Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
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: SH5_B_4(5ICH) / Model_22(5ICH/B) = [9.3]	Download	1310.54	15.26	MIFVPNENHDPRINLAIEQYLLQEMPLDEPILLFYINEPSIIIGRNQNTLEEINRDYVEENGIHVVRRLSGGGAVYHDFGNLNFSFIMPDDGDSFRDFAKVTQPIIQALHELGVAGAELKGRNDLVIDGMKFSGNAMYATNGRMFAHGTIMFDSDINEVVNALKVKKDKIESKGIKSIRSRVTNIKPFLPEEKQKMTTEEFRQEILLKIFGVESVEEVKTYELTDEDWKKINRISEEYYRNWDWNYGKSPDFNFSRQKRFSIGSIEVHLNVSEGMIKEAKIFGDFFGLGDISDVEKKLVGQKYDKASLSKIVSQIDVKKYFGAIEPEELLTLLY
Complex: LAQ_B_4(5ICL) / Model_21(5ICL/B) = [8.6]	Download	1595.53	16.30	MIFVPNENHDPRINLAIEQYLLQEMPLDEPILLFYINEPSIIIGRNQNTLEEINRDYVEENGIHVVRRLSGGGAVYHDFGNLNFSFIMPDDGDSFRDFAKVTQPIIQALHELGVAGAELKGRNDLVIDGMKFSGNAMYATNGRMFAHGTIMFDSDINEVVNALKVKKDKIESKGIKSIRSRVTNIKPFLPEEKQKMTTEEFRQEILLKIFGVESVEEVKTYELTDEDWKKINRISEEYYRNWDWNYGKSPDFNFSRQKRFSIGSIEVHLNVSEGMIKEAKIFGDFFGLGDISDVEKKLVGQKYDKASLSKIVSQIDVKKYFGAIEPEELLTLLY
Complex: AMP_A_6(3A7A) / Model_7(3A7A/A) = [6.3]	Download	685.34	16.50	MIFVPNENHDPRINLAIEQYLLQEMPLDEPILLFYINEPSIIIGRNQNTLEEINRDYVEENGIHVVRRLSGGGAVYHDFGNLNFSFIMPDDGDSFRDFAKVTQPIIQALHELGVAGAELKGRNDLVIDGMKFSGNAMYATNGRMFAHGTIMFDSDINEVVNALKVKKDKIESKGIKSIRSRVTNIKPFLPEEKQKMTTEEFRQEILLKIFGVESVEEVKTYELTDEDWKKINRISEEYYRNWDWNYGKSPDFNFSRQKRFSIGSIEVHLNVSEGMIKEAKIFGDFFGLGDISDVEKKLVGQKYDKASLSKIVSQIDVKKYFGAIEPEELLTLLY
Complex: SH6_A_2(5IDH) / Model_4(5IDH/A) = [4.3]	Download	633.03	5.20	MIFVPNENHDPRINLAIEQYLLQEMPLDEPILLFYINEPSIIIGRNQNTLEEINRDYVEENGIHVVRRLSGGGAVYHDFGNLNFSFIMPDDGDSFRDFAKVTQPIIQALHELGVAGAELKGRNDLVIDGMKFSGNAMYATNGRMFAHGTIMFDSDINEVVNALKVKKDKIESKGIKSIRSRVTNIKPFLPEEKQKMTTEEFRQEILLKIFGVESVEEVKTYELTDEDWKKINRISEEYYRNWDWNYGKSPDFNFSRQKRFSIGSIEVHLNVSEGMIKEAKIFGDFFGLGDISDVEKKLVGQKYDKASLSKIVSQIDVKKYFGAIEPEELLTLLY
Complex: LPA_A_2(5IBY) / Model_1(5IBY/A) = [4.1]	Download	547.22	2.54	MIFVPNENHDPRINLAIEQYLLQEMPLDEPILLFYINEPSIIIGRNQNTLEEINRDYVEENGIHVVRRLSGGGAVYHDFGNLNFSFIMPDDGDSFRDFAKVTQPIIQALHELGVAGAELKGRNDLVIDGMKFSGNAMYATNGRMFAHGTIMFDSDINEVVNALKVKKDKIESKGIKSIRSRVTNIKPFLPEEKQKMTTEEFRQEILLKIFGVESVEEVKTYELTDEDWKKINRISEEYYRNWDWNYGKSPDFNFSRQKRFSIGSIEVHLNVSEGMIKEAKIFGDFFGLGDISDVEKKLVGQKYDKASLSKIVSQIDVKKYFGAIEPEELLTLLY
