Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: 5AC_B_4(3CL8) / Model_14(3CL8/B) = [3.4]	Download	257.18	29.71	MQADFLNFYEKLNKRRAIVSESYLSGAELIKQIQKSPYSRDLIGYHGQPPEVKWPNNAKVAVQFVLNYEEGGEKHIEHGDEGSEQFLSEIIGAASYPAKHMSMDSMYEYGSRAGFWRIHSEFQRRKLPMTIFGVAMALVRNPYIVEAIKQADYDVVSHGCRWLHYQETDLEVEEQHMEQALSVLENLFGNKTIGWYTGRDSPNTRQLLAEFPQIQYDSDYYGDDLPFWTTLTDTAGASRPHLIIPYTLECNDMKFCSPGGFNSSEQFFQYLKDSFDVLYAEGETAPKMMSIGMHCRILGRPGRFKALQRFLDYIEMHDRVWVCRRQDIAEYWYKNHINQ
Consensus [pKd Mean = 3.40]	-	257 (s=0)	29 (s=0)	MQADFLNFYEKLNKRRAIVSESYLSGAELIKQIQKSPYSRDLIGYHGQPPEVKWPNNAKVAVQFVLNYEEGGEKHIEHGDEGSEQFLSEIIGAASYPAKHMSMDSMYEYGSRAGFWRIHSEFQRRKLPMTIFGVAMALVRNPYIVEAIKQADYDVVSHGCRWLHYQETDLEVEEQHMEQALSVLENLFGNKTIGWYTGRDSPNTRQLLAEFPQIQYDSDYYGDDLPFWTTLTDTAGASRPHLIIPYTLECNDMKFCSPGGFNSSEQFFQYLKDSFDVLYAEGETAPKMMSIGMHCRILGRPGRFKALQRFLDYIEMHDRVWVCRRQDIAEYWYKNHINQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	65	CG1	1	1	1[N],
ASN	67	CA	3	1	1[N], 1[O], 1[C],
ASN	67	N	2	1	1[O], 1[N],
ASN	67	CB	5	1	2[N], 2[C], 1[O],
ASN	67	ND2	5	1	2[N], 1[O], 2[C],
ASN	67	C	1	1	1[O],
ASN	67	OD1	8	1	4[N], 1[O], 3[C],
ASN	67	CG	6	1	2[N], 1[O], 3[C],
TYR	68	N	1	1	1[O],
GLU	69	OE1	8	1	4[N], 3[C], 1[O],
GLU	69	CB	6	1	3[C], 1[O], 2[N],
GLU	69	OE2	8	1	4[N], 1[O], 3[C],
GLU	69	CA	1	1	1[O],
GLU	69	N	1	1	1[O],
GLU	69	CG	8	1	3[C], 1[O], 4[N],
GLU	69	CD	8	1	4[N], 1[O], 3[C],
PHE	86	CA	1	1	1[N],
PHE	86	CZ	8	1	3[C], 1[O], 4[N],
PHE	86	C	2	1	1[N], 1[O],
PHE	86	CE1	6	1	2[N], 1[O], 3[C],
PHE	86	O	2	1	1[O], 1[N],
PHE	86	CE2	8	1	4[N], 1[O], 3[C],
PHE	86	CD2	8	1	3[C], 1[O], 4[N],
PHE	86	CB	4	1	1[C], 1[O], 2[N],
PHE	86	CG	7	1	3[N], 3[C], 1[O],
PHE	86	CD1	5	1	2[N], 1[O], 2[C],
LEU	87	CD2	5	1	2[N], 2[C], 1[O],
LEU	87	CB	5	1	2[C], 1[O], 2[N],
LEU	87	CD1	8	1	3[C], 1[O], 4[N],
LEU	87	N	2	1	1[N], 1[O],
LEU	87	CA	2	1	1[N], 1[O],
LEU	87	CG	7	1	2[C], 1[O], 4[N],
PHE	132	CZ	1	1	1[N],
