Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: L6I_A_2(5FNU) / Model_11(5FNU/A) = [9.9]	Download	1517.12	23.83	MQPDPRPSGAGACCRFLPLQSQCPEGAGDAVMYASTECKAEVTPSQHGNRTFSYTLEDHTKQAFGIMNELRLSQQLCDVTLQVKYQDAPAAQFMAHKVVLASSSPVFKAMFTNGLREQGMEVVSIEGIHPKVMERLIEFAYTASISMGEKCVLHVMNGAVMYQIDSVVRACSDFLVQQLDPSNAIGIANFAEQIGCVELHQRAREYIYMHFGEVAKQEEFFNLSHCQLVTLISRDDLNVRCESEVFHACINWVKYDCEQRRFYVQALLRAVRCHSLTPNFLQMQLQKCEILQSDSRCKDYLVKIFEELTLHKPTQVMPCRAPKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC
Complex: 0PL_A_3(5FNT) / Model_10(5FNT/A) = [9.4]	Download	1374.09	23.83	MQPDPRPSGAGACCRFLPLQSQCPEGAGDAVMYASTECKAEVTPSQHGNRTFSYTLEDHTKQAFGIMNELRLSQQLCDVTLQVKYQDAPAAQFMAHKVVLASSSPVFKAMFTNGLREQGMEVVSIEGIHPKVMERLIEFAYTASISMGEKCVLHVMNGAVMYQIDSVVRACSDFLVQQLDPSNAIGIANFAEQIGCVELHQRAREYIYMHFGEVAKQEEFFNLSHCQLVTLISRDDLNVRCESEVFHACINWVKYDCEQRRFYVQALLRAVRCHSLTPNFLQMQLQKCEILQSDSRCKDYLVKIFEELTLHKPTQVMPCRAPKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC
Complex: XYY_A_2(5FNS) / Model_9(5FNS/A) = [8.1]	Download	1310.92	23.83	MQPDPRPSGAGACCRFLPLQSQCPEGAGDAVMYASTECKAEVTPSQHGNRTFSYTLEDHTKQAFGIMNELRLSQQLCDVTLQVKYQDAPAAQFMAHKVVLASSSPVFKAMFTNGLREQGMEVVSIEGIHPKVMERLIEFAYTASISMGEKCVLHVMNGAVMYQIDSVVRACSDFLVQQLDPSNAIGIANFAEQIGCVELHQRAREYIYMHFGEVAKQEEFFNLSHCQLVTLISRDDLNVRCESEVFHACINWVKYDCEQRRFYVQALLRAVRCHSLTPNFLQMQLQKCEILQSDSRCKDYLVKIFEELTLHKPTQVMPCRAPKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC
Complex: XMS_A_2(5FNR) / Model_8(5FNR/A) = [7.5]	Download	966.18	26.24	MQPDPRPSGAGACCRFLPLQSQCPEGAGDAVMYASTECKAEVTPSQHGNRTFSYTLEDHTKQAFGIMNELRLSQQLCDVTLQVKYQDAPAAQFMAHKVVLASSSPVFKAMFTNGLREQGMEVVSIEGIHPKVMERLIEFAYTASISMGEKCVLHVMNGAVMYQIDSVVRACSDFLVQQLDPSNAIGIANFAEQIGCVELHQRAREYIYMHFGEVAKQEEFFNLSHCQLVTLISRDDLNVRCESEVFHACINWVKYDCEQRRFYVQALLRAVRCHSLTPNFLQMQLQKCEILQSDSRCKDYLVKIFEELTLHKPTQVMPCRAPKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC
Complex: 51M_A_6(5CGJ) / Model_1(5CGJ/A) = [7.3]	Download	1447.98	27.00	MQPDPRPSGAGACCRFLPLQSQCPEGAGDAVMYASTECKAEVTPSQHGNRTFSYTLEDHTKQAFGIMNELRLSQQLCDVTLQVKYQDAPAAQFMAHKVVLASSSPVFKAMFTNGLREQGMEVVSIEGIHPKVMERLIEFAYTASISMGEKCVLHVMNGAVMYQIDSVVRACSDFLVQQLDPSNAIGIANFAEQIGCVELHQRAREYIYMHFGEVAKQEEFFNLSHCQLVTLISRDDLNVRCESEVFHACINWVKYDCEQRRFYVQALLRAVRCHSLTPNFLQMQLQKCEILQSDSRCKDYLVKIFEELTLHKPTQVMPCRAPKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC
Consensus [pKd Mean = 8.44]	-	1323 (s=191)	24 (s=1)	MQPDPRPSGAGACCRFLPLQSQCPEGAGDAVMYASTECKAEVTPSQHGNRTFSYTLEDHTKQAFGIMNELRLSQQLCDVTLQVKYQDAPAAQFMAHKVVLASSSPVFKAMFTNGLREQGMEVVSIEGIHPKVMERLIEFAYTASISMGEKCVLHVMNGAVMYQIDSVVRACSDFLVQQLDPSNAIGIANFAEQIGCVELHQRAREYIYMHFGEVAKQEEFFNLSHCQLVTLISRDDLNVRCESEVFHACINWVKYDCEQRRFYVQALLRAVRCHSLTPNFLQMQLQKCEILQSDSRCKDYLVKIFEELTLHKPTQVMPCRAPKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	334	CG	52	6	4[N], 35[C], 4[S], 9[O],