Consensus [pKd Mean = 6.52]	-	954 (s=419)	11 (s=6)	MIFVPNENHDPRINLAIEQYLLQEMPLDEPILLFYINEPSIIIGRNQNTLEEINRDYVEENGIHVVRRLSGGGAVYHDFGNLNFSFIMPDDGDSFRDFAKVTQPIIQALHELGVAGAELKGRNDLVIDGMKFSGNAMYATNGRMFAHGTIMFDSDINEVVNALKVKKDKIESKGIKSIRSRVTNIKPFLPEEKQKMTTEEFRQEILLKIFGVESVEEVKTYELTDEDWKKINRISEEYYRNWDWNYGKSPDFNFSRQKRFSIGSIEVHLNVSEGMIKEAKIFGDFFGLGDISDVEKKLVGQKYDKASLSKIVSQIDVKKYFGAIEPEELLTLLY

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	15	CD1	17	5	4[S], 11[C],
LEU	15	CG	17	5	11[C], 4[S],
LEU	15	CD2	17	5	11[C], 4[S],
GLU	18	OE1	17	5	11[C], 4[S],
GLU	18	CG	8	5	2[S], 4[C],
GLU	18	CD	17	5	4[S], 11[C],
GLU	18	OE2	19	5	4[S], 13[C],
TYR	35	CG	11	5	2[S], 7[C],
TYR	35	CE1	17	5	11[C], 4[S],
TYR	35	CD1	12	5	2[S], 8[C],
TYR	35	CZ	20	5	14[C], 4[S],
TYR	35	CE2	20	5	4[S], 14[C],
TYR	35	CD2	17	5	4[S], 11[C],
ASN	37	CG	8	5	2[S], 4[C],
ASN	37	OD1	7	5	1[B], 3[C], 2[S],
ASN	37	ND2	15	5	9[C], 4[S],
ILE	42	CG1	28	5	1[B], 2[N], 20[C], 4[S],
ILE	42	CG2	30	5	24[C], 4[S],
ILE	42	CD1	17	5	11[C], 4[S],
GLN	47	CG	5	5	5[O],
GLN	47	CD	17	5	3[P], 6[C], 8[O],
GLN	47	OE1	21	5	10[O], 8[C], 3[P],
GLN	47	NE2	20	5	3[P], 5[C], 12[O],
GLU	52	OE2	5	5	3[O], 2[C],
GLU	52	OE1	6	5	1[P], 2[C], 3[O],
GLU	52	CD	2	5	2[O],
VAL	66	CG1	1	5	1[B],
ARG	68	NE	47	5	1[P], 4[S], 30[C], 10[O],
ARG	68	CD	40	5	4[S], 30[C], 4[O],
ARG	68	CZ	57	5	3[P], 31[C], 17[O], 4[S],
ARG	68	CG	32	5	4[S], 26[C],
SER	70	OG	35	5	4[S], 28[C], 1[O],
VAL	75	CG1	110	5	3[P], 4[S], 27[O], 59[C], 15[N], 1[B],
VAL	75	CG2	103	5	3[P], 60[C], 19[O], 4[S], 15[N], 1[B],
TYR	76	CD2	21	5	9[N], 12[C],
TYR	76	CG	21	5	9[N], 12[C],
TYR	76	CE1	1	5	1[N],
TYR	76	CE2	8	5	6[N], 2[C],
TYR	76	CD1	12	5	6[N], 6[C],
HIS	77	CD2	50	5	12[N], 1[B], 4[S], 32[C],
HIS	77	NE2	54	5	4[S], 37[C], 1[B], 11[N],
HIS	77	CE1	48	5	4[S], 31[C], 1[B], 11[N],
HIS	77	ND1	41	5	9[N], 1[B], 26[C], 4[S],
HIS	77	CG	34	5	1[B], 9[N], 19[C], 4[S],
ASP	78	OD1	3	5	3[N],
ASP	78	CG	2	5	2[N],
ASN	81	CG	32	5	12[N], 2[S], 18[C],
ASN	81	ND2	35	5	21[C], 4[S], 1[B], 9[N],
ASN	81	OD1	39	5	15[N], 2[S], 22[C],
ASN	83	CG	28	5	19[C], 4[S], 3[N], 1[B],
ASN	83	OD1	39	5	4[S], 27[C], 1[B], 6[N],
ASN	83	ND2	23	5	1[B], 3[N], 4[S], 14[C],
PHE	84	CZ	7	5	7[C],
PHE	84	CG	6	5	6[C],
PHE	84	CE2	5	5	5[C],
PHE	84	CE1	9	5	9[C],
PHE	84	CD2	6	5	6[C],
PHE	84	CD1	6	5	6[C],
SER	85	OG	8	5	8[C],
PHE	98	CE1	3	5	3[C],
