Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ANP_J_5(3C41) / Model_59(3C41/J) = [7.2]	Download	1100.87	9.47	MTKLIEFKHVQKKYDGKYVIDDLNLAIKKGEIFVLVGPSGSGKTTTLKMINGLSKPSAGDIYFKGKSLNEYNLQKMRWNMGYVLQQIALFPTMTVKQNIEVIPEMLGWEKQKRADRVDELLQKVGLSPDIYRDRMPRELSGGEQQRIGIIRAIAASPDVILMDEPFSALDPISRNSLQELVLSLHEELGTTIVFVTHNMEEAIKLGDRIAFMKDGEIIQCDTPEQLLMNPKNDYVRHFFDEPKQTKEWRVEDLVVNGYFLNEIPENARQQVCFDTPMKEVYSLLSVYPSIVIVEKQRSIGSLTSKEIFAFLSREEEGNENI
Complex: ATP_J_5(4YMU) / Model_5(4YMU/J) = [5.8]	Download	1392.78	13.58	MTKLIEFKHVQKKYDGKYVIDDLNLAIKKGEIFVLVGPSGSGKTTTLKMINGLSKPSAGDIYFKGKSLNEYNLQKMRWNMGYVLQQIALFPTMTVKQNIEVIPEMLGWEKQKRADRVDELLQKVGLSPDIYRDRMPRELSGGEQQRIGIIRAIAASPDVILMDEPFSALDPISRNSLQELVLSLHEELGTTIVFVTHNMEEAIKLGDRIAFMKDGEIIQCDTPEQLLMNPKNDYVRHFFDEPKQTKEWRVEDLVVNGYFLNEIPENARQQVCFDTPMKEVYSLLSVYPSIVIVEKQRSIGSLTSKEIFAFLSREEEGNENI
Complex: ADP_C_11(4HLU) / Model_106(4HLU/C) = [5.8]	Download	1037.27	15.82	MTKLIEFKHVQKKYDGKYVIDDLNLAIKKGEIFVLVGPSGSGKTTTLKMINGLSKPSAGDIYFKGKSLNEYNLQKMRWNMGYVLQQIALFPTMTVKQNIEVIPEMLGWEKQKRADRVDELLQKVGLSPDIYRDRMPRELSGGEQQRIGIIRAIAASPDVILMDEPFSALDPISRNSLQELVLSLHEELGTTIVFVTHNMEEAIKLGDRIAFMKDGEIIQCDTPEQLLMNPKNDYVRHFFDEPKQTKEWRVEDLVVNGYFLNEIPENARQQVCFDTPMKEVYSLLSVYPSIVIVEKQRSIGSLTSKEIFAFLSREEEGNENI
Complex: POP_A_9(2D62) / Model_176(2D62/A) = [3.1]	Download	594.52	10.25	MTKLIEFKHVQKKYDGKYVIDDLNLAIKKGEIFVLVGPSGSGKTTTLKMINGLSKPSAGDIYFKGKSLNEYNLQKMRWNMGYVLQQIALFPTMTVKQNIEVIPEMLGWEKQKRADRVDELLQKVGLSPDIYRDRMPRELSGGEQQRIGIIRAIAASPDVILMDEPFSALDPISRNSLQELVLSLHEELGTTIVFVTHNMEEAIKLGDRIAFMKDGEIIQCDTPEQLLMNPKNDYVRHFFDEPKQTKEWRVEDLVVNGYFLNEIPENARQQVCFDTPMKEVYSLLSVYPSIVIVEKQRSIGSLTSKEIFAFLSREEEGNENI
Consensus [pKd Mean = 5.48]	-	1031 (s=285)	12 (s=2)	MTKLIEFKHVQKKYDGKYVIDDLNLAIKKGEIFVLVGPSGSGKTTTLKMINGLSKPSAGDIYFKGKSLNEYNLQKMRWNMGYVLQQIALFPTMTVKQNIEVIPEMLGWEKQKRADRVDELLQKVGLSPDIYRDRMPRELSGGEQQRIGIIRAIAASPDVILMDEPFSALDPISRNSLQELVLSLHEELGTTIVFVTHNMEEAIKLGDRIAFMKDGEIIQCDTPEQLLMNPKNDYVRHFFDEPKQTKEWRVEDLVVNGYFLNEIPENARQQVCFDTPMKEVYSLLSVYPSIVIVEKQRSIGSLTSKEIFAFLSREEEGNENI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	12	NZ	19	4	8[N], 9[C], 2[O],
LYS	12	CG	18	4	8[C], 7[N], 3[O],
LYS	12	CD	9	4	2[O], 3[N], 4[C],
LYS	12	CE	28	4	12[N], 13[C], 3[O],
TYR	14	CE2	61	4	14[O], 30[C], 15[N], 2[P],
TYR	14	CE1	64	4	3[P], 15[N], 29[C], 17[O],
