Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C8_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 C8_S1
Complex: PAO_D_4(1OTH) / Model_19(1OTH/A) = [7.5]	Download	499.23	25.39	MFNMKESVFQGRSLLAEKDFTKEELQYLIDFSEHLKDLKKRGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESTEDTAKVLGRMFDGIEFRGFSQKMVEELAEFSGVPVWNGLTDEWHPTQMIADFLTIQENFGTVEGITVAYCGDGRNNMANSLLVTGAILGANMRIVAPKELQPEEEIVKMAEGFAEKSGAQLMITDDVDKGVDGADVLYSDVWVSMGEEDKFEERIKLLKPYQINMEMVEKTHNTDRLIFLHCLPAFHDTNTVYGEQMKERFGITEMEVTDEVFRSKYARQFDQAENRMHSIKAIMAATLGNLFIPRV
Complex: PSQ_D_4(1DUV) / Model_10(1DUV/G) = [6.9]	Download	466.77	23.04	MFNMKESVFQGRSLLAEKDFTKEELQYLIDFSEHLKDLKKRGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESTEDTAKVLGRMFDGIEFRGFSQKMVEELAEFSGVPVWNGLTDEWHPTQMIADFLTIQENFGTVEGITVAYCGDGRNNMANSLLVTGAILGANMRIVAPKELQPEEEIVKMAEGFAEKSGAQLMITDDVDKGVDGADVLYSDVWVSMGEEDKFEERIKLLKPYQINMEMVEKTHNTDRLIFLHCLPAFHDTNTVYGEQMKERFGITEMEVTDEVFRSKYARQFDQAENRMHSIKAIMAATLGNLFIPRV
Complex: CP_A_4(4JFR) / Model_4(4JFR/A) = [4.7]	Download	257.44	27.80	MFNMKESVFQGRSLLAEKDFTKEELQYLIDFSEHLKDLKKRGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESTEDTAKVLGRMFDGIEFRGFSQKMVEELAEFSGVPVWNGLTDEWHPTQMIADFLTIQENFGTVEGITVAYCGDGRNNMANSLLVTGAILGANMRIVAPKELQPEEEIVKMAEGFAEKSGAQLMITDDVDKGVDGADVLYSDVWVSMGEEDKFEERIKLLKPYQINMEMVEKTHNTDRLIFLHCLPAFHDTNTVYGEQMKERFGITEMEVTDEVFRSKYARQFDQAENRMHSIKAIMAATLGNLFIPRV
Complex: CIR_B_11(4JQO) / Model_26(4JQO/B) = [3.6]	Download	456.29	24.86	MFNMKESVFQGRSLLAEKDFTKEELQYLIDFSEHLKDLKKRGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESTEDTAKVLGRMFDGIEFRGFSQKMVEELAEFSGVPVWNGLTDEWHPTQMIADFLTIQENFGTVEGITVAYCGDGRNNMANSLLVTGAILGANMRIVAPKELQPEEEIVKMAEGFAEKSGAQLMITDDVDKGVDGADVLYSDVWVSMGEEDKFEERIKLLKPYQINMEMVEKTHNTDRLIFLHCLPAFHDTNTVYGEQMKERFGITEMEVTDEVFRSKYARQFDQAENRMHSIKAIMAATLGNLFIPRV
Consensus [pKd Mean = 5.68]	-	419 (s=95)	25 (s=1)	MFNMKESVFQGRSLLAEKDFTKEELQYLIDFSEHLKDLKKRGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESTEDTAKVLGRMFDGIEFRGFSQKMVEELAEFSGVPVWNGLTDEWHPTQMIADFLTIQENFGTVEGITVAYCGDGRNNMANSLLVTGAILGANMRIVAPKELQPEEEIVKMAEGFAEKSGAQLMITDDVDKGVDGADVLYSDVWVSMGEEDKFEERIKLLKPYQINMEMVEKTHNTDRLIFLHCLPAFHDTNTVYGEQMKERFGITEMEVTDEVFRSKYARQFDQAENRMHSIKAIMAATLGNLFIPRV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	57	CE1	7	4	1[P], 6[O],
PHE	57	CZ	7	4	4[O], 1[S], 2[P],
PHE	57	CD2	6	4	1[P], 1[S], 4[O],
PHE	57	CG	2	4	2[O],
PHE	57	CE2	11	4	1[S], 9[O], 1[P],
PHE	57	CD1	3	4	2[O], 1[P],
LYS	59	NZ	17	4	6[O], 3[N], 8[C],
LYS	59	CG	9	4	6[O], 3[C],
LYS	59	CD	11	4	5[C], 6[O],
LYS	59	CE	9	4	6[O], 3[C],
THR	60	OG1	19	4	2[P], 12[O], 2[C], 2[N], 1[S],
THR	60	CG2	2	4	2[O],
SER	61	OG	32	4	14[O], 1[S], 7[N], 7[C], 3[P],
THR	62	OG1	15	4	1[S], 1[C], 1[N], 10[O], 2[P],
THR	62	CG2	15	4	10[O], 1[C], 1[S], 1[N], 2[P],
ARG	63	NE	36	4	3[P], 11[C], 1[S], 7[N], 14[O],
ARG	63	CD	34	4	14[O], 1[S], 9[C], 7[N], 3[P],
ARG	63	CZ	34	4	3[P], 14[O], 1[S], 9[C], 7[N],