PHE	98	CZ	3	5	3[C],
ARG	122	CZ	1	5	1[O],
ASN	123	CG	35	5	3[P], 17[O], 15[C],
ASN	123	ND2	40	5	3[P], 20[C], 17[O],
ASN	123	OD1	28	5	10[C], 15[O], 3[P],
ASP	124	CG	45	5	3[N], 3[P], 18[C], 21[O],
ASP	124	OD1	55	5	26[C], 21[O], 3[P], 5[N],
ASP	124	OD2	40	5	3[N], 3[P], 21[O], 13[C],
LYS	131	NZ	94	5	3[P], 27[O], 49[C], 15[N],
LYS	131	CG	67	5	14[N], 17[O], 33[C], 3[P],
LYS	131	CD	85	5	15[N], 27[O], 40[C], 3[P],
LYS	131	CE	92	5	27[O], 47[C], 3[P], 15[N],
PHE	132	CD1	5	5	3[C], 2[N],
PHE	132	CG	6	5	3[N], 3[C],
PHE	132	CD2	2	5	1[C], 1[N],
SER	133	OG	26	5	17[C], 3[O], 6[N],
ASN	135	ND2	23	5	4[O], 19[C],
ASN	135	OD1	20	5	1[O], 19[C],
ASN	135	CG	28	5	4[O], 24[C],
PHE	145	CD1	12	5	10[C], 2[S],
PHE	145	CE1	17	5	2[S], 13[C],
PHE	145	CZ	13	5	2[S], 9[C],
HIS	147	ND1	28	5	4[S], 22[C],
HIS	147	NE2	32	5	4[S], 26[C],
HIS	147	CE1	31	5	25[C], 4[S],
HIS	147	CG	29	5	23[C], 4[S],
HIS	147	CD2	32	5	4[S], 26[C],
THR	149	CG2	69	5	15[N], 1[B], 4[S], 6[O], 42[C],
THR	149	OG1	75	5	47[C], 8[O], 4[S], 15[N],
ILE	150	CG1	3	5	3[N],
MET	151	CG	33	5	18[C], 15[N],
MET	151	SD	39	5	15[N], 20[C], 4[O],
MET	151	CE	41	5	22[C], 4[O], 15[N],
SER	154	OG	16	5	7[C], 9[N],
VAL	159	CG1	53	5	15[N], 9[O], 29[C],
VAL	159	CG2	39	5	3[O], 21[C], 15[N],
VAL	160	CG2	6	5	3[O], 3[C],
LEU	163	CD2	38	5	6[N], 8[O], 24[C],
LEU	163	CG	41	5	7[N], 9[O], 25[C],
LEU	163	CD1	53	5	12[O], 28[C], 13[N],
ILE	175	CG2	3	5	1[P], 2[O],
SER	177	OG	12	5	1[P], 5[C], 6[O],
ILE	178	CD1	7	5	1[P], 2[C], 4[O],
ILE	178	CG1	10	5	6[O], 3[C], 1[P],
ILE	178	CG2	11	5	7[O], 3[C], 1[P],
ARG	179	NE	5	5	3[C], 2[O],
ARG	179	CG	10	5	5[O], 5[C],
ARG	179	CD	6	5	2[O], 4[C],
ARG	179	CZ	6	5	2[O], 4[C],
SER	180	OG	15	5	2[N], 6[C], 6[O], 1[P],
ARG	181	CG	1	5	1[O],
VAL	182	CG2	45	5	13[N], 7[O], 25[C],
VAL	182	CG1	57	5	15[N], 30[C], 12[O],
ARG	259	NE	1	5	1[O],
ARG	259	CZ	4	5	1[P], 3[O],
ASP	284	CG	17	5	5[C], 10[O], 2[P],
ASP	284	OD1	10	5	2[P], 8[O],
ASP	284	OD2	19	5	11[O], 6[C], 2[P],
PHE	286	CE2	33	5	2[P], 13[O], 18[C],
PHE	286	CZ	35	5	20[C], 13[O], 2[P],
PHE	286	CD1	24	5	1[P], 9[O], 14[C],
PHE	286	CD2	21	5	10[O], 10[C], 1[P],
PHE	286	CE1	35	5	2[P], 20[C], 13[O],
PHE	286	CG	18	5	1[P], 9[C], 8[O],
Total = 124


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