Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: PEP_B_7(1OFA) / Model_111(1OFA/B) = [5.5]	Download	278.75	-1.08	MAFIEKGQEIDMEVIKAETQLSAEALRLKESRDRELADIISGEDDRILLVIGPCSSDNEEAVLEYARRLSALQKKVADKIFMVMRVYTAKPRTNGDGYKGLVHQPDTSKAPSLINGLQAVRQLHYRVITETGLTTADEMLYPSNLILVDDLVSYHAVGARSVEDQEHRFVASGIDAPVGMKNPTSGNLGVMFNAIYAAQNKQTFLYHGQEVETSGNPLAHVILRGAVNEYGNYMPNYYYENLLQAIERYETMGLENPFILIDTNHDNSGKQYMEQIRIVRQTLQNRDWNEKIKKTVRGFMIESYLADGRQNQPEIFGCSITDPCLGWENTEALVEEIYVTLTK
Complex: PGA_A_3(1OFO) / Model_109(1OFO/A) = [4.0]	Download	263.31	5.93	MAFIEKGQEIDMEVIKAETQLSAEALRLKESRDRELADIISGEDDRILLVIGPCSSDNEEAVLEYARRLSALQKKVADKIFMVMRVYTAKPRTNGDGYKGLVHQPDTSKAPSLINGLQAVRQLHYRVITETGLTTADEMLYPSNLILVDDLVSYHAVGARSVEDQEHRFVASGIDAPVGMKNPTSGNLGVMFNAIYAAQNKQTFLYHGQEVETSGNPLAHVILRGAVNEYGNYMPNYYYENLLQAIERYETMGLENPFILIDTNHDNSGKQYMEQIRIVRQTLQNRDWNEKIKKTVRGFMIESYLADGRQNQPEIFGCSITDPCLGWENTEALVEEIYVTLTK
Complex: GOL_B_9(1OFA) / Model_111(1OFA/B) = [3.4]	Download	314.74	-15.69	MAFIEKGQEIDMEVIKAETQLSAEALRLKESRDRELADIISGEDDRILLVIGPCSSDNEEAVLEYARRLSALQKKVADKIFMVMRVYTAKPRTNGDGYKGLVHQPDTSKAPSLINGLQAVRQLHYRVITETGLTTADEMLYPSNLILVDDLVSYHAVGARSVEDQEHRFVASGIDAPVGMKNPTSGNLGVMFNAIYAAQNKQTFLYHGQEVETSGNPLAHVILRGAVNEYGNYMPNYYYENLLQAIERYETMGLENPFILIDTNHDNSGKQYMEQIRIVRQTLQNRDWNEKIKKTVRGFMIESYLADGRQNQPEIFGCSITDPCLGWENTEALVEEIYVTLTK
Consensus [pKd Mean = 4.30]	-	285 (s=21)	-3 (s=9)	MAFIEKGQEIDMEVIKAETQLSAEALRLKESRDRELADIISGEDDRILLVIGPCSSDNEEAVLEYARRLSALQKKVADKIFMVMRVYTAKPRTNGDGYKGLVHQPDTSKAPSLINGLQAVRQLHYRVITETGLTTADEMLYPSNLILVDDLVSYHAVGARSVEDQEHRFVASGIDAPVGMKNPTSGNLGVMFNAIYAAQNKQTFLYHGQEVETSGNPLAHVILRGAVNEYGNYMPNYYYENLLQAIERYETMGLENPFILIDTNHDNSGKQYMEQIRIVRQTLQNRDWNEKIKKTVRGFMIESYLADGRQNQPEIFGCSITDPCLGWENTEALVEEIYVTLTK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	50	CG1	2	3	2[O],
CYS	54	SG	17	3	8[C], 9[O],
SER	55	OG	3	3	2[O], 1[C],
ARG	85	NE	11	3	6[O], 5[C],
ARG	85	CD	7	3	3[C], 4[O],
ARG	85	CG	6	3	2[C], 4[O],
ARG	85	CZ	12	3	5[C], 6[O], 1[P],
TYR	87	CD1	8	3	4[C], 4[O],
TYR	87	CE1	9	3	4[O], 5[C],
TYR	87	CG	9	3	5[C], 4[O],
TYR	87	CZ	13	3	8[O], 5[C],
TYR	87	CE2	17	3	10[O], 5[C], 2[P],
TYR	87	CD2	16	3	2[P], 5[C], 9[O],
LYS	90	CE	20	3	1[P], 11[O], 8[C],
LYS	90	CG	10	3	5[C], 5[O],
