Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: NAP_A_3(4M7V) / Model_3(4M7V/A) = [11.1]	Download	1246.31	22.22	MTKKIVAIWAQDEEGLIGKENRLPWHLPAELQHFKETTLNHAILMGRVTFDGMGRRLLPKRETLILTRNPEEKIDGVATFQDVQSVLDWYQDQEKNLYIIGGKQIFQAFEPYLDEVIVTHIHARVEGDTYFPEELDLSLFETVSSKFYAKDEKNPYDFTIQYRKRKEV
Complex: MTX_A_3(3TQ9) / Model_91(3TQ9/A) = [8.7]	Download	1390.00	26.86	MTKKIVAIWAQDEEGLIGKENRLPWHLPAELQHFKETTLNHAILMGRVTFDGMGRRLLPKRETLILTRNPEEKIDGVATFQDVQSVLDWYQDQEKNLYIIGGKQIFQAFEPYLDEVIVTHIHARVEGDTYFPEELDLSLFETVSSKFYAKDEKNPYDFTIQYRKRKEV
Complex: RAR_A_2(4M7V) / Model_3(4M7V/A) = [7.9]	Download	1613.26	28.97	MTKKIVAIWAQDEEGLIGKENRLPWHLPAELQHFKETTLNHAILMGRVTFDGMGRRLLPKRETLILTRNPEEKIDGVATFQDVQSVLDWYQDQEKNLYIIGGKQIFQAFEPYLDEVIVTHIHARVEGDTYFPEELDLSLFETVSSKFYAKDEKNPYDFTIQYRKRKEV
Complex: FOL_A_3(3TQB) / Model_89(3TQB/A) = [7.6]	Download	1563.65	31.00	MTKKIVAIWAQDEEGLIGKENRLPWHLPAELQHFKETTLNHAILMGRVTFDGMGRRLLPKRETLILTRNPEEKIDGVATFQDVQSVLDWYQDQEKNLYIIGGKQIFQAFEPYLDEVIVTHIHARVEGDTYFPEELDLSLFETVSSKFYAKDEKNPYDFTIQYRKRKEV
Complex: TOP_A_3(3TQ8) / Model_115(3TQ8/A) = [4.8]	Download	1215.71	23.71	MTKKIVAIWAQDEEGLIGKENRLPWHLPAELQHFKETTLNHAILMGRVTFDGMGRRLLPKRETLILTRNPEEKIDGVATFQDVQSVLDWYQDQEKNLYIIGGKQIFQAFEPYLDEVIVTHIHARVEGDTYFPEELDLSLFETVSSKFYAKDEKNPYDFTIQYRKRKEV
Consensus [pKd Mean = 8.02]	-	1405 (s=161)	26 (s=3)	MTKKIVAIWAQDEEGLIGKENRLPWHLPAELQHFKETTLNHAILMGRVTFDGMGRRLLPKRETLILTRNPEEKIDGVATFQDVQSVLDWYQDQEKNLYIIGGKQIFQAFEPYLDEVIVTHIHARVEGDTYFPEELDLSLFETVSSKFYAKDEKNPYDFTIQYRKRKEV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	8	CG1	43	5	19[N], 2[O], 22[C],
ILE	8	CD1	40	5	1[O], 19[N], 20[C],
ILE	8	CG2	50	5	1[O], 19[N], 30[C],
TRP	9	NE1	13	5	1[O], 8[N], 4[C],
TRP	9	CG	40	5	17[N], 1[O], 22[C],
TRP	9	CE3	25	5	12[N], 1[O], 12[C],
TRP	9	CD1	31	5	1[O], 16[N], 14[C],
TRP	9	CZ3	1	5	1[O],
TRP	9	CE2	9	5	6[N], 1[O], 2[C],
TRP	9	CD2	26	5	1[O], 13[N], 12[C],
GLN	11	CG	3	5	1[C], 1[N], 1[O],
LEU	16	CD1	3	5	1[C], 2[O],
