Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: AN2_B_4(4U7O) / Model_22(4U7O/B) = [9.2]	Download	782.38	17.03	MKWKKIYERLFFLILLVSLFFGGWQLISHYFQQQIVEQQESYLTKKAQLLIRQLDVENLQAAQNKTALEEFVHQSNERITLMDATGKILFDTNNETLNEQRNSRPEIKAVLNGGNLGSALRKSTTLNEDLLYVALPVKKSGQLEAILRIAEPTSGFLPRTESFRRWVFFFFLSFFLVLAGMIYYLIYQKNQPLKTVLPVLKKMVQNPNQAEVIMQTPDQWEELYQTINALSEQMSKMYRACTTTEEQLYTLLNELMIGVFLIDDADSRLLLLNPKMQLHLNVVSYQPEQRYTEVIQEPKLIQLIHQVTPEHPLIHQEITLTEGRQTLDLSLRYFTNSEGTGQILGVAYDLTKVRRLEKLQKDFVGNVSHELKTPVTSLIGFTETLLDGAKDDPQTLTSFLEIMQKDAIRLDKLIREIIQLSKDGENSYEIQTIYTEPYFQQIVQNYQPIIEKKRLTIRLIGKNEPFTTKTDILYPIIKNLIENAVQYSKSDSEIIIRYQATDDLSFSVQDFGIGIDIEDQERIFERFYRVDKARSRHSGGTGLGLAIVKDYVQLLNGTITVDSHLGTGSTFTVTIPKM
Complex: ADP_A_7(3DGE) / Model_6(3DGE/A) = [7.2]	Download	797.58	19.71	MKWKKIYERLFFLILLVSLFFGGWQLISHYFQQQIVEQQESYLTKKAQLLIRQLDVENLQAAQNKTALEEFVHQSNERITLMDATGKILFDTNNETLNEQRNSRPEIKAVLNGGNLGSALRKSTTLNEDLLYVALPVKKSGQLEAILRIAEPTSGFLPRTESFRRWVFFFFLSFFLVLAGMIYYLIYQKNQPLKTVLPVLKKMVQNPNQAEVIMQTPDQWEELYQTINALSEQMSKMYRACTTTEEQLYTLLNELMIGVFLIDDADSRLLLLNPKMQLHLNVVSYQPEQRYTEVIQEPKLIQLIHQVTPEHPLIHQEITLTEGRQTLDLSLRYFTNSEGTGQILGVAYDLTKVRRLEKLQKDFVGNVSHELKTPVTSLIGFTETLLDGAKDDPQTLTSFLEIMQKDAIRLDKLIREIIQLSKDGENSYEIQTIYTEPYFQQIVQNYQPIIEKKRLTIRLIGKNEPFTTKTDILYPIIKNLIENAVQYSKSDSEIIIRYQATDDLSFSVQDFGIGIDIEDQERIFERFYRVDKARSRHSGGTGLGLAIVKDYVQLLNGTITVDSHLGTGSTFTVTIPKM
Complex: ATP_A_3(4CB0) / Model_18(4CB0/A) = [7.1]	Download	1221.12	19.03	MKWKKIYERLFFLILLVSLFFGGWQLISHYFQQQIVEQQESYLTKKAQLLIRQLDVENLQAAQNKTALEEFVHQSNERITLMDATGKILFDTNNETLNEQRNSRPEIKAVLNGGNLGSALRKSTTLNEDLLYVALPVKKSGQLEAILRIAEPTSGFLPRTESFRRWVFFFFLSFFLVLAGMIYYLIYQKNQPLKTVLPVLKKMVQNPNQAEVIMQTPDQWEELYQTINALSEQMSKMYRACTTTEEQLYTLLNELMIGVFLIDDADSRLLLLNPKMQLHLNVVSYQPEQRYTEVIQEPKLIQLIHQVTPEHPLIHQEITLTEGRQTLDLSLRYFTNSEGTGQILGVAYDLTKVRRLEKLQKDFVGNVSHELKTPVTSLIGFTETLLDGAKDDPQTLTSFLEIMQKDAIRLDKLIREIIQLSKDGENSYEIQTIYTEPYFQQIVQNYQPIIEKKRLTIRLIGKNEPFTTKTDILYPIIKNLIENAVQYSKSDSEIIIRYQATDDLSFSVQDFGIGIDIEDQERIFERFYRVDKARSRHSGGTGLGLAIVKDYVQLLNGTITVDSHLGTGSTFTVTIPKM
Complex: ACP_A_3(5C93) / Model_49(5C93/A) = [6.8]	Download	1006.40	15.64	MKWKKIYERLFFLILLVSLFFGGWQLISHYFQQQIVEQQESYLTKKAQLLIRQLDVENLQAAQNKTALEEFVHQSNERITLMDATGKILFDTNNETLNEQRNSRPEIKAVLNGGNLGSALRKSTTLNEDLLYVALPVKKSGQLEAILRIAEPTSGFLPRTESFRRWVFFFFLSFFLVLAGMIYYLIYQKNQPLKTVLPVLKKMVQNPNQAEVIMQTPDQWEELYQTINALSEQMSKMYRACTTTEEQLYTLLNELMIGVFLIDDADSRLLLLNPKMQLHLNVVSYQPEQRYTEVIQEPKLIQLIHQVTPEHPLIHQEITLTEGRQTLDLSLRYFTNSEGTGQILGVAYDLTKVRRLEKLQKDFVGNVSHELKTPVTSLIGFTETLLDGAKDDPQTLTSFLEIMQKDAIRLDKLIREIIQLSKDGENSYEIQTIYTEPYFQQIVQNYQPIIEKKRLTIRLIGKNEPFTTKTDILYPIIKNLIENAVQYSKSDSEIIIRYQATDDLSFSVQDFGIGIDIEDQERIFERFYRVDKARSRHSGGTGLGLAIVKDYVQLLNGTITVDSHLGTGSTFTVTIPKM