PHE	132	CG	4	1	2[N], 1[C], 1[O],
PHE	132	CD2	6	1	2[N], 1[O], 3[C],
PHE	132	CE2	5	1	2[C], 1[O], 2[N],
PHE	132	CB	5	1	2[N], 2[C], 1[O],
VAL	134	CG2	4	1	1[N], 2[C], 1[O],
HIS	158	CB	6	1	1[O], 3[C], 2[N],
HIS	158	NE2	8	1	1[O], 3[C], 4[N],
HIS	158	ND1	8	1	4[N], 1[O], 3[C],
HIS	158	C	2	1	1[N], 1[C],
HIS	158	CG	7	1	3[C], 1[O], 3[N],
HIS	158	CA	2	1	1[N], 1[C],
HIS	158	O	5	1	3[C], 2[N],
HIS	158	CD2	8	1	1[O], 3[C], 4[N],
HIS	158	CE1	8	1	4[N], 1[O], 3[C],
ARG	161	C	2	1	1[N], 1[C],
ARG	161	O	3	1	2[N], 1[C],
TRP	162	CE2	8	1	1[O], 3[C], 4[N],
TRP	162	CG	8	1	4[N], 3[C], 1[O],
TRP	162	CD1	8	1	4[N], 3[C], 1[O],
TRP	162	CB	7	1	3[N], 1[O], 3[C],
TRP	162	CZ3	8	1	4[N], 1[O], 3[C],
TRP	162	CD2	8	1	4[N], 1[O], 3[C],
TRP	162	NE1	8	1	1[O], 3[C], 4[N],
TRP	162	N	3	1	2[N], 1[C],
TRP	162	CZ2	8	1	4[N], 1[O], 3[C],
TRP	162	C	5	1	2[C], 3[N],
TRP	162	CE3	8	1	4[N], 3[C], 1[O],
TRP	162	CA	5	1	2[C], 1[O], 2[N],
TRP	162	O	5	1	3[N], 2[C],
LEU	163	C	5	1	3[N], 2[C],
LEU	163	O	5	1	2[C], 3[N],
LEU	163	CA	3	1	2[N], 1[C],
LEU	163	N	4	1	2[N], 2[C],
LEU	163	CB	1	1	1[C],
HIS	164	CB	2	1	1[N], 1[C],
HIS	164	CD2	2	1	1[C], 1[N],
HIS	164	CA	3	1	2[N], 1[C],
HIS	164	CG	2	1	1[N], 1[C],
HIS	164	C	2	1	1[C], 1[N],
HIS	164	N	3	1	2[N], 1[C],
HIS	164	NE2	1	1	1[N],
TYR	165	CE1	1	1	1[C],
TYR	165	N	2	1	1[C], 1[N],
TYR	165	CD1	2	1	1[C], 1[N],
TYR	196	CG	7	1	1[O], 3[C], 3[N],
TYR	196	CZ	8	1	1[O], 3[C], 4[N],
TYR	196	C	6	1	3[C], 3[N],
TYR	196	CB	5	1	3[C], 2[N],
TYR	196	CA	2	1	1[C], 1[N],
TYR	196	O	6	1	3[N], 3[C],
TYR	196	CE1	8	1	4[N], 3[C], 1[O],
TYR	196	CD1	7	1	3[N], 1[O], 3[C],
TYR	196	CD2	8	1	4[N], 3[C], 1[O],
TYR	196	CE2	8	1	4[N], 1[O], 3[C],
THR	197	CA	6	1	3[C], 3[N],
THR	197	O	8	1	1[O], 3[C], 4[N],
THR	197	CG2	4	1	2[N], 2[C],
THR	197	CB	4	1	2[C], 2[N],
THR	197	C	8	1	4[N], 1[O], 3[C],
THR	197	N	5	1	2[C], 3[N],
THR	197	OG1	2	1	1[C], 1[N],
GLY	198	O	7	1	3[C], 4[N],
GLY	198	N	8	1	3[C], 1[O], 4[N],