LEU	16	CG	2	5	1[N], 1[O],
ILE	17	CD1	29	5	11[C], 2[P], 10[O], 6[N],
ILE	17	CG2	20	5	13[C], 3[O], 4[N],
ILE	17	CG1	21	5	11[C], 1[P], 7[O], 2[N],
LYS	19	CG	2	5	2[O],
GLU	20	CD	1	5	1[O],
GLU	20	CG	2	5	1[C], 1[O],
ASN	21	CG	12	5	5[O], 7[C],
ASN	21	OD1	11	5	4[O], 7[C],
ASN	21	ND2	6	5	2[O], 4[C],
ARG	22	CD	3	5	2[O], 1[C],
ARG	22	CG	9	5	4[O], 5[C],
LEU	23	CD2	98	5	66[C], 10[O], 22[N],
LEU	23	CD1	95	5	65[C], 11[O], 19[N],
LEU	23	CG	89	5	65[C], 9[O], 15[N],
PRO	24	CD	15	5	8[C], 2[N], 5[O],
PRO	24	CG	5	5	2[C], 2[O], 1[N],
TRP	25	CE3	3	5	1[N], 1[O], 1[C],
TRP	25	CZ2	42	5	16[N], 3[O], 23[C],
TRP	25	CD1	14	5	6[N], 1[O], 7[C],
TRP	25	CD2	9	5	3[C], 4[N], 2[O],
TRP	25	CE2	28	5	16[C], 2[O], 10[N],
TRP	25	CG	5	5	1[C], 1[O], 3[N],
TRP	25	NE1	34	5	13[N], 2[O], 19[C],
TRP	25	CZ3	6	5	3[C], 2[O], 1[N],
HIS	26	CE1	11	5	6[C], 5[O],
HIS	26	CG	1	5	1[C],
HIS	26	ND1	9	5	6[C], 3[O],
HIS	26	NE2	7	5	4[C], 3[O],
HIS	26	CD2	2	5	1[C], 1[O],
PRO	28	CG	1	5	1[O],
GLU	30	CG	24	5	10[C], 13[N], 1[O],
GLU	30	OE2	19	5	8[C], 1[O], 10[N],
GLU	30	OE1	37	5	2[O], 16[N], 19[C],
GLU	30	CD	28	5	12[C], 2[O], 14[N],
LEU	31	CG	102	5	68[C], 18[N], 16[O],
LEU	31	CD2	119	5	18[O], 25[N], 76[C],
LEU	31	CD1	82	5	57[C], 11[N], 14[O],
GLN	32	NE2	9	5	5[C], 4[O],
GLN	32	CG	18	5	5[O], 13[C],
GLN	32	CD	9	5	4[O], 5[C],
GLN	32	OE1	5	5	2[C], 3[O],
HIS	33	CG	16	5	12[N], 4[C],
HIS	33	ND1	10	5	6[N], 4[C],
HIS	33	CE1	11	5	7[N], 4[C],
HIS	33	CD2	22	5	12[C], 10[N],
HIS	33	NE2	16	5	10[N], 6[C],
PHE	34	CD2	108	5	70[C], 25[N], 13[O],
PHE	34	CG	105	5	25[N], 11[O], 69[C],
PHE	34	CE1	104	5	70[C], 25[N], 9[O],
PHE	34	CD1	104	5	9[O], 25[N], 70[C],
PHE	34	CE2	106	5	70[C], 11[O], 25[N],
PHE	34	CZ	108	5	25[N], 13[O], 70[C],
LYS	35	CG	38	5	25[C], 9[O], 4[N],
LYS	35	CD	39	5	10[O], 4[N], 25[C],
LYS	35	NZ	32	5	21[C], 8[O], 3[N],
LYS	35	CE	33	5	8[O], 4[N], 21[C],
THR	37	CG2	2	5	2[N],
THR	37	OG1	9	5	2[C], 7[N],
THR	38	CG2	36	5	3[O], 14[N], 19[C],