Consensus [pKd Mean = 7.58]	-	951 (s=178)	17 (s=1)	MKWKKIYERLFFLILLVSLFFGGWQLISHYFQQQIVEQQESYLTKKAQLLIRQLDVENLQAAQNKTALEEFVHQSNERITLMDATGKILFDTNNETLNEQRNSRPEIKAVLNGGNLGSALRKSTTLNEDLLYVALPVKKSGQLEAILRIAEPTSGFLPRTESFRRWVFFFFLSFFLVLAGMIYYLIYQKNQPLKTVLPVLKKMVQNPNQAEVIMQTPDQWEELYQTINALSEQMSKMYRACTTTEEQLYTLLNELMIGVFLIDDADSRLLLLNPKMQLHLNVVSYQPEQRYTEVIQEPKLIQLIHQVTPEHPLIHQEITLTEGRQTLDLSLRYFTNSEGTGQILGVAYDLTKVRRLEKLQKDFVGNVSHELKTPVTSLIGFTETLLDGAKDDPQTLTSFLEIMQKDAIRLDKLIREIIQLSKDGENSYEIQTIYTEPYFQQIVQNYQPIIEKKRLTIRLIGKNEPFTTKTDILYPIIKNLIENAVQYSKSDSEIIIRYQATDDLSFSVQDFGIGIDIEDQERIFERFYRVDKARSRHSGGTGLGLAIVKDYVQLLNGTITVDSHLGTGSTFTVTIPKM

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	366	ND2	1	4	1[O],
ASN	366	CG	1	4	1[O],
HIS	369	CE1	9	4	1[N], 2[P], 6[O],
HIS	369	NE2	9	4	1[N], 6[O], 2[P],
HIS	369	CG	8	4	1[N], 2[P], 5[O],
HIS	369	ND1	8	4	1[N], 2[P], 5[O],
HIS	369	CD2	8	4	5[O], 2[P], 1[N],
GLU	370	OE1	1	4	1[O],
GLU	370	OE2	6	4	5[O], 1[P],
GLU	370	CD	3	4	1[P], 2[O],
LYS	372	NZ	3	4	2[O], 1[P],
LYS	372	CD	1	4	1[O],
LYS	372	CE	1	4	1[O],
ARG	409	NE	1	4	1[O],
LEU	413	CD2	1	4	1[O],
GLU	416	OE1	18	4	1[C], 13[O], 4[P],
GLU	416	CG	5	4	5[O],
GLU	416	CD	15	4	4[P], 10[O], 1[C],
GLU	416	OE2	17	4	1[C], 4[P], 12[O],
GLN	419	OE1	1	4	1[O],
LEU	420	CD1	1	4	1[O],
ASN	479	OD1	47	4	10[P], 29[O], 3[N], 5[C],
ASN	479	CG	44	4	10[P], 27[O], 3[N], 4[C],
ASN	479	ND2	31	4	1[N], 3[C], 6[P], 21[O],
LEU	480	CD2	22	4	7[N], 9[C], 1[P], 5[O],
LEU	480	CG	9	4	3[O], 6[N],
GLU	482	OE1	23	4	1[C], 1[N], 6[P], 15[O],
GLU	482	CD	24	4	1[N], 1[C], 16[O], 6[P],
GLU	482	OE2	21	4	6[P], 13[O], 1[C], 1[N],
GLU	482	CG	17	4	11[O], 4[P], 1[N], 1[C],
ASN	483	OD1	114	4	40[C], 21[N], 43[O], 10[P],
ASN	483	ND2	116	4	41[C], 21[N], 44[O], 10[P],
ASN	483	CG	116	4	10[P], 44[O], 21[N], 41[C],
GLN	486	CG	28	4	3[P], 9[O], 5[N], 11[C],
GLN	486	CD	41	4	11[C], 5[N], 19[O], 6[P],
GLN	486	OE1	59	4	26[O], 8[P], 17[C], 8[N],
GLN	486	NE2	32	4	18[O], 6[P], 6[C], 2[N],
TYR	487	CE2	113	4	10[P], 41[O], 21[N], 41[C],
TYR	487	CD1	86	4	24[O], 3[P], 38[C], 21[N],
TYR	487	CG	88	4	25[O], 4[P], 38[C], 21[N],
TYR	487	CE1	98	4	6[P], 31[O], 21[N], 40[C],
TYR	487	CD2	103	4	41[C], 21[N], 33[O], 8[P],
TYR	487	CZ	111	4	41[C], 21[N], 39[O], 10[P],
