Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: ADP_A_8(1M74) / Model_10(1M74/A) = [5.5]	Download	1008.52	9.54	MLASLIGGIFGTKNERELKRMRKIVEQINALEPTISALSDADLSAKTPEFKQRYNNGESLDKLLPEAFAVCREAAKRVMGMRHYDVQLIGGITLHEGKIAEMRTGEGKTLMGTLACYLNALSGEGVHVITVNDYLAQRDAELNRPLFEFLGLSIGTIYSMQEPAEKAAAYLADITYGTNNEFGFDYLRDNMVFSLAEKKQRGLHYAIIDEVDSILIDEARTPLIISGQSEDSSHLYTAINTIPPKLRPQKEEKVADGGHFWIDEKQRSVEMTEIGYETVEQELIQMGLLAEGESLYSATNLNLVHHVSAAIRAHVLFQRDVHYIIHDGEVVIVDEHTGRTMPGRRWSEGLHQAVEAKEGLAIQPENQTLATTTFQNYFRPYKKLSGMTGTADTEAAEMKEIYGLDVVIIPTHRPMIRNDQNDLIYLNRNGKYNAIIQEIMNIRQQGVAPILIGTATIEASEILSSKLKQAGIHHEVLNAKQHEREADIIAQAGSPNAVTIATNMAGRGTDIILGGNWKAKLAKLENPTPEDEARLKAQWEQDHEDVLQAGGLHIIGSERHESRRIDNQLRGRAGRQGDPGVSRFYLSLEDDLMRIFAGDRVVAMMRAMGLKEDEAIEHKMVSRSIENAQRKVEARNFDIRKNLLKYDDVNNEQRKIIYSQRDEILAENTLQEYVEEMHREVMQAMIANFIPPESIHDQWDVEGLENALRIDLGIELPVQEWLEQDRRLDEEGLVERISDEVIARYRQRRAQMGDESAAMLERHFVLNSLDRHWKDHLAAMDYLRQGIHLRGYAQKNPEQEYKKESFNLFVNMLGVIKTDVVTDLVTDLSRVHIPTPEELAEMEAQQQQQAEAMKLSFEHDDVDGLTGEVTASQEALNESATEQQTFPVPESRNAPCPCGSGLKYKQCHGKI
Consensus [pKd Mean = 5.50]	-	1008 (s=0)	9 (s=0)	MLASLIGGIFGTKNERELKRMRKIVEQINALEPTISALSDADLSAKTPEFKQRYNNGESLDKLLPEAFAVCREAAKRVMGMRHYDVQLIGGITLHEGKIAEMRTGEGKTLMGTLACYLNALSGEGVHVITVNDYLAQRDAELNRPLFEFLGLSIGTIYSMQEPAEKAAAYLADITYGTNNEFGFDYLRDNMVFSLAEKKQRGLHYAIIDEVDSILIDEARTPLIISGQSEDSSHLYTAINTIPPKLRPQKEEKVADGGHFWIDEKQRSVEMTEIGYETVEQELIQMGLLAEGESLYSATNLNLVHHVSAAIRAHVLFQRDVHYIIHDGEVVIVDEHTGRTMPGRRWSEGLHQAVEAKEGLAIQPENQTLATTTFQNYFRPYKKLSGMTGTADTEAAEMKEIYGLDVVIIPTHRPMIRNDQNDLIYLNRNGKYNAIIQEIMNIRQQGVAPILIGTATIEASEILSSKLKQAGIHHEVLNAKQHEREADIIAQAGSPNAVTIATNMAGRGTDIILGGNWKAKLAKLENPTPEDEARLKAQWEQDHEDVLQAGGLHIIGSERHESRRIDNQLRGRAGRQGDPGVSRFYLSLEDDLMRIFAGDRVVAMMRAMGLKEDEAIEHKMVSRSIENAQRKVEARNFDIRKNLLKYDDVNNEQRKIIYSQRDEILAENTLQEYVEEMHREVMQAMIANFIPPESIHDQWDVEGLENALRIDLGIELPVQEWLEQDRRLDEEGLVERISDEVIARYRQRRAQMGDESAAMLERHFVLNSLDRHWKDHLAAMDYLRQGIHLRGYAQKNPEQEYKKESFNLFVNMLGVIKTDVVTDLVTDLSRVHIPTPEELAEMEAQQQQQAEAMKLSFEHDDVDGLTGEVTASQEALNESATEQQTFPVPESRNAPCPCGSGLKYKQCHGKI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	72	O	1	1	1[N],