THR	38	OG1	28	5	4[O], 5[N], 19[C],
LEU	39	CG	14	5	9[C], 4[O], 1[N],
LEU	39	CD2	14	5	1[N], 4[O], 9[C],
LEU	39	CD1	12	5	4[O], 8[C],
ILE	43	CD1	17	5	3[O], 1[N], 13[C],
ILE	43	CG2	7	5	1[N], 1[O], 5[C],
LEU	44	CD2	1	5	1[N],
MET	45	CE	7	5	1[N], 6[C],
MET	45	CG	10	5	1[O], 1[N], 8[C],
MET	45	SD	24	5	3[N], 1[O], 20[C],
ARG	47	CG	17	5	5[C], 1[N], 9[O], 2[P],
ARG	47	CD	13	5	7[O], 1[P], 5[C],
ARG	47	NE	16	5	5[C], 2[N], 7[O], 2[P],
ARG	47	CZ	15	5	5[C], 8[O], 2[P],
VAL	48	CG2	27	5	3[P], 14[O], 1[N], 9[C],
VAL	48	CG1	25	5	10[C], 2[P], 12[O], 1[N],
THR	49	CG2	81	5	2[P], 14[O], 11[N], 54[C],
THR	49	OG1	58	5	2[P], 13[O], 10[N], 33[C],
ASP	51	OD2	1	5	1[O],
MET	53	SD	85	5	11[O], 14[N], 60[C],
MET	53	CG	76	5	56[C], 10[N], 10[O],
MET	53	CE	91	5	63[C], 17[N], 11[O],
ARG	55	CD	1	5	1[O],
ARG	55	CG	5	5	3[C], 2[O],
ARG	55	CZ	20	5	6[O], 2[N], 12[C],
ARG	55	NE	14	5	4[O], 1[N], 9[C],
LEU	58	CD2	76	5	11[O], 6[N], 59[C],
LEU	58	CG	70	5	54[C], 6[N], 10[O],
LEU	58	CD1	86	5	65[C], 10[O], 11[N],
PRO	59	CG	27	5	5[O], 3[N], 19[C],
PRO	59	CD	35	5	24[C], 7[O], 4[N],
LYS	60	NZ	4	5	4[C],
LYS	60	CE	4	5	4[C],
LYS	60	CD	7	5	2[O], 5[C],
LYS	60	CG	5	5	1[O], 4[C],
ARG	61	CG	11	5	4[O], 1[N], 6[C],
ARG	61	CD	18	5	3[N], 4[O], 11[C],
ARG	61	NE	26	5	18[C], 4[O], 4[N],
ARG	61	CZ	42	5	30[C], 4[N], 8[O],
ILE	65	CG2	7	5	3[C], 4[O],
LEU	66	CD1	15	5	5[N], 2[O], 8[C],
LEU	66	CG	20	5	10[C], 1[P], 5[N], 4[O],
LEU	66	CD2	19	5	5[N], 4[O], 10[C],
THR	67	CG2	16	5	7[C], 1[P], 3[N], 5[O],
THR	67	OG1	19	5	1[P], 6[O], 3[N], 9[C],
ARG	68	CD	21	5	1[P], 6[O], 5[N], 9[C],
ARG	68	CZ	18	5	8[C], 1[P], 5[N], 4[O],
ARG	68	NE	21	5	9[C], 1[P], 5[N], 6[O],
ARG	68	CG	21	5	9[C], 1[P], 5[N], 6[O],
ASN	69	ND2	4	5	3[O], 1[P],
ASN	69	CG	5	5	4[O], 1[P],
ASN	69	OD1	3	5	2[O], 1[P],
PRO	70	CD	2	5	2[O],
GLU	72	OE2	3	5	2[O], 1[P],
GLU	72	OE1	5	5	4[O], 1[P],
GLU	72	CD	3	5	1[P], 2[O],
GLU	72	CG	3	5	1[P], 2[O],
GLN	81	OE1	2	5	1[C], 1[N],
GLN	81	CG	5	5	3[C], 2[N],
