	ND1	19	13	4[O], 10[C], 5[N],
ASN	122	CG	3	13	1[C], 2[N],
ASN	122	OD1	5	13	2[N], 3[C],
ASN	125	OD1	8	13	2[O], 4[C], 2[N],
ASN	125	ND2	6	13	1[N], 2[O], 3[C],
ASN	125	CG	3	13	2[O], 1[N],
ASP	146	OD1	12	13	1[N], 5[C], 6[O],
ASP	146	CG	17	13	2[N], 1[P], 7[C], 7[O],
ASP	146	OD2	30	13	2[N], 17[O], 3[P], 8[C],
THR	147	CG2	3	13	2[N], 1[C],
HIS	178	CD2	86	13	59[O], 6[C], 19[P], 2[N],
HIS	178	CG	51	13	1[N], 10[P], 4[C], 36[O],
HIS	178	CE1	72	13	1[N], 4[C], 15[P], 52[O],
HIS	178	ND1	49	13	1[N], 2[C], 36[O], 10[P],
HIS	178	NE2	101	13	8[C], 21[P], 70[O], 2[N],
SER	181	OG	15	13	13[O], 2[P],
HIS	206	CG	64	13	1[N], 1[C], 48[O], 14[P],
HIS	206	CD2	110	13	1[N], 30[P], 2[C], 77[O],
HIS	206	CE1	122	13	89[O], 2[C], 30[P], 1[N],
HIS	206	ND1	72	13	1[N], 2[C], 19[P], 50[O],
HIS	206	NE2	134	13	1[N], 98[O], 5[C], 30[P],
ILE	207	CG2	89	13	48[O], 37[C], 4[N],
ASN	209	ND2	205	13	6[N], 30[P], 54[C], 115[O],
ASN	209	CG	224	13	30[P], 57[C], 129[O], 8[N],
ASN	209	OD1	217	13	29[P], 62[C], 118[O], 8[N],
SER	212	OG	5	13	5[O],
MET	226	CG	1	13	1[O],
MET	226	CE	35	13	22[O], 5[C], 7[P], 1[N],
MET	226	SD	20	13	6[C], 9[O], 2[P], 3[N],
THR	229	CG2	4	13	2[N], 2[C],
THR	229	OG1	4	13	2[C], 2[N],
PRO	230	CG	25	13	11[C], 2[P], 7[O], 5[N],
PRO	230	CD	14	13	5[N], 7[C], 2[O],
LEU	231	CD2	1	13	1[O],
LEU	231	CG	2	13	1[N], 1[O],
LEU	231	CD1	1	13	1[N],
MET	236	CE	2	13	2[O],
MET	236	CG	7	13	7[O],
MET	236	SD	15	13	3[P], 12[O],
THR	238	OG1	3	13	2[O], 1[C],
ARG	239	CZ	47	13	6[N], 11[C], 5[P], 25[O],
ARG	239	CD	12	13	6[O], 4[C], 2[N],
ARG	239	CG	4	13	1[N], 2[O], 1[C],
ARG	239	NE	22	13	6[C], 9[O], 3[P], 4[N],
ASN	269	OD1	9	13	2[O], 5[C], 2[N],
ASN	269	ND2	9	13	2[N], 5[C], 2[O],
ASN	269	CG	9	13	5[C], 2[O], 2[N],
ARG	270	CZ	4	13	2[C], 2[O],
ARG	270	NE	4	13	2[C], 2[O],
ARG	270	CG	3	13	1[O], 2[C],
ARG	270	CD	3	13	2[C], 1[O],
LEU	274	CD1	55	13	33[C], 22[O],
LEU	274	CD2	4	13	4[O],
LEU	274	CG	11	13	11[O],
SER	281	OG	23	13	20[O], 3[C],
SER	282	OG	51	13	22[O], 29[C],
ASP	283	OD1	209	13	52[N], 117[C], 40[O],
ASP	283	OD2	203	13	116[C], 49[O], 38[N],
ASP	283	CG	201	13	45[N], 115[C], 41[O],
MET	284	CE	132	13	27[N], 37[O], 68[C],
MET	284	SD	140	13	69[C], 35[O], 36[N],
MET	284	CG	199	13	109[C], 40[O], 50[N],
ARG	285	NE	219	13	56[N], 116[C], 47[O],
ARG	285	CG	202	13	56[N], 105[C], 41[O],
ARG	285	CZ	225	13	52[O], 117[C], 56[N],
ARG	285	CD	205	13	56[N], 109[C], 40[O],
ASP	286	CG	14	13	2[C], 12[O],
ASP	286	OD2	12	13	12[O],
ASP	286	OD1	12	13	11[O], 1[C],
ILE	287	CG1	14	13	14[O],
ILE	287	CD1	23	13	1[N], 1[C], 21[O],
GLU	288	CG	73	13	29[N], 10[O], 34[C],
GLU	288	CD	103	13	41[N], 14[O], 48[C],
GLU	288	OE2	138	13	68[C], 19[O], 51[N],
GLU	288	OE1	85	13	6[O], 43[C], 36[N],
TYR	302	CD1	2	13	2[N],
TYR	302	CZ	1	13	1[N],
TYR	302	CE1	6	13	3[N], 3[C],
TYR	305	CE1	2	13	2[O],
TYR	305	CZ	5	13	5[O],
THR	329	CG2	3	13	3[O],
THR	329	OG1	8	13	8[O],
VAL	332	CG2	268	13	49[N], 119[C], 87[O], 13[P],
VAL	332	CG1	209	13	113[C], 50[O], 46[N],
GLU	334	OE2	45	13	32[O], 13[P],
GLU	334	OE1	35	13	1[C], 26[O], 7[P], 1[N],
GLU	334	CG	10	13	10[O],
GLU	334	CD	34	13	1[C], 23[O], 10[P],
ASN	335	OD1	138	13	56[N], 68[C], 14[O],
ASN	335	ND2	240	13	58[O], 114[C], 12[P], 56[N],
ASN	335	CG	176	13	56[N], 91[C], 29[O],
GLU	337	CD	3	13	1[C], 2[N],
GLU	337	OE2	2	13	1[C], 1[N],
GLU	337	OE1	8	13	4[N], 4[C],
GLU	337	CG	2	13	2[N],
SER	338	OG	15	13	6[C], 9[N],
PHE	339	CD1	11	13	5[N], 1[O], 5[C],
PHE	339	CZ	9	13	5[C], 1[O], 3[N],
PHE	339	CG	10	13	5[C], 5[N],
PHE	339	CE1	13	13	5[N], 7[C], 1[O],
PHE	339	CD2	4	13	2[C], 2[N],
PHE	339	CE2	4	13	2[N], 2[C],
PHE	361	CD1	1	13	1[N],
PHE	361	CG	1	13	1[N],
VAL	363	CG1	17	13	3[O], 6[C], 8[N],
VAL	363	CG2	1	13	1[N],
ASP	366	OD1	1	13	1[N],
THR	381	CG2	56	13	1[N], 19[P], 36[O],
THR	381	OG1	6	13	6[O],
GLU	383	OE1	86	13	1[N], 4[C], 59[O], 22[P],
GLU	383	CD	58	13	12[P], 4[C], 41[O], 1[N],
GLU	383	OE2	59	13	4[C], 42[O], 13[P],
GLU	383	CG	17	13	3[P], 1[C], 13[O],
GLU	384	OE2	7	13	6[O], 1[P],
GLU	384	CD	2	13	2[O],
GLU	384	OE1	2	13	2[O],
Total = 142


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