ARG	72	CG	1	1	1[N],
ARG	72	NE	1	1	1[N],
ALA	75	CB	3	1	1[N], 2[C],
ALA	75	C	1	1	1[N],
LYS	76	N	1	1	1[N],
LYS	76	CA	1	1	1[N],
MET	79	CE	2	1	1[O], 1[C],
MET	79	CB	7	1	4[C], 1[O], 2[N],
MET	79	O	4	1	1[O], 2[N], 1[C],
MET	79	C	2	1	1[N], 1[C],
GLY	80	O	7	1	3[N], 4[C],
GLY	80	C	7	1	3[N], 4[C],
GLY	80	N	2	1	1[C], 1[N],
GLY	80	CA	3	1	2[C], 1[N],
MET	81	CB	14	1	5[N], 2[O], 7[C],
MET	81	N	10	1	5[N], 5[C],
MET	81	SD	20	1	5[O], 5[N], 10[C],
MET	81	C	10	1	5[N], 5[C],
MET	81	CA	12	1	5[N], 1[O], 6[C],
MET	81	CE	20	1	10[C], 5[O], 5[N],
MET	81	CG	15	1	5[N], 2[O], 8[C],
MET	81	O	10	1	5[N], 5[C],
ARG	82	CG	3	1	2[N], 1[C],
ARG	82	CA	8	1	4[N], 4[C],
ARG	82	O	10	1	5[C], 5[N],
ARG	82	CB	5	1	3[C], 2[N],
ARG	82	CD	1	1	1[N],
ARG	82	N	10	1	5[N], 5[C],
ARG	82	C	9	1	5[C], 4[N],
HIS	83	CG	7	1	4[C], 3[N],
HIS	83	C	8	1	5[C], 3[N],
HIS	83	ND1	5	1	2[C], 3[N],
HIS	83	CA	10	1	5[N], 5[C],
HIS	83	NE2	6	1	3[C], 3[N],
HIS	83	CB	6	1	3[C], 3[N],
HIS	83	CD2	7	1	3[N], 4[C],
HIS	83	O	5	1	3[N], 2[C],
HIS	83	N	10	1	5[C], 5[N],
HIS	83	CE1	6	1	3[N], 3[C],
TYR	84	CE2	12	1	1[O], 5[N], 6[C],
TYR	84	CG	10	1	5[N], 5[C],
TYR	84	CD2	12	1	1[O], 5[N], 6[C],
TYR	84	CA	6	1	3[C], 3[N],
TYR	84	CE1	10	1	5[C], 5[N],
TYR	84	CZ	12	1	1[O], 5[N], 6[C],
TYR	84	C	2	1	1[C], 1[N],
TYR	84	O	2	1	1[N], 1[C],
TYR	84	N	9	1	4[N], 5[C],
TYR	84	CD1	10	1	5[N], 5[C],
TYR	84	CB	8	1	3[N], 5[C],
ASP	85	N	1	1	1[N],
GLN	87	CG	9	1	5[N], 4[C],
GLN	87	CD	17	1	5[N], 3[O], 9[C],
GLN	87	OE1	12	1	5[N], 1[O], 6[C],
GLN	87	CA	2	1	2[N],
GLN	87	NE2	23	1	10[C], 6[O], 2[P], 5[N],
GLN	87	N	1	1	1[N],
GLN	87	CB	5	1	2[N], 3[C],
MET	102	SD	1	1	1[O],
MET	102	C	4	1	3[O], 1[P],
MET	102	CB	4	1	1[P], 3[O],
MET	102	N	1	1	1[O],
MET	102	CG	1	1	1[O],
MET	102	CA	2	1	1[O], 1[P],
MET	102	CE	4	1	1[P], 3[O],
MET	102	O	5	1	1[P], 4[O],
ARG	103	O	8	1	1[C], 2[P], 5[O],
ARG	103	CB	1	1	1[O],
ARG	103	CA	4	1	1[P], 3[O],
ARG	103	N	3	1	2[O], 1[P],
ARG	103	C	5	1	4[O], 1[P],
THR	104	CG2	7	1	2[P], 5[O],
THR	104	N	5	1	4[O], 1[P],
THR	104	OG1	4	1	1[P], 3[O],
THR	104	CB	5	1	4[O], 1[P],
