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: IMD_B_6(1WKQ) / Model_21(1WKQ/B) = [4.2]	Download	176.96	-1.00	MKANQEFLRQAIELAYNNIEKGGRPFGAVIVKDGKVIASGVNQILTTNDPTAHAELLAIRAASQVLGTANLEGCSVFASGHPCPMCMAAMRLAGIKTVNYAYSNEDGAPFGLSTAEIYADLVKPFAEQSMKIEYVPVRFEDRTDLYVFWKNYQAKQSGLK
Consensus [pKd Mean = 4.20]	-	176 (s=0)	-1 (s=0)	MKANQEFLRQAIELAYNNIEKGGRPFGAVIVKDGKVIASGVNQILTTNDPTAHAELLAIRAASQVLGTANLEGCSVFASGHPCPMCMAAMRLAGIKTVNYAYSNEDGAPFGLSTAEIYADLVKPFAEQSMKIEYVPVRFEDRTDLYVFWKNYQAKQSGLK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLY	23	C	1	1	1[N],
ARG	24	N	3	1	2[C], 1[N],
ARG	24	CD	5	1	2[N], 3[C],
ARG	24	CZ	5	1	3[C], 2[N],
ARG	24	O	3	1	2[C], 1[N],
ARG	24	CG	5	1	3[C], 2[N],
ARG	24	NE	5	1	3[C], 2[N],
ARG	24	CA	5	1	3[C], 2[N],
ARG	24	C	5	1	2[N], 3[C],
ARG	24	CB	5	1	2[N], 3[C],
PRO	25	CG	5	1	2[N], 3[C],
PRO	25	CD	5	1	3[C], 2[N],
PRO	25	O	5	1	2[N], 3[C],
PRO	25	N	5	1	3[C], 2[N],
PRO	25	CA	5	1	3[C], 2[N],
PRO	25	C	5	1	2[N], 3[C],
PRO	25	CB	3	1	1[N], 2[C],
PHE	26	CD2	5	1	3[C], 2[N],
PHE	26	CD1	5	1	2[N], 3[C],
PHE	26	CZ	5	1	3[C], 2[N],
PHE	26	O	3	1	2[C], 1[N],
PHE	26	C	3	1	1[N], 2[C],
PHE	26	CE1	5	1	2[N], 3[C],
PHE	26	CG	5	1	3[C], 2[N],
PHE	26	CB	5	1	3[C], 2[N],
PHE	26	CE2	5	1	2[N], 3[C],
PHE	26	N	5	1	3[C], 2[N],
PHE	26	CA	5	1	2[N], 3[C],
GLY	27	N	1	1	1[C],
ASN	42	OD1	5	1	2[N], 3[C],
ASN	42	O	1	1	1[N],
ASN	42	CB	5	1	2[N], 3[C],
ASN	42	CA	4	1	3[C], 1[N],
ASN	42	ND2	5	1	2[N], 3[C],
ASN	42	CG	5	1	3[C], 2[N],
ASN	42	N	2	1	1[N], 1[C],
ASN	42	C	2	1	1[N], 1[C],
GLN	43	N	2	1	1[N], 1[C],
ILE	44	N	1	1	1[N],
ILE	44	CA	1	1	1[N],
ILE	44	CG1	5	1	2[N], 3[C],
ILE	44	CG2	1	1	1[N],
ILE	44	CB	3	1	2[C], 1[N],
ILE	44	CD1	5	1	2[N], 3[C],
PRO	50	O	3	1	1[N], 2[C],
ALA	52	C	3	1	2[C], 1[N],
ALA	52	O	3	1	1[N], 2[C],
HIS	53	C	5	1	2[N], 3[C],
HIS	53	CB	5	1	3[C], 2[N],
HIS	53	ND1	5	1	3[C], 2[N],
HIS	53	CA	5	1	2[N], 3[C],
HIS	53	CD2	5	1	2[N], 3[C],
HIS	53	O	2	1	1[N], 1[C],
HIS	53	CG	5	1	3[C], 2[N],
HIS	53	N	5	1	3[C], 2[N],
HIS	53	NE2	5	1	2[N], 3[C],
HIS	53	CE1	5	1	2[N], 3[C],
ALA	54	C	1	1	1[C],
ALA	54	CB	3	1	2[C], 1[N],
ALA	54	N	5	1	2[N], 3[C],
ALA	54	CA	3	1	2[C], 1[N],
GLU	55	OE2	5	1	3[C], 2[N],
GLU	55	CB	1	1	1[C],
GLU	55	N	3	1	1[N], 2[C],
GLU	55	CD	5	1	3[C], 2[N],
GLU	55	OE1	5	1	3[C], 2[N],
GLU	55	CG	2	1	2[C],
SER	79	OG	1	1	1[C],
GLY	80	O	2	1	2[C],
GLY	80	N	1	1	1[C],
GLY	80	C	2	1	2[C],
GLY	80	CA	2	1	2[C],
HIS	81	N	1	1	1[C],
HIS	81	O	3	1	1[N], 2[C],
HIS	81	C	3	1	1[N], 2[C],
PRO	82	C	3	1	1[N], 2[C],
PRO	82	CA	3	1	2[C], 1[N],
PRO	82	N	1	1	1[C],
PRO	82	O	1	1	1[C],
PRO	82	CB	1	1	1[C],
CYS	83	SG	5	1	3[C], 2[N],
CYS	83	CA	5	1	2[N], 3[C],
CYS	83	CB	5	1	2[N], 3[C],
CYS	83	N	5	1	2[N], 3[C],
CYS	83	O	1	1	1[C],
CYS	83	C	3	1	2[C], 1[N],
PRO	84	N	2	1	1[N], 1[C],
PRO	84	CD	2	1	1[C], 1[N],
MET	85	CE	5	1	2[N], 3[C],
CYS	86	CB	3	1	1[N], 2[C],
CYS	86	N	1	1	1[C],
CYS	86	SG	5	1	3[C], 2[N],
ASN	104	O	1	1	1[N],
GLY	107	O	3	1	2[C], 1[N],
GLY	107	CA	5	1	3[C], 2[N],
GLY	107	N	2	1	1[C], 1[N],
GLY	107	C	3	1	1[N], 2[C],
ALA	108	N	1	1	1[N],
GLY	111	C	2	1	1[N], 1[C],
GLY	111	O	1	1	1[C],
LEU	112	O	3	1	2[C], 1[N],
LEU	112	C	4	1	2[N], 2[C],
LEU	112	CB	5	1	3[C], 2[N],
LEU	112	CG	5	1	2[N], 3[C],
LEU	112	CD1	5	1	2[N], 3[C],
LEU	112	CA	5	1	2[N], 3[C],
LEU	112	N	4	1	2[C], 2[N],
LEU	112	CD2	5	1	3[C], 2[N],
SER	113	C	3	1	1[N], 2[C],
SER	113	CB	2	1	1[N], 1[C],
SER	113	CA	3	1	2[C], 1[N],
SER	113	N	5	1	2[N], 3[C],
SER	113	O	2	1	1[N], 1[C],
SER	113	OG	4	1	2[C], 2[N],
THR	114	CB	5	1	2[N], 3[C],
THR	114	OG1	5	1	3[C], 2[N],
THR	114	CA	5	1	3[C], 2[N],
THR	114	O	1	1	1[N],
THR	114	N	5	1	3[C], 2[N],
THR	114	C	2	1	1[C], 1[N],
THR	114	CG2	5	1	3[C], 2[N],
ALA	115	N	1	1	1[N],
ILE	117	CD1	2	1	1[N], 1[C],
Total = 123


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