ARG	63	CG	31	4	14[O], 1[S], 6[C], 7[N], 3[P],
THR	64	OG1	36	4	14[O], 1[S], 11[C], 7[N], 3[P],
THR	64	CG2	30	4	3[P], 14[O], 1[S], 5[C], 7[N],
ARG	65	CG	3	4	3[O],
SER	66	OG	6	4	1[S], 5[O],
GLU	110	OE2	1	4	1[O],
ARG	112	CD	36	4	18[O], 4[N], 10[C], 1[S], 3[P],
ARG	112	CZ	50	4	3[P], 20[O], 1[S], 7[N], 19[C],
ARG	112	CG	15	4	2[P], 1[S], 1[C], 11[O],
ARG	112	NE	45	4	3[P], 18[O], 1[S], 16[C], 7[N],
LEU	134	CD1	50	4	3[P], 10[N], 1[S], 19[C], 17[O],
LEU	134	CG	50	4	3[P], 19[C], 1[S], 10[N], 17[O],
LEU	134	CD2	38	4	6[N], 17[C], 14[O], 1[P],
ASP	136	CG	3	4	3[O],
ASP	136	OD1	8	4	3[C], 5[O],
HIS	139	ND1	42	4	8[N], 1[S], 16[C], 14[O], 3[P],
HIS	139	CD2	50	4	19[C], 1[S], 10[N], 17[O], 3[P],
HIS	139	CE1	43	4	15[O], 1[S], 8[N], 16[C], 3[P],
HIS	139	CG	44	4	13[O], 10[N], 19[C], 2[P],
HIS	139	NE2	53	4	3[P], 20[O], 1[S], 19[C], 10[N],
THR	141	OG1	12	4	5[O], 3[N], 3[C], 1[P],
GLN	142	NE2	27	4	7[N], 10[C], 8[O], 2[P],
GLN	142	OE1	33	4	11[O], 1[S], 12[C], 7[N], 2[P],
GLN	142	CD	32	4	8[O], 1[S], 13[C], 7[N], 3[P],
GLN	142	CG	26	4	1[P], 13[C], 7[N], 5[O],
ASP	146	OD2	3	4	3[N],
ASP	146	OD1	3	4	3[N],
TYR	164	CZ	2	4	2[N],
TYR	164	CE1	2	4	2[N],
ASP	167	OD2	10	4	2[O], 5[C], 3[N],
ASP	167	CG	3	4	3[N],
ARG	169	CZ	1	4	1[N],
ASN	170	CG	21	4	12[C], 3[N], 6[O],
ASN	170	OD1	18	4	5[O], 3[N], 10[C],
ASN	170	ND2	22	4	6[O], 3[N], 13[C],
ASN	171	CG	29	4	7[O], 6[N], 16[C],
ASN	171	ND2	32	4	6[N], 16[C], 10[O],
ASN	171	OD1	30	4	8[O], 16[C], 6[N],
MET	172	CG	36	4	1[P], 9[O], 17[C], 9[N],
MET	172	CE	31	4	16[C], 9[N], 5[O], 1[P],
MET	172	SD	37	4	8[O], 9[N], 19[C], 1[P],
TYR	233	CE1	1	4	1[C],
TYR	233	CZ	4	4	1[C], 3[N],
ASP	235	CG	32	4	6[O], 17[C], 9[N],
ASP	235	OD2	32	4	17[C], 8[N], 7[O],
ASP	235	OD1	37	4	8[O], 9[N], 19[C], 1[P],
VAL	236	CG1	21	4	4[O], 4[N], 13[C],
VAL	236	CG2	23	4	5[O], 13[C], 5[N],
VAL	238	CG1	3	4	3[O],
SER	239	OG	24	4	6[O], 3[N], 15[C],
MET	240	CE	53	4	20[O], 1[S], 19[C], 10[N], 3[P],
MET	240	SD	48	4	1[S], 7[N], 18[C], 19[O], 3[P],
MET	240	CG	32	4	1[P], 9[O], 15[C], 6[N], 1[S],
GLU	242	OE1	10	4	4[O], 2[N], 4[C],
GLU	242	CG	9	4	6[O], 3[C],
GLU	242	OE2	10	4	2[N], 4[C], 4[O],
GLU	242	CD	12	4	6[O], 2[N], 4[C],
GLU	243	OE2	1	4	1[O],
HIS	276	ND1	16	4	10[C], 6[N],
HIS	276	CE1	19	4	11[C], 8[N],
CYS	277	SG	46	4	10[N], 19[C], 14[O], 3[P],
LEU	278	CG	18	4	2[P], 7[N], 5[C], 4[O],
LEU	278	CD2	5	4	4[N], 1[C],
LEU	278	CD1	12	4	3[C], 4[N], 4[O], 1[P],
PRO	279	CD	53	4	20[O], 1[S], 10[N], 19[C], 3[P],
PRO	279	CG	47	4	17[O], 1[S], 7[N], 19[C], 3[P],
PHE	281	CE1	1	4	1[O],
GLN	318	CG	3	4	3[N],
GLN	318	CD	3	4	3[N],
GLN	318	NE2	2	4	2[N],
GLN	318	OE1	2	4	1[C], 1[N],
ARG	322	CG	25	4	10[O], 1[S], 7[N], 4[C], 3[P],
ARG	322	CZ	34	4	3[P], 9[C], 1[S], 7[N], 14[O],
ARG	322	CD	25	4	3[P], 8[O], 1[S], 6[C], 7[N],
ARG	322	NE	27	4	3[P], 7[N], 1[S], 6[C], 10[O],
ILE	326	CD1	5	4	5[O],
Total = 94


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