TYR	14	CZ	65	4	17[O], 15[N], 3[P], 30[C],
TYR	14	CG	56	4	30[C], 15[N], 11[O],
TYR	14	CD1	58	4	13[O], 15[N], 2[P], 28[C],
TYR	14	CD2	57	4	11[O], 30[C], 1[P], 15[N],
ASP	15	CG	10	4	5[N], 5[C],
ASP	15	OD2	10	4	5[C], 5[N],
ASP	15	OD1	12	4	6[N], 6[C],
LYS	17	CE	29	4	10[O], 13[C], 5[N], 1[P],
LYS	17	CD	31	4	17[C], 6[N], 8[O],
LYS	17	CG	23	4	13[C], 4[N], 6[O],
LYS	17	NZ	35	4	12[O], 15[C], 6[N], 2[P],
VAL	19	CG1	77	4	28[C], 11[N], 7[P], 31[O],
VAL	19	CG2	69	4	29[C], 12[N], 4[P], 24[O],
ILE	20	CG1	17	4	10[O], 2[P], 5[C],
ILE	20	CD1	17	4	11[O], 3[C], 3[P],
LEU	35	CD2	12	4	9[O], 3[P],
LEU	35	CG	5	4	1[P], 4[O],
LEU	35	CD1	2	4	2[O],
PRO	38	CD	8	4	1[P], 7[O],
PRO	38	CG	8	4	7[O], 1[P],
SER	39	OG	55	4	10[C], 1[N], 10[P], 34[O],
SER	41	OG	48	4	33[O], 1[N], 10[P], 4[C],
LYS	43	NZ	46	4	1[N], 10[P], 2[C], 33[O],
LYS	43	CG	46	4	1[N], 10[P], 2[C], 33[O],
LYS	43	CE	41	4	10[P], 1[N], 30[O],
LYS	43	CD	40	4	1[N], 10[P], 29[O],
THR	44	CG2	53	4	10[P], 6[N], 6[C], 31[O],
THR	44	OG1	52	4	3[N], 10[P], 6[C], 33[O],
THR	45	CG2	54	4	19[O], 4[P], 10[N], 21[C],
THR	45	OG1	90	4	36[O], 30[C], 8[P], 16[N],
THR	46	CG2	1	4	1[O],
THR	46	OG1	12	4	9[O], 3[P],
LEU	47	CG	1	4	1[O],
LEU	47	CD1	1	4	1[O],
LYS	48	CG	14	4	2[P], 3[N], 2[C], 7[O],
LYS	48	CE	32	4	12[O], 4[P], 7[N], 9[C],
LYS	48	NZ	42	4	12[N], 4[P], 13[C], 13[O],
LYS	48	CD	30	4	9[O], 4[P], 8[N], 9[C],
MET	49	CE	1	4	1[O],
SER	54	OG	11	4	1[O], 5[C], 5[N],
LYS	55	NZ	10	4	5[C], 5[N],
LYS	55	CD	4	4	2[C], 2[N],
LYS	55	CE	8	4	4[N], 4[C],
GLN	85	CD	12	4	9[O], 3[P],
GLN	85	NE2	7	4	2[P], 5[O],
GLN	85	CG	3	4	3[O],
GLN	85	OE1	19	4	15[O], 4[P],
ASP	163	OD2	37	4	1[N], 10[P], 26[O],
ASP	163	CG	25	4	18[O], 6[P], 1[N],
ASP	163	OD1	31	4	1[N], 7[P], 23[O],
GLU	164	CD	22	4	1[N], 5[P], 16[O],
GLU	164	OE1	24	4	1[N], 5[P], 18[O],
GLU	164	OE2	21	4	15[O], 5[P], 1[N],
GLU	164	CG	16	4	13[O], 3[P],
SER	167	OG	3	4	1[P], 2[O],
VAL	195	CG1	30	4	8[P], 1[N], 21[O],
VAL	195	CG2	19	4	15[O], 4[P],
HIS	197	NE2	12	4	9[O], 3[P],
HIS	197	CE1	9	4	2[P], 7[O],
HIS	197	ND1	8	4	7[O], 1[P],
HIS	197	CD2	11	4	3[P], 8[O],
HIS	197	CG	8	4	6[O], 2[P],
MET	212	SD	15	4	3[P], 12[O],
MET	212	CE	22	4	1[C], 6[P], 15[O],
MET	212	CG	3	4	3[O],
PHE	238	CZ	1	4	1[O],
PHE	238	CE2	2	4	2[O],
Total = 73


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