Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C8_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C8_S1
Complex: FMN_A_8(2O12) / Model_5(2O12/A) = [7.5]	Download	1117.17	14.00	MRYMTAGESHGPELTAIIEGLPAGLPLSEEEINHELARRQAGYGRGGRMKIEKDRVRITSGIRHGKTIGSPVTLVVENKDWKNWTTVMSVAEVPEKDQSLRRVARPRPGHADLVGGMKYHHRDLRNVLERSSARETTMRVAIGAIAKKILEELDIIVAGHVICLGGIQAEIPGNISIQEIKEISEASEVRVVDPAVEQRIKDLIDQTKKNGDTIGGIVEVLVGGVPAGLGSYVQWDTKLDAKIAQAVVSINAFKGVEFGVGFTSGSLPGSEVMDEILWEEERGYFRRTNNLGGFEGGMTNGEPLVIRGVMKPIPTLYKPLQSVDIDTKEPYKASVERSDSTAVPAASVVAENVVATVVATELLSKFPSDSLVELKAAVKEYRDYLKHY
Complex: NCA_A_17(2QHF) / Model_6(2QHF/A) = [3.5]	Download	248.36	10.44	MRYMTAGESHGPELTAIIEGLPAGLPLSEEEINHELARRQAGYGRGGRMKIEKDRVRITSGIRHGKTIGSPVTLVVENKDWKNWTTVMSVAEVPEKDQSLRRVARPRPGHADLVGGMKYHHRDLRNVLERSSARETTMRVAIGAIAKKILEELDIIVAGHVICLGGIQAEIPGNISIQEIKEISEASEVRVVDPAVEQRIKDLIDQTKKNGDTIGGIVEVLVGGVPAGLGSYVQWDTKLDAKIAQAVVSINAFKGVEFGVGFTSGSLPGSEVMDEILWEEERGYFRRTNNLGGFEGGMTNGEPLVIRGVMKPIPTLYKPLQSVDIDTKEPYKASVERSDSTAVPAASVVAENVVATVVATELLSKFPSDSLVELKAAVKEYRDYLKHY
Consensus [pKd Mean = 5.50]	-	682 (s=434)	12 (s=1)	MRYMTAGESHGPELTAIIEGLPAGLPLSEEEINHELARRQAGYGRGGRMKIEKDRVRITSGIRHGKTIGSPVTLVVENKDWKNWTTVMSVAEVPEKDQSLRRVARPRPGHADLVGGMKYHHRDLRNVLERSSARETTMRVAIGAIAKKILEELDIIVAGHVICLGGIQAEIPGNISIQEIKEISEASEVRVVDPAVEQRIKDLIDQTKKNGDTIGGIVEVLVGGVPAGLGSYVQWDTKLDAKIAQAVVSINAFKGVEFGVGFTSGSLPGSEVMDEILWEEERGYFRRTNNLGGFEGGMTNGEPLVIRGVMKPIPTLYKPLQSVDIDTKEPYKASVERSDSTAVPAASVVAENVVATVVATELLSKFPSDSLVELKAAVKEYRDYLKHY

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	39	CD	11	2	1[O], 2[N], 8[C],
ARG	39	CG	10	2	1[O], 1[N], 8[C],
ARG	39	NE	10	2	7[C], 2[N], 1[O],
ARG	39	CZ	13	2	1[O], 2[N], 10[C],
GLN	40	NE2	1	2	1[C],
ARG	45	CG	6	2	3[C], 2[N], 1[O],
ARG	45	CZ	23	2	2[O], 5[N], 16[C],
ARG	45	NE	20	2	2[O], 14[C], 4[N],
ARG	45	CD	13	2	2[O], 2[N], 9[C],
ARG	48	CG	5	2	1[O], 1[N], 3[C],
ARG	48	CD	5	2	3[C], 1[N], 1[O],
ARG	48	NE	5	2	3[C], 1[N], 1[O],
ARG	48	CZ	5	2	1[O], 1[N], 3[C],
MET	49	CE	1	2	1[N],
MET	49	SD	3	2	1[O], 1[N], 1[C],
MET	49	CG	3	2	1[C], 1[N], 1[O],
ARG	107	CZ	11	2	2[N], 6[C], 3[O],
ARG	107	NE	5	2	1[O], 2[N], 2[C],
ARG	107	CD	4	2	1[O], 2[N], 1[C],
ARG	107	CG	2	2	1[O], 1[C],
