Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: PEP_A_4(1XUZ) / Model_2(1XUZ/A) = [4.0]	Download	322.09	6.00	MKLLKRQILRRRRHFMIFNQDEIYVIAEIGVNHNGSVDLAKELILKAKDCGANAVKFQTFKADSLLSDQTEMAAYQKENTGSSQSQLELVKSLELTYEQTEEIKKFCDEQKITFISTPFDSDSLKFLVNEIDVPYLKVSSADISNLPFLYEIACSKKHVILSTGTASLGDIEQALSVFAFVIDKGTEVQPSQQLFREAYSKISVRKQLKQQVSILHCVTQYPALFEESNLKAISTLKNVFDLATGFSDHTLDEYAAVISVSLGARIFEKHITLDKTMAGPDHAASMEPNEFKHYVEILHKTHAALGDGIKFMLEQESDNYYLVRRSIVAKTDIAEGELLTADNITTKRAGRVCLEPNKYWDVIGTKAKRSFKKNDFIEI
Consensus [pKd Mean = 4.00]	-	322 (s=0)	6 (s=0)	MKLLKRQILRRRRHFMIFNQDEIYVIAEIGVNHNGSVDLAKELILKAKDCGANAVKFQTFKADSLLSDQTEMAAYQKENTGSSQSQLELVKSLELTYEQTEEIKKFCDEQKITFISTPFDSDSLKFLVNEIDVPYLKVSSADISNLPFLYEIACSKKHVILSTGTASLGDIEQALSVFAFVIDKGTEVQPSQQLFREAYSKISVRKQLKQQVSILHCVTQYPALFEESNLKAISTLKNVFDLATGFSDHTLDEYAAVISVSLGARIFEKHITLDKTMAGPDHAASMEPNEFKHYVEILHKTHAALGDGIKFMLEQESDNYYLVRRSIVAKTDIAEGELLTADNITTKRAGRVCLEPNKYWDVIGTKAKRSFKKNDFIEI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	28	CD	6	1	2[C], 4[O],
GLU	28	OE2	7	1	4[O], 3[C],
GLU	28	OE1	6	1	2[C], 4[O],
GLU	28	CG	3	1	1[C], 2[O],
LYS	56	CD	3	1	1[C], 2[O],
LYS	56	CG	1	1	1[O],
LYS	56	CE	5	1	3[O], 2[C],
LYS	56	NZ	6	1	3[O], 3[C],
PHE	57	O	3	1	2[O], 1[C],
GLN	58	CG	4	1	2[C], 2[O],
GLN	58	CB	1	1	1[O],
GLN	58	CA	1	1	1[O],
GLN	58	NE2	5	1	2[O], 3[C],
GLN	58	CD	5	1	2[O], 3[C],
GLN	58	OE1	4	1	3[C], 1[O],
THR	117	C	2	1	2[O],
THR	117	CG2	6	1	3[O], 3[C],
THR	117	CA	3	1	2[O], 1[C],
THR	117	N	2	1	2[O],
THR	117	CB	5	1	3[C], 2[O],
THR	117	OG1	6	1	3[O], 3[C],
THR	117	O	1	1	1[O],
PHE	119	CE1	3	1	1[C], 2[O],
PHE	119	CZ	5	1	2[O], 3[C],
PHE	119	CD2	2	1	1[C], 1[O],
PHE	119	CG	1	1	1[O],
PHE	119	CE2	5	1	3[C], 2[O],
PHE	119	CD1	1	1	1[O],
LYS	137	C	1	1	1[O],
LYS	137	CA	1	1	1[O],
LYS	137	CE	8	1	1[P], 2[C], 5[O],
LYS	137	CD	5	1	3[O], 2[C],
LYS	137	CG	5	1	2[C], 3[O],
LYS	137	NZ	10	1	6[O], 1[P], 3[C],
LYS	137	O	1	1	1[O],
LYS	137	CB	2	1	1[C], 1[O],
VAL	138	O	7	1	1[P], 2[C], 4[O],
VAL	138	C	5	1	2[O], 3[C],
VAL	138	CA	1	1	1[O],
VAL	138	N	1	1	1[O],
SER	139	CB	10	1	6[O], 3[C], 1[P],
SER	139	O	4	1	2[O], 2[C],
SER	139	CA	10	1	6[O], 3[C], 1[P],
SER	139	C	8	1	4[O], 3[C], 1[P],
SER	139	N	8	1	4[O], 3[C], 1[P],
SER	139	OG	8	1	4[O], 3[C], 1[P],
SER	140	N	9	1	5[O], 3[C], 1[P],
SER	140	CA	6	1	3[O], 2[C], 1[P],
SER	140	C	2	1	1[O], 1[C],
SER	140	OG	7	1	1[P], 2[C], 4[O],
SER	140	O	1	1	1[O],
SER	140	CB	7	1	4[O], 2[C], 1[P],
ALA	141	N	3	1	2[C], 1[O],
ALA	141	CB	1	1	1[C],
SER	162	CA	4	1	1[P], 3[O],
SER	162	O	1	1	1[O],
SER	162	C	2	1	2[O],
SER	162	OG	9	1	1[P], 3[C], 5[O],
SER	162	CB	8	1	5[O], 2[C], 1[P],
SER	162	N	2	1	2[O],
THR	163	N	1	1	1[O],
GLY	164	N	1	1	1[O],
GLY	164	CA	1	1	1[O],
LEU	215	CB	1	1	1[O],
LEU	215	CD1	1	1	1[O],
CYS	217	CA	1	1	1[O],
CYS	217	SG	5	1	4[O], 1[P],
CYS	217	CB	4	1	3[O], 1[P],
THR	219	CG2	5	1	1[C], 1[P], 3[O],
THR	219	CB	2	1	2[O],
TYR	221	CZ	1	1	1[O],
TYR	221	CE2	1	1	1[O],
SER	247	N	1	1	1[O],
SER	247	O	1	1	1[O],
SER	247	CB	5	1	4[O], 1[P],
SER	247	CA	3	1	2[O], 1[P],
SER	247	C	1	1	1[O],
SER	247	OG	6	1	1[P], 1[C], 4[O],
ASP	248	N	1	1	1[O],
HIS	249	CE1	5	1	1[P], 4[O],
HIS	249	CG	1	1	1[O],
HIS	249	NE2	6	1	4[O], 1[C], 1[P],
HIS	249	ND1	4	1	1[P], 3[O],
HIS	249	CD2	2	1	1[O], 1[P],
GLU	268	CG	1	1	1[O],
GLU	268	CB	1	1	1[O],
GLU	268	OE1	6	1	3[O], 2[C], 1[P],
GLU	268	CD	7	1	1[P], 2[C], 4[O],
GLU	268	OE2	10	1	6[O], 3[C], 1[P],
HIS	270	CD2	1	1	1[O],
HIS	270	NE2	4	1	1[P], 1[C], 2[O],
HIS	270	CE1	2	1	2[O],
Total = 92


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