Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: NAI_A_4(1VL0) / Model_2(1VL0/A) = [11.2]	Download	1527.41	29.98	MILITGANGQLGTELRYLLDERNEEYVAVDVAEMDITDAEMVEKVFEEVKPTLVYHCAAYTAVDAAEDEGKELDFAINVTGTKNVAKASEKHGATLVYISTDYVFDGKKPVGQEWEVDDRPDPQTEYGRTKRMGEELVEKHVSNFYIIRTAWVFGNYGKNFVFTMQNLAKTHKTLTVVNDQYGRPTWTRTLAEFMTYLAENRKEFGYYHLSNDATEDTTWYDFAVEILKDTDVEVKPVDSSQFPAKAKRPLNSTMSLAKAKATGFVIPTWQDALQEFYKQEVR
Consensus [pKd Mean = 11.20]	-	1527 (s=0)	29 (s=0)	MILITGANGQLGTELRYLLDERNEEYVAVDVAEMDITDAEMVEKVFEEVKPTLVYHCAAYTAVDAAEDEGKELDFAINVTGTKNVAKASEKHGATLVYISTDYVFDGKKPVGQEWEVDDRPDPQTEYGRTKRMGEELVEKHVSNFYIIRTAWVFGNYGKNFVFTMQNLAKTHKTLTVVNDQYGRPTWTRTLAEFMTYLAENRKEFGYYHLSNDATEDTTWYDFAVEILKDTDVEVKPVDSSQFPAKAKRPLNSTMSLAKAKATGFVIPTWQDALQEFYKQEVR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	5	OG1	9	1	5[C], 1[O], 3[N],
THR	5	CG2	5	1	2[N], 3[C],
ASN	8	CG	7	1	3[C], 4[O],
ASN	8	ND2	9	1	5[C], 4[O],
ASN	8	OD1	3	1	2[O], 1[C],
GLN	10	CG	13	1	7[O], 2[P], 1[N], 3[C],
GLN	10	NE2	19	1	9[O], 2[P], 2[N], 6[C],
GLN	10	OE1	11	1	7[O], 2[P], 1[N], 1[C],
GLN	10	CD	15	1	2[P], 8[O], 1[N], 4[C],
LEU	11	CD2	14	1	6[C], 1[P], 6[O], 1[N],
LEU	11	CG	11	1	6[O], 1[P], 4[C],
LEU	11	CD1	6	1	1[P], 3[O], 2[C],
THR	13	OG1	3	1	3[O],
VAL	29	CG1	1	1	1[C],
VAL	29	CG2	4	1	2[C], 2[N],
ASP	30	OD2	21	1	10[C], 4[N], 1[P], 6[O],
ASP	30	OD1	19	1	10[C], 4[O], 5[N],
ASP	30	CG	19	1	10[C], 4[O], 5[N],
VAL	31	CG2	14	1	7[C], 5[N], 2[O],
VAL	31	CG1	17	1	5[N], 3[O], 9[C],
MET	34	CE	2	1	1[N], 1[C],
MET	34	SD	2	1	1[C], 1[N],
MET	34	CG	5	1	2[C], 3[N],
ASP	35	OD1	10	1	5[N], 5[C],
ASP	35	OD2	7	1	4[C], 3[N],
ASP	35	CG	9	1	4[N], 5[C],
ILE	36	CG1	12	1	6[C], 5[N], 1[O],
ILE	36	CG2	11	1	5[N], 6[C],
ILE	36	CD1	12	1	6[C], 5[N], 1[O],
THR	37	CG2	10	1	5[N], 5[C],
THR	37	OG1	6	1	3[C], 3[N],
MET	41	SD	1	1	1[N],
VAL	42	CG2	1	1	1[N],
HIS	56	NE2	17	1	3[O], 5[N], 9[C],
HIS	56	CE1	14	1	5[N], 2[O], 7[C],
HIS	56	ND1	11	1	5[C], 4[N], 2[O],
HIS	56	CG	6	1	3[C], 1[O], 2[N],
HIS	56	CD2	13	1	3[O], 3[N], 7[C],
CYS	57	SG	12	1	6[O], 1[P], 5[C],
TYR	60	CE1	2	1	1[C], 1[N],
TYR	60	CD1	3	1	2[N], 1[C],
TYR	60	CG	2	1	1[C], 1[N],
THR	61	OG1	31	1	15[C], 2[N], 2[P], 12[O],