GLY	198	C	8	1	1[O], 3[C], 4[N],
GLY	198	CA	8	1	4[N], 1[O], 3[C],
ARG	199	CZ	8	1	4[N], 1[O], 3[C],
ARG	199	N	8	1	4[N], 3[C], 1[O],
ARG	199	CB	6	1	3[N], 3[C],
ARG	199	NE	8	1	1[O], 3[C], 4[N],
ARG	199	O	5	1	2[C], 3[N],
ARG	199	CG	8	1	3[C], 1[O], 4[N],
ARG	199	CA	7	1	3[C], 4[N],
ARG	199	C	5	1	3[N], 2[C],
ARG	199	CD	8	1	4[N], 3[C], 1[O],
ASP	200	N	3	1	1[C], 2[N],
ASP	200	CA	2	1	1[C], 1[N],
ASP	219	CG	2	1	1[C], 1[N],
ASP	219	OD1	5	1	3[N], 2[C],
TYR	221	CE2	1	1	1[N],
TYR	221	CZ	7	1	4[N], 3[C],
TYR	221	CD1	1	1	1[N],
TYR	221	CE1	3	1	1[N], 2[C],
TYR	246	CZ	5	1	2[N], 2[C], 1[O],
TYR	246	CD2	5	1	2[N], 1[O], 2[C],
TYR	246	CD1	1	1	1[N],
TYR	246	CB	1	1	1[N],
TYR	246	CG	2	1	1[C], 1[N],
TYR	246	CE1	3	1	1[C], 1[O], 1[N],
TYR	246	CE2	8	1	1[O], 3[C], 4[N],
THR	247	O	3	1	1[O], 1[C], 1[N],
THR	247	N	1	1	1[N],
THR	247	C	1	1	1[N],
LEU	248	CD2	8	1	4[N], 3[C], 1[O],
LEU	248	CG	4	1	2[N], 2[C],
LEU	248	CB	2	1	2[N],
LEU	248	CA	1	1	1[N],
LEU	248	CD1	3	1	2[N], 1[C],
LEU	248	N	1	1	1[N],
ASN	251	ND2	5	1	2[C], 1[O], 2[N],
ASN	251	CG	5	1	2[C], 1[O], 2[N],
ASN	251	CB	3	1	1[N], 1[O], 1[C],
ASN	251	OD1	5	1	1[O], 2[C], 2[N],
ASP	252	OD1	2	1	1[N], 1[O],
MET	253	CE	8	1	3[C], 1[O], 4[N],
MET	253	SD	7	1	4[N], 2[C], 1[O],
MET	253	CG	5	1	1[O], 2[C], 2[N],
MET	253	CB	5	1	2[N], 2[C], 1[O],
MET	253	CA	4	1	2[N], 1[C], 1[O],
MET	253	N	3	1	1[N], 1[O], 1[C],
GLY	292	CA	1	1	1[N],
GLY	292	C	1	1	1[N],
MET	293	N	2	1	1[O], 1[N],
MET	293	C	2	1	1[N], 1[O],
MET	293	O	3	1	1[O], 1[C], 1[N],
HIS	294	CA	1	1	1[O],
HIS	294	N	1	1	1[O],
HIS	294	CB	3	1	1[N], 1[O], 1[C],
HIS	294	ND1	5	1	2[N], 1[O], 2[C],
HIS	294	CG	5	1	2[N], 2[C], 1[O],
HIS	294	CE1	6	1	3[N], 2[C], 1[O],
HIS	294	CD2	8	1	4[N], 1[O], 3[C],
HIS	294	NE2	8	1	4[N], 3[C], 1[O],
ARG	296	CZ	2	1	1[C], 1[O],
ARG	296	NE	1	1	1[O],
ILE	297	CD1	1	1	1[O],
Total = 158


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