GLN	81	CD	3	5	2[N], 1[C],
GLN	81	NE2	1	5	1[C],
ASP	82	OD1	10	5	5[C], 5[N],
ASP	82	CG	8	5	4[N], 4[C],
ASP	82	OD2	5	5	3[C], 2[N],
VAL	83	CG1	5	5	2[C], 3[N],
VAL	83	CG2	10	5	5[C], 5[N],
GLN	84	CG	1	5	1[N],
SER	85	OG	2	5	1[N], 1[C],
VAL	86	CG2	7	5	3[N], 4[C],
ILE	99	CG2	4	5	2[N], 2[C],
ILE	100	CD1	69	5	51[C], 15[N], 3[O],
ILE	100	CG2	53	5	39[C], 14[N],
ILE	100	CG1	55	5	1[O], 13[N], 41[C],
LYS	103	CE	4	5	3[O], 1[P],
LYS	103	CG	11	5	2[C], 7[O], 2[P],
LYS	103	NZ	2	5	2[O],
LYS	103	CD	10	5	6[O], 2[P], 2[C],
GLN	104	NE2	27	5	3[P], 9[O], 5[N], 10[C],
GLN	104	CD	30	5	5[N], 12[O], 3[P], 10[C],
GLN	104	CG	27	5	10[C], 2[P], 10[O], 5[N],
GLN	104	OE1	31	5	3[P], 13[O], 5[N], 10[C],
ILE	105	CG1	28	5	2[P], 9[O], 5[N], 12[C],
ILE	105	CD1	24	5	10[C], 1[P], 8[O], 5[N],
ILE	105	CG2	16	5	1[P], 4[O], 3[N], 8[C],
PHE	106	CD1	16	5	9[C], 2[O], 5[N],
PHE	106	CD2	27	5	13[C], 1[P], 6[O], 7[N],
PHE	106	CG	13	5	6[C], 4[N], 3[O],
PHE	106	CE1	29	5	18[C], 10[N], 1[O],
PHE	106	CE2	46	5	12[N], 5[O], 29[C],
PHE	106	CZ	50	5	31[C], 17[N], 2[O],
GLN	107	OE1	1	5	1[O],
PHE	109	CZ	12	5	6[C], 1[O], 5[N],
PHE	109	CE2	8	5	4[C], 4[N],
PHE	109	CG	5	5	2[N], 3[C],
PHE	109	CD1	8	5	4[C], 3[N], 1[O],
PHE	109	CE1	13	5	2[O], 5[N], 6[C],
PHE	109	CD2	5	5	2[N], 3[C],
ILE	117	CG2	12	5	8[N], 4[C],
VAL	118	CG1	3	5	3[N],
VAL	118	CG2	2	5	1[N], 1[O],
THR	119	CG2	18	5	12[N], 6[C],
THR	119	OG1	32	5	14[N], 2[O], 16[C],
ILE	121	CG1	2	5	2[N],
ILE	121	CD1	8	5	1[C], 6[N], 1[O],
ASP	128	OD2	7	5	3[C], 3[O], 1[P],
ASP	128	CG	9	5	1[P], 4[O], 4[C],
ASP	128	OD1	11	5	5[C], 5[O], 1[P],
THR	129	CG2	23	5	10[C], 1[N], 10[O], 2[P],
THR	129	OG1	19	5	2[P], 9[O], 1[N], 7[C],
PHE	131	CD1	6	5	4[C], 1[N], 1[O],
PHE	131	CE1	4	5	1[N], 1[O], 2[C],
PHE	131	CG	1	5	1[C],
PRO	132	CD	2	5	1[O], 1[C],
TYR	148	CZ	1	5	1[N],
TYR	148	CE1	1	5	1[N],
TYR	148	CE2	1	5	1[N],
ILE	160	CG1	3	5	3[N],
ILE	160	CD1	2	5	1[N], 1[C],
Total = 190


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