HIS	110	ND1	21	2	1[P], 3[N], 10[C], 7[O],
HIS	110	NE2	24	2	12[C], 4[N], 7[O], 1[P],
HIS	110	CE1	25	2	8[O], 4[N], 12[C], 1[P],
HIS	110	CD2	24	2	1[P], 11[C], 4[N], 8[O],
HIS	110	CG	20	2	7[O], 3[N], 9[C], 1[P],
ASP	112	OD1	3	2	1[O], 2[C],
VAL	127	CG1	1	2	1[O],
SER	131	OG	8	2	4[O], 4[C],
SER	132	OG	20	2	4[N], 12[C], 4[O],
ARG	134	CD	1	2	1[N],
GLU	135	OE1	2	2	1[N], 1[C],
THR	136	OG1	18	2	3[N], 14[C], 1[O],
THR	136	CG2	19	2	3[N], 14[C], 2[O],
THR	137	OG1	2	2	1[N], 1[C],
ARG	139	CZ	2	2	1[N], 1[C],
ARG	139	CD	3	2	1[N], 2[C],
ARG	139	NE	4	2	3[C], 1[N],
VAL	140	CG2	2	2	1[C], 1[N],
THR	213	CG2	4	2	1[O], 1[N], 2[C],
THR	213	OG1	1	2	1[O],
VAL	248	CG2	1	2	1[O],
ILE	250	CD1	5	2	4[C], 1[N],
ILE	250	CG2	17	2	1[O], 2[N], 14[C],
ILE	250	CG1	6	2	5[C], 1[N],
ASN	251	ND2	34	2	21[C], 5[N], 7[O], 1[P],
ASN	251	OD1	28	2	1[P], 7[O], 3[N], 17[C],
ASN	251	CG	34	2	4[N], 21[C], 8[O], 1[P],
PHE	253	CD2	6	2	1[O], 1[N], 4[C],
PHE	253	CZ	11	2	1[N], 10[C],
PHE	253	CG	9	2	6[C], 1[N], 2[O],
PHE	253	CE2	7	2	6[C], 1[N],
PHE	253	CE1	12	2	11[C], 1[N],
PHE	253	CD1	12	2	2[O], 1[N], 9[C],
LYS	254	CD	7	2	1[P], 5[O], 1[C],
LYS	254	CE	5	2	4[O], 1[P],
LYS	254	CG	5	2	1[P], 4[O],
LYS	254	NZ	6	2	1[P], 1[C], 4[O],
MET	310	CE	32	2	5[O], 6[N], 21[C],
MET	310	SD	22	2	4[N], 17[C], 1[O],
MET	310	CG	21	2	17[C], 2[N], 2[O],
LYS	311	CD	13	2	2[N], 5[C], 5[O], 1[P],
LYS	311	CG	16	2	1[P], 5[O], 2[N], 8[C],
LYS	311	CE	18	2	7[C], 2[N], 8[O], 1[P],
LYS	311	NZ	16	2	5[C], 2[N], 8[O], 1[P],
ILE	313	CG2	28	2	6[N], 17[C], 5[O],
ILE	313	CG1	32	2	5[O], 6[N], 21[C],
ILE	313	CD1	34	2	22[C], 6[N], 6[O],
PRO	314	CG	25	2	1[P], 4[N], 12[C], 8[O],
PRO	314	CD	26	2	4[N], 14[C], 7[O], 1[P],
THR	315	CG2	8	2	2[O], 2[N], 4[C],
THR	315	OG1	16	2	4[O], 4[N], 8[C],
GLU	336	CG	3	2	1[O], 1[N], 1[C],
ARG	337	CZ	15	2	9[C], 4[N], 2[O],
ARG	337	CG	13	2	3[O], 6[C], 4[N],
ARG	337	NE	15	2	10[C], 3[N], 2[O],
ARG	337	CD	18	2	11[C], 4[N], 3[O],
SER	338	OG	8	2	4[C], 2[N], 2[O],
ASP	339	OD2	20	2	2[O], 13[C], 5[N],
ASP	339	OD1	8	2	2[O], 2[N], 4[C],
ASP	339	CG	13	2	2[O], 8[C], 3[N],
VAL	349	CG1	13	2	11[C], 2[N],
VAL	349	CG2	15	2	1[O], 12[C], 2[N],
Total = 82


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