THR	61	CG2	31	1	15[C], 2[N], 12[O], 2[P],
VAL	63	CG2	6	1	4[C], 1[O], 1[N],
LEU	73	CG	1	1	1[N],
LEU	73	CD2	1	1	1[N],
LEU	73	CD1	2	1	2[N],
ILE	77	CD1	14	1	5[N], 2[O], 7[C],
ILE	77	CG1	12	1	1[O], 5[N], 6[C],
ILE	77	CG2	15	1	5[N], 1[O], 9[C],
ASN	78	ND2	2	1	1[C], 1[O],
ASN	78	OD1	8	1	4[C], 3[O], 1[N],
ASN	78	CG	4	1	2[C], 2[O],
THR	82	OG1	1	1	1[O],
VAL	85	CG2	2	1	1[N], 1[C],
TYR	98	CG	1	1	1[O],
TYR	98	CE2	4	1	2[O], 2[C],
TYR	98	CZ	4	1	2[O], 2[C],
TYR	98	CD1	2	1	1[O], 1[C],
TYR	98	CE1	3	1	2[O], 1[C],
TYR	98	CD2	2	1	2[O],
ILE	99	CG2	19	1	1[P], 7[O], 1[N], 10[C],
ILE	99	CG1	14	1	1[P], 5[O], 1[N], 7[C],
ILE	99	CD1	9	1	5[C], 3[O], 1[N],
SER	100	OG	7	1	4[C], 1[N], 2[O],
THR	101	CG2	12	1	8[C], 1[N], 3[O],
THR	101	OG1	14	1	3[O], 2[N], 9[C],
ASP	102	OD1	10	1	7[C], 2[N], 1[O],
ASP	102	CG	8	1	1[O], 1[N], 6[C],
ASP	102	OD2	5	1	4[C], 1[O],
TYR	103	CD2	2	1	2[C],
TYR	103	CG	3	1	3[C],
TYR	103	CE1	6	1	5[C], 1[O],
TYR	103	CE2	1	1	1[C],
TYR	103	CD1	8	1	6[C], 1[O], 1[N],
TYR	103	CZ	3	1	2[C], 1[O],
TYR	127	CZ	17	1	5[O], 2[N], 10[C],
TYR	127	CE2	15	1	2[N], 4[O], 9[C],
TYR	127	CD2	10	1	1[N], 1[O], 8[C],
TYR	127	CD1	10	1	1[O], 1[N], 8[C],
TYR	127	CE1	16	1	2[N], 4[O], 10[C],
TYR	127	CG	6	1	1[N], 1[O], 4[C],
LYS	131	NZ	15	1	10[C], 1[N], 4[O],
LYS	131	CE	15	1	4[O], 1[N], 10[C],
LYS	131	CD	11	1	1[N], 3[O], 7[C],
LYS	131	CG	8	1	5[C], 2[O], 1[N],
ARG	149	CG	1	1	1[C],
THR	150	CG2	21	1	2[N], 7[O], 1[P], 11[C],
THR	150	OG1	13	1	2[O], 2[N], 9[C],
TRP	152	CD2	1	1	1[O],
TRP	152	NE1	3	1	1[O], 2[C],
TRP	152	CE2	1	1	1[O],
TRP	152	CG	5	1	1[O], 4[C],
TRP	152	CD1	5	1	1[O], 4[C],
VAL	153	CG2	21	1	1[P], 7[O], 2[N], 11[C],
VAL	153	CG1	22	1	11[C], 2[P], 7[O], 2[N],
LYS	159	CG	1	1	1[O],
ASN	160	ND2	1	1	1[O],
THR	188	CG2	9	1	6[O], 1[P], 2[C],
THR	188	OG1	1	1	1[O],
LEU	191	CD2	17	1	5[O], 1[P], 1[N], 10[C],
LEU	191	CG	5	1	2[O], 3[C],
LEU	191	CD1	4	1	1[O], 3[C],
MET	195	CE	2	1	2[C],
MET	195	SD	3	1	2[C], 1[O],
SER	211	OG	1	1	1[C],
TRP	220	CE2	1	1	1[O],
TRP	220	CZ3	1	1	1[O],
TRP	220	CZ2	2	1	1[C], 1[O],
MET	255	SD	1	1	1[C],
MET	255	CE	3	1	3[C],
Total = 112


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