SER	488	OG	8	4	3[C], 5[N],
ILE	494	CD1	1	4	1[N],
VAL	508	CG1	5	4	1[C], 4[N],
ASP	510	CG	32	4	16[N], 16[C],
ASP	510	OD2	38	4	19[C], 19[N],
ASP	510	OD1	32	4	16[N], 16[C],
ILE	513	CD1	32	4	12[N], 16[C], 4[O],
ILE	513	CG1	31	4	16[C], 13[N], 2[O],
ILE	513	CG2	16	4	1[O], 7[N], 8[C],
ILE	515	CD1	70	4	11[O], 39[C], 20[N],
ILE	515	CG1	66	4	8[O], 20[N], 38[C],
ILE	515	CG2	61	4	9[O], 36[C], 16[N],
ASP	519	CG	5	4	4[O], 1[C],
ASP	519	OD2	6	4	4[O], 2[C],
ASP	519	OD1	1	4	1[O],
ILE	523	CD1	77	4	15[O], 4[P], 40[C], 18[N],
ILE	523	CG2	76	4	14[N], 39[C], 4[P], 19[O],
ILE	523	CG1	64	4	16[O], 4[P], 33[C], 11[N],
PHE	524	CE1	6	4	3[O], 3[C],
PHE	524	CD2	5	4	1[P], 3[O], 1[C],
PHE	524	CE2	3	4	2[O], 1[C],
PHE	524	CD1	9	4	1[P], 5[O], 3[C],
PHE	524	CG	6	4	4[O], 2[C],
TYR	528	CD2	42	4	4[N], 19[C], 2[P], 17[O],
TYR	528	CE2	34	4	1[P], 13[O], 17[C], 3[N],
TYR	528	CD1	26	4	14[C], 12[O],
TYR	528	CG	42	4	21[O], 1[P], 19[C], 1[N],
TYR	528	CE1	21	4	8[O], 13[C],
TYR	528	CZ	25	4	12[O], 1[N], 12[C],
ARG	529	CG	69	4	39[O], 9[P], 19[C], 2[N],
ARG	529	NE	54	4	15[C], 1[N], 30[O], 8[P],
ARG	529	CZ	40	4	5[P], 22[O], 1[N], 12[C],
ARG	529	CD	71	4	39[O], 10[P], 20[C], 2[N],
VAL	530	CG1	55	4	1[P], 16[O], 29[C], 9[N],
VAL	530	CG2	60	4	15[O], 32[C], 13[N],
ASP	531	OD1	2	4	2[O],
ASP	531	CG	1	4	1[O],
LYS	532	CG	3	4	1[N], 2[O],
LYS	532	CD	4	4	2[O], 1[C], 1[N],
LYS	532	CE	1	4	1[O],
LYS	532	NZ	3	4	1[O], 1[N], 1[C],
ARG	534	CD	2	4	2[O],
ARG	534	CG	2	4	2[O],
ARG	534	NE	2	4	2[O],
SER	535	OG	5	4	1[N], 2[C], 2[O],
ARG	536	CD	4	4	2[O], 1[C], 1[N],
ARG	536	CG	3	4	2[O], 1[C],
SER	538	OG	12	4	1[P], 8[O], 3[C],
THR	541	OG1	38	4	9[P], 26[O], 2[C], 1[N],
THR	541	CG2	30	4	1[C], 1[N], 6[P], 22[O],
LEU	543	CD2	11	4	11[O],
LEU	543	CD1	13	4	4[P], 9[O],
LEU	543	CG	24	4	16[O], 8[P],
LEU	545	CG	95	4	10[P], 37[O], 12[N], 36[C],
LEU	545	CD2	77	4	32[C], 12[N], 25[O], 8[P],
LEU	545	CD1	108	4	38[O], 9[P], 41[C], 20[N],
ILE	547	CG1	5	4	5[O],
ILE	547	CD1	10	4	9[O], 1[P],
VAL	548	CG2	12	4	4[P], 8[O],
VAL	548	CG1	1	4	1[O],
VAL	561	CG1	15	4	5[N], 9[C], 1[O],
VAL	561	CG2	36	4	1[O], 17[N], 18[C],
SER	563	OG	20	4	9[N], 11[C],
LEU	565	CD1	1	4	1[C],
SER	569	OG	46	4	1[O], 25[C], 20[N],
PHE	571	CD1	42	4	1[O], 20[N], 21[C],
PHE	571	CE2	69	4	20[N], 30[C], 4[P], 15[O],
PHE	571	CD2	37	4	4[O], 17[N], 16[C],
PHE	571	CE1	58	4	10[O], 28[C], 20[N],
PHE	571	CG	33	4	16[N], 17[C],
PHE	571	CZ	76	4	14[O], 4[P], 38[C], 20[N],
Total = 114


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