TYR	334	CE2	49	6	4[S], 9[O], 4[N], 32[C],
TYR	334	CZ	47	6	9[O], 4[S], 30[C], 4[N],
TYR	334	CD1	48	6	4[S], 9[O], 4[N], 31[C],
TYR	334	CD2	52	6	4[S], 9[O], 4[N], 35[C],
TYR	334	CE1	44	6	9[O], 4[S], 27[C], 4[N],
SER	338	OG	29	6	4[S], 8[O], 1[N], 16[C],
SER	363	OG	63	6	44[C], 4[N], 9[O], 4[S],
LEU	365	CD2	8	6	3[C], 3[O],
ARG	380	CD	17	6	4[O], 12[C], 1[N],
ARG	380	NE	8	6	8[C],
ARG	380	CZ	3	6	3[C],
ARG	380	CG	9	6	6[C], 3[O],
ASN	382	CG	35	6	4[S], 6[O], 2[N], 23[C],
ASN	382	ND2	46	6	4[N], 29[C], 4[S], 9[O],
ASN	382	OD1	26	6	19[C], 1[N], 4[O], 2[S],
ASN	387	CG	2	6	2[C],
ASN	387	OD1	2	6	2[C],
ASN	387	ND2	4	6	4[C],
ASN	414	ND2	62	6	4[S], 4[O], 4[N], 48[C],
ASN	414	CG	57	6	4[O], 4[S], 43[C], 4[N],
ASN	414	OD1	65	6	7[O], 4[S], 48[C], 4[N],
ARG	415	CZ	128	6	7[N], 101[C], 18[O], 1[S],
ARG	415	CG	119	6	4[S], 15[O], 5[N], 94[C],
ARG	415	NE	126	6	17[O], 4[S], 5[N], 99[C],
ARG	415	CD	134	6	20[O], 4[S], 5[N], 104[C],
ILE	416	CG2	3	6	3[C],
SER	431	OG	1	6	1[C],
HIS	436	CD2	19	6	10[C], 9[O],
HIS	436	NE2	19	6	10[C], 9[O],
HIS	436	CE1	4	6	4[O],
ILE	461	CG2	13	6	4[O], 9[C],
ILE	461	CG1	75	6	11[O], 1[N], 63[C],
ILE	461	CD1	88	6	74[C], 1[N], 11[O],
PHE	478	CD2	50	6	1[N], 37[C], 12[O],
PHE	478	CG	51	6	38[C], 1[N], 12[O],
PHE	478	CZ	33	6	21[C], 12[O],
PHE	478	CE2	39	6	27[C], 12[O],
PHE	478	CE1	35	6	12[O], 23[C],
PHE	478	CD1	40	6	12[O], 28[C],
ARG	483	CZ	74	6	54[C], 7[N], 13[O],
ARG	483	NE	79	6	9[N], 57[C], 13[O],
ARG	483	CD	57	6	13[O], 44[C],
ARG	483	CG	69	6	13[O], 55[C], 1[N],
ILE	506	CG2	5	6	5[O],
SER	508	OG	104	6	13[O], 84[C], 5[N],
TYR	525	CD1	87	6	13[N], 61[C], 13[O],
TYR	525	CE2	91	6	13[O], 13[N], 65[C],
TYR	525	CE1	77	6	13[O], 52[C], 12[N],
TYR	525	CZ	79	6	12[N], 54[C], 13[O],
TYR	525	CG	97	6	71[C], 13[N], 13[O],
TYR	525	CD2	100	6	13[O], 13[N], 74[C],
GLN	530	CD	38	6	24[C], 12[N], 2[O],
GLN	530	NE2	52	6	2[O], 12[N], 38[C],
GLN	530	CG	41	6	29[C], 12[N],
GLN	530	OE1	24	6	12[C], 12[N],
SER	555	OG	128	6	99[C], 16[N], 2[S], 10[O],
TYR	572	CG	63	6	40[C], 15[N], 5[O], 3[S],
TYR	572	CD1	45	6	5[O], 28[C], 12[N],
TYR	572	CE2	55	6	12[N], 41[C], 2[O],
TYR	572	CE1	39	6	26[C], 12[N], 1[O],
TYR	572	CZ	44	6	30[C], 12[N], 2[O],
TYR	572	CD2	72	6	15[N], 52[C], 5[O],
PHE	577	CZ	48	6	8[N], 30[C], 4[S], 6[O],
PHE	577	CG	29	6	3[S], 6[O], 20[C],
PHE	577	CE1	28	6	5[O], 1[S], 22[C],
PHE	577	CE2	53	6	4[S], 9[O], 7[N], 33[C],
PHE	577	CD1	19	6	14[C], 5[O],
PHE	577	CD2	45	6	28[C], 4[N], 9[O], 4[S],
ARG	601	CG	2	6	2[O],
SER	602	OG	81	6	4[S], 9[O], 7[N], 60[C],
VAL	604	CG1	6	6	6[O],
Total = 72


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