LYS	90	CD	15	3	8[C], 7[O],
LYS	90	NZ	23	3	2[P], 8[C], 13[O],
PRO	91	CG	24	3	14[O], 8[C], 2[P],
PRO	91	CD	24	3	2[P], 14[O], 8[C],
ARG	92	CG	5	3	2[O], 3[C],
ARG	92	CZ	6	3	3[O], 3[C],
ARG	92	NE	6	3	3[C], 3[O],
ARG	92	CD	6	3	3[C], 3[O],
THR	93	OG1	6	3	3[O], 3[C],
ASP	137	OD1	2	3	2[O],
GLU	138	CD	21	3	13[O], 6[C], 2[P],
GLU	138	CG	15	3	5[C], 8[O], 2[P],
GLU	138	OE2	20	3	2[P], 13[O], 5[C],
GLU	138	OE1	23	3	14[O], 7[C], 2[P],
LEU	140	CD2	1	3	1[O],
VAL	157	CG1	2	3	2[O],
ARG	160	NE	18	3	2[P], 10[O], 6[C],
ARG	160	CG	12	3	3[C], 7[O], 2[P],
ARG	160	CD	17	3	2[P], 5[C], 10[O],
ARG	160	CZ	21	3	11[O], 8[C], 2[P],
SER	161	OG	2	3	2[O],
LYS	181	CD	19	3	12[O], 5[C], 2[P],
LYS	181	CE	19	3	12[O], 5[C], 2[P],
LYS	181	NZ	20	3	5[C], 13[O], 2[P],
LYS	181	CG	19	3	2[P], 12[O], 5[C],
ASN	182	OD1	2	3	2[O],
ASN	182	ND2	2	3	2[O],
ASN	182	CG	2	3	2[O],
THR	184	OG1	1	3	1[O],
THR	184	CG2	9	3	2[P], 7[O],
MET	191	SD	2	3	2[O],
ILE	222	CD1	6	3	6[O],
ILE	222	CG2	7	3	1[P], 6[O],
ARG	224	CG	17	3	2[P], 10[O], 5[C],
ARG	224	CD	15	3	2[P], 3[C], 10[O],
ARG	224	CZ	18	3	11[O], 5[C], 2[P],
ARG	224	NE	17	3	2[P], 10[O], 5[C],
ASP	262	CG	18	3	4[C], 12[O], 2[P],
ASP	262	OD2	17	3	2[P], 11[O], 4[C],
ASP	262	OD1	18	3	11[O], 5[C], 2[P],
ASN	264	ND2	4	3	1[C], 3[O],
ASN	264	CG	11	3	4[C], 7[O],
ASN	264	OD1	19	3	2[P], 6[C], 11[O],
HIS	265	ND1	21	3	2[P], 6[C], 13[O],
HIS	265	CG	24	3	2[P], 14[O], 8[C],
HIS	265	CE1	24	3	14[O], 8[C], 2[P],
HIS	265	CD2	25	3	2[P], 8[C], 15[O],
HIS	265	NE2	25	3	15[O], 8[C], 2[P],
ASP	266	OD1	6	3	4[O], 2[P],
ASP	266	CG	9	3	7[O], 2[P],
ASP	266	OD2	10	3	2[P], 8[O],
MET	300	CE	12	3	4[C], 8[O],
MET	300	CG	10	3	4[C], 6[O],
MET	300	SD	17	3	10[O], 5[C], 2[P],
GLU	302	CG	12	3	7[O], 5[C],
GLU	302	OE2	21	3	2[P], 11[O], 8[C],
GLU	302	CD	17	3	1[P], 9[O], 7[C],
GLU	302	OE1	17	3	7[C], 10[O],
ARG	309	NE	1	3	1[O],
ARG	309	CG	1	3	1[O],
ARG	309	CZ	1	3	1[O],
ARG	309	CD	1	3	1[O],
SER	319	OG	2	3	1[C], 1[O],
THR	321	CG2	6	3	3[C], 3[O],
THR	321	OG1	8	3	5[O], 3[C],
ASP	322	CG	19	3	11[O], 8[C],
ASP	322	OD2	20	3	8[C], 11[O], 1[P],
ASP	322	OD1	20	3	8[C], 11[O], 1[P],
PRO	323	CD	4	3	2[C], 2[O],
PRO	323	CG	1	3	1[O],
Total = 85


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