THR	104	CA	8	1	5[O], 2[P], 1[C],
THR	104	O	10	1	2[C], 6[O], 2[P],
THR	104	C	10	1	6[O], 2[P], 2[C],
GLY	105	C	20	1	7[C], 2[P], 9[O], 2[N],
GLY	105	CA	18	1	9[O], 2[P], 1[N], 6[C],
GLY	105	N	13	1	2[P], 8[O], 3[C],
GLY	105	O	23	1	8[C], 2[P], 10[O], 3[N],
GLU	106	OE2	1	1	1[O],
GLU	106	CB	11	1	1[N], 2[P], 6[O], 2[C],
GLU	106	C	23	1	9[C], 4[N], 2[P], 8[O],
GLU	106	O	24	1	9[C], 5[N], 2[P], 8[O],
GLU	106	CD	1	1	1[O],
GLU	106	CA	19	1	2[N], 8[O], 2[P], 7[C],
GLU	106	CG	6	1	4[O], 1[P], 1[C],
GLU	106	N	17	1	5[C], 8[O], 2[P], 2[N],
GLU	106	OE1	1	1	1[O],
GLY	107	CA	26	1	2[P], 10[O], 5[N], 9[C],
GLY	107	N	25	1	9[C], 10[O], 2[P], 4[N],
GLY	107	C	23	1	9[C], 2[P], 9[O], 3[N],
GLY	107	O	22	1	2[P], 8[O], 3[N], 9[C],
LYS	108	CA	12	1	1[N], 2[P], 7[O], 2[C],
LYS	108	CG	10	1	7[O], 2[P], 1[C],
LYS	108	NZ	10	1	1[C], 7[O], 2[P],
LYS	108	CE	10	1	1[C], 7[O], 2[P],
LYS	108	CD	8	1	6[O], 2[P],
LYS	108	C	12	1	2[C], 7[O], 2[P], 1[N],
LYS	108	N	19	1	7[C], 2[N], 2[P], 8[O],
LYS	108	CB	10	1	2[P], 7[O], 1[C],
LYS	108	O	9	1	2[P], 6[O], 1[C],
THR	109	CG2	12	1	4[C], 6[O], 2[P],
THR	109	CA	15	1	5[C], 1[N], 2[P], 7[O],
THR	109	C	13	1	3[C], 2[N], 6[O], 2[P],
THR	109	CB	20	1	6[C], 2[N], 2[P], 10[O],
THR	109	O	6	1	1[C], 1[P], 3[O], 1[N],
THR	109	N	17	1	2[N], 2[P], 8[O], 5[C],
THR	109	OG1	16	1	2[P], 9[O], 5[C],
LEU	110	O	3	1	1[C], 2[N],
LEU	110	N	21	1	9[C], 7[O], 2[P], 3[N],
LEU	110	CD1	12	1	6[C], 1[O], 5[N],
LEU	110	CB	21	1	10[C], 5[N], 1[P], 5[O],
LEU	110	CA	15	1	3[N], 3[O], 1[P], 8[C],
LEU	110	CD2	17	1	5[N], 4[O], 8[C],
LEU	110	C	10	1	3[N], 3[O], 1[P], 3[C],
LEU	110	CG	14	1	5[N], 2[O], 7[C],
MET	111	CA	2	1	1[C], 1[N],
MET	111	N	8	1	2[C], 1[P], 3[O], 2[N],
MET	111	CB	2	1	1[N], 1[O],
MET	111	SD	3	1	2[O], 1[N],
MET	111	CG	6	1	2[N], 2[O], 2[C],
MET	111	CE	7	1	2[P], 5[O],
LEU	135	CD1	2	1	2[O],
ARG	138	NE	3	1	2[O], 1[P],
ARG	138	CZ	8	1	6[O], 1[P], 1[C],
ARG	138	CD	1	1	1[O],
ASP	139	CG	3	1	2[O], 1[P],
ASP	139	OD2	4	1	1[P], 3[O],
ASP	139	CB	1	1	1[O],
ASP	139	OD1	4	1	1[P], 3[O],
LEU	142	CD1	5	1	3[O], 2[C],
ASN	143	OD1	1	1	1[O],
