Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C9_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C9_S1
Complex: 6GB_B_5(4GPN) / Model_26(4GPN/B) = [4.2]	Download	858.03	38.00	MEPGEYQNIFQAWHNQFVASSKAVKIGHELRSDIQIGCMIIYATTYSIDANPVNQAATMIQNQEFNFFCTDVQVRGEYPAYTARTHKKYGVDPEKLEQTEKDFQLLKEYPVDYIGFSYYMSTAINETDPQAATSEGNLLGGVKNPFLEASEWGWQIDPEGLRIALNELYNRYQKPLFIVENGLGAIDHMEEDGTIIDDYRIDYLRRHIEAMANAVADGVDLMGYTPWGCIDLVSASTGEMSKRYGFIYVDLDDEGNGTLNRSKKKSFDWYKEVIASNGVNL
Complex: BG6_B_7(4F66) / Model_25(4F66/B) = [3.8]	Download	713.80	41.25	MEPGEYQNIFQAWHNQFVASSKAVKIGHELRSDIQIGCMIIYATTYSIDANPVNQAATMIQNQEFNFFCTDVQVRGEYPAYTARTHKKYGVDPEKLEQTEKDFQLLKEYPVDYIGFSYYMSTAINETDPQAATSEGNLLGGVKNPFLEASEWGWQIDPEGLRIALNELYNRYQKPLFIVENGLGAIDHMEEDGTIIDDYRIDYLRRHIEAMANAVADGVDLMGYTPWGCIDLVSASTGEMSKRYGFIYVDLDDEGNGTLNRSKKKSFDWYKEVIASNGVNL
Consensus [pKd Mean = 4.00]	-	785 (s=72)	39 (s=1)	MEPGEYQNIFQAWHNQFVASSKAVKIGHELRSDIQIGCMIIYATTYSIDANPVNQAATMIQNQEFNFFCTDVQVRGEYPAYTARTHKKYGVDPEKLEQTEKDFQLLKEYPVDYIGFSYYMSTAINETDPQAATSEGNLLGGVKNPFLEASEWGWQIDPEGLRIALNELYNRYQKPLFIVENGLGAIDHMEEDGTIIDDYRIDYLRRHIEAMANAVADGVDLMGYTPWGCIDLVSASTGEMSKRYGFIYVDLDDEGNGTLNRSKKKSFDWYKEVIASNGVNL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	39	SD	8	2	4[C], 4[O],
MET	39	CE	16	2	7[C], 9[O],
MET	39	CG	2	2	2[O],
ILE	41	CD1	31	2	17[C], 14[O],
ILE	41	CG1	26	2	15[C], 11[O],
ILE	41	CG2	21	2	11[O], 10[C],
SER	117	OG	27	2	9[O], 18[C],
TYR	119	CE2	43	2	23[O], 18[C], 2[P],
TYR	119	CG	31	2	12[O], 17[C], 2[P],
TYR	119	CZ	40	2	17[C], 21[O], 2[P],
TYR	119	CD1	33	2	2[P], 16[C], 15[O],
TYR	119	CD2	39	2	18[C], 19[O], 2[P],
TYR	119	CE1	36	2	16[C], 18[O], 2[P],
MET	120	SD	10	2	4[O], 6[C],
MET	120	CE	20	2	12[O], 8[C],
MET	120	CG	7	2	3[O], 4[C],
GLU	135	CD	4	2	2[C], 2[O],
GLU	135	OE1	6	2	3[C], 3[O],
GLU	135	OE2	4	2	2[C], 2[O],
TRP	152	CE2	4	2	4[O],
TRP	152	CD2	2	2	2[O],
TRP	152	CD1	6	2	2[P], 4[O],
TRP	152	CZ2	2	2	2[O],
TRP	152	NE1	6	2	4[O], 2[P],
TRP	152	CE3	2	2	2[O],
TRP	152	CZ3	1	2	1[O],
TRP	152	CG	6	2	2[P], 4[O],
TRP	154	CZ3	39	2	19[O], 18[C], 2[P],
TRP	154	CE2	29	2	2[P], 17[O], 10[C],
TRP	154	CZ2	36	2	2[P], 19[O], 15[C],
TRP	154	CD1	14	2	2[P], 4[C], 8[O],
TRP	154	CE3	31	2	2[P], 13[C], 16[O],
TRP	154	NE1	19	2	2[P], 8[C], 9[O],
TRP	154	CD2	27	2	2[P], 15[O], 10[C],
TRP	154	CG	17	2	8[O], 7[C], 2[P],
VAL	179	CG2	2	2	2[O],
GLU	180	CG	24	2	11[O], 13[C],
GLU	180	OE2	26	2	13[O], 13[C],
GLU	180	OE1	33	2	1[P], 16[C], 16[O],
GLU	180	CD	28	2	15[C], 13[O],
TRP	227	CZ3	25	2	12[C], 13[O],
TRP	227	NE1	33	2	2[P], 18[O], 13[C],
TRP	227	CZ2	32	2	2[P], 17[O], 13[C],
TRP	227	CD1	33	2	2[P], 13[C], 18[O],
TRP	227	CG	31	2	13[C], 16[O], 2[P],
TRP	227	CE2	33	2	18[O], 13[C], 2[P],
TRP	227	CD2	31	2	13[C], 16[O], 2[P],
TRP	227	CE3	26	2	13[O], 12[C], 1[P],
LEU	232	CG	8	2	6[O], 2[C],
LEU	232	CD1	20	2	2[P], 8[C], 10[O],
LEU	232	CD2	10	2	6[O], 4[C],
VAL	233	CG1	2	2	2[O],
SER	234	OG	16	2	4[C], 10[O], 2[P],
SER	236	OG	41	2	18[C], 21[O], 2[P],
THR	237	CG2	8	2	6[O], 2[P],
THR	237	OG1	10	2	8[O], 2[P],
GLU	239	OE2	8	2	6[O], 2[P],
LYS	242	CG	12	2	8[O], 2[C], 2[P],
LYS	242	NZ	27	2	9[C], 16[O], 2[P],
LYS	242	CD	15	2	10[O], 3[C], 2[P],
LYS	242	CE	16	2	4[C], 10[O], 2[P],
TYR	244	CD1	19	2	2[P], 11[O], 6[C],
TYR	244	CE2	26	2	2[P], 11[C], 13[O],
TYR	244	CE1	24	2	2[P], 12[O], 10[C],
TYR	244	CZ	29	2	2[P], 13[C], 14[O],
TYR	244	CG	20	2	2[P], 6[C], 12[O],
TYR	244	CD2	22	2	2[P], 8[C], 12[O],
Total = 67


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