Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: ATP_D_15(2IXF) / Model_94(2IXF/D) = [7.2]	Download	1490.01	16.38	MTDLIKASKFFYHYLKRYKLSFFFIFITVIIATYLQVKAPQYIGEAFQELANYVGGLMQGVDDKSKFVSVIWKLLLFYVLASAANFIYSILFTQVVGKSTNRMRIGLFNKLEKLTIRFFDSHQDGEILSRFTSDLDNIQNSLNQALLQVITNAVLLVGILIMMFRQNVELAWATIASTPVAVLIAVLIIRKARKYVDLQQDEVGKLNGYMDEKISGQRVIITNGLQEETIEGFLEHNQSVREATFKGQAYSGLLFPMMQGMSLVNTAIVIFFGGWLALNGDLERSVALGLVVTFVQYSQQYYQPLMQISSGYSMIQLAITGARRLNEIFDEKDEVKPENGKAFDGVEKGLALQHVDFGYSPEKLVLKDVSINVDKGEMVALVGPTGSGKTTIMNLLNRFYDVNDGSVVIDGIDIRDYDLDALRRHVGIVLQESVLFSGTIKDNITFGKPDASDEEVINAAKQANIHDFIMTLEKGYDTEISEENNLFSTGQKQLISIARTIITNPSLLILDEATSNVDTVTEARIQKAMDEAIKGRTSFVIAHRLKTILNADRIVVLRDGEVIEEGSHHELLAENGFYAELYHNQFVFE
Complex: ADP_A_3(1JJ7) / Model_101(1JJ7/A) = [6.1]	Download	1126.17	22.62	MTDLIKASKFFYHYLKRYKLSFFFIFITVIIATYLQVKAPQYIGEAFQELANYVGGLMQGVDDKSKFVSVIWKLLLFYVLASAANFIYSILFTQVVGKSTNRMRIGLFNKLEKLTIRFFDSHQDGEILSRFTSDLDNIQNSLNQALLQVITNAVLLVGILIMMFRQNVELAWATIASTPVAVLIAVLIIRKARKYVDLQQDEVGKLNGYMDEKISGQRVIITNGLQEETIEGFLEHNQSVREATFKGQAYSGLLFPMMQGMSLVNTAIVIFFGGWLALNGDLERSVALGLVVTFVQYSQQYYQPLMQISSGYSMIQLAITGARRLNEIFDEKDEVKPENGKAFDGVEKGLALQHVDFGYSPEKLVLKDVSINVDKGEMVALVGPTGSGKTTIMNLLNRFYDVNDGSVVIDGIDIRDYDLDALRRHVGIVLQESVLFSGTIKDNITFGKPDASDEEVINAAKQANIHDFIMTLEKGYDTEISEENNLFSTGQKQLISIARTIITNPSLLILDEATSNVDTVTEARIQKAMDEAIKGRTSFVIAHRLKTILNADRIVVLRDGEVIEEGSHHELLAENGFYAELYHNQFVFE
Consensus [pKd Mean = 6.65]	-	1308 (s=181)	19 (s=3)	MTDLIKASKFFYHYLKRYKLSFFFIFITVIIATYLQVKAPQYIGEAFQELANYVGGLMQGVDDKSKFVSVIWKLLLFYVLASAANFIYSILFTQVVGKSTNRMRIGLFNKLEKLTIRFFDSHQDGEILSRFTSDLDNIQNSLNQALLQVITNAVLLVGILIMMFRQNVELAWATIASTPVAVLIAVLIIRKARKYVDLQQDEVGKLNGYMDEKISGQRVIITNGLQEETIEGFLEHNQSVREATFKGQAYSGLLFPMMQGMSLVNTAIVIFFGGWLALNGDLERSVALGLVVTFVQYSQQYYQPLMQISSGYSMIQLAITGARRLNEIFDEKDEVKPENGKAFDGVEKGLALQHVDFGYSPEKLVLKDVSINVDKGEMVALVGPTGSGKTTIMNLLNRFYDVNDGSVVIDGIDIRDYDLDALRRHVGIVLQESVLFSGTIKDNITFGKPDASDEEVINAAKQANIHDFIMTLEKGYDTEISEENNLFSTGQKQLISIARTIITNPSLLILDEATSNVDTVTEARIQKAMDEAIKGRTSFVIAHRLKTILNADRIVVLRDGEVIEEGSHHELLAENGFYAELYHNQFVFE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	357	CD2	12	2	4[N], 3[O], 5[C],
PHE	357	CZ	10	2	4[N], 6[C],
PHE	357	CE2	24	2	10[N], 2[O], 12[C],
TYR	359	CE2	39	2	19[C], 8[O], 2[P], 10[N],
TYR	359	CG	35	2	10[N], 20[C], 5[O],
TYR	359	CE1	46	2	10[N], 14[O], 20[C], 2[P],
TYR	359	CD2	32	2	18[C], 4[O], 10[N],
TYR	359	CZ	45	2	10[N], 13[O], 20[C], 2[P],
TYR	359	CD1	44	2	20[C], 12[O], 2[P], 10[N],
PRO	361