ASN	143	CG	1	1	1[O],
ASN	143	ND2	1	1	1[O],
ASP	209	OD1	7	1	2[P], 5[O],
ASP	209	CG	6	1	4[O], 2[P],
ASP	209	OD2	8	1	2[P], 6[O],
ASP	209	CB	1	1	1[O],
GLU	210	CB	1	1	1[O],
GLU	210	N	1	1	1[O],
GLU	210	OE2	8	1	6[O], 2[P],
GLU	210	OE1	1	1	1[O],
GLU	210	CD	4	1	1[P], 3[O],
GLU	210	CG	2	1	1[P], 1[O],
MET	387	CE	2	1	2[O],
MET	387	SD	5	1	1[P], 4[O],
MET	387	O	1	1	1[O],
MET	387	CG	1	1	1[O],
MET	387	C	1	1	1[O],
MET	387	CB	1	1	1[O],
THR	388	N	2	1	2[O],
THR	388	CA	3	1	2[O], 1[P],
THR	388	C	3	1	1[P], 2[O],
THR	388	O	2	1	2[O],
GLY	389	N	3	1	1[P], 2[O],
GLY	389	CA	2	1	2[O],
HIS	412	ND1	3	1	2[N], 1[C],
HIS	412	CD2	1	1	1[N],
HIS	412	CE1	3	1	1[C], 2[N],
HIS	412	NE2	4	1	2[N], 2[C],
ARG	507	C	3	1	3[O],
ARG	507	CZ	3	1	1[P], 2[O],
ARG	507	CD	1	1	1[O],
ARG	507	CG	1	1	1[O],
ARG	507	O	1	1	1[O],
ARG	507	NE	1	1	1[O],
GLY	508	CA	9	1	7[O], 2[P],
GLY	508	N	6	1	2[P], 4[O],
GLY	508	C	12	1	2[C], 2[P], 8[O],
GLY	508	O	13	1	3[C], 8[O], 2[P],
THR	509	O	6	1	4[O], 2[P],
THR	509	CG2	2	1	2[O],
THR	509	CB	1	1	1[O],
THR	509	OG1	1	1	1[O],
THR	509	C	12	1	7[O], 2[P], 3[C],
THR	509	CA	11	1	7[O], 2[P], 2[C],
THR	509	N	9	1	2[P], 7[O],
ASP	510	C	9	1	5[O], 1[P], 3[C],
ASP	510	N	14	1	4[C], 2[P], 8[O],
ASP	510	CG	19	1	2[P], 10[O], 1[N], 6[C],
ASP	510	CB	17	1	5[C], 2[P], 10[O],
ASP	510	O	8	1	5[O], 3[C],
ASP	510	OD1	19	1	6[C], 1[N], 2[P], 10[O],
ASP	510	CA	15	1	9[O], 2[P], 4[C],
ASP	510	OD2	21	1	7[C], 2[N], 2[P], 10[O],
ILE	511	O	2	1	1[C], 1[O],
ILE	511	N	5	1	2[C], 3[O],
ILE	511	C	1	1	1[O],
ILE	512	CD1	7	1	4[C], 3[O],
ILE	512	CG1	8	1	5[C], 3[O],
ILE	512	CB	1	1	1[O],
ILE	512	N	1	1	1[O],
ARG	572	NE	1	1	1[O],
ARG	572	CD	1	1	1[O],
ARG	572	CZ	3	1	1[P], 2[O],
ARG	575	CZ	16	1	2[N], 5[O], 9[C],
ARG	575	CG	8	1	4[C], 4[O],
ARG	575	O	1	1	1[O],
ARG	575	CB	4	1	2[C], 2[O],
ARG	575	C	1	1	1[O],
ARG	575	CD	9	1	5[C], 4[O],
ARG	575	NE	15	1	7[C], 2[N], 6[O],
GLN	576	NE2	18	1	5[N], 3[O], 10[C],
GLN	576	OE1	13	1	1[O], 5[N], 7[C],
GLN	576	CD	14	1	8[C], 1[O], 5[N],
GLN	576	CB	1	1	1[O],
GLN	576	CG	1	1	1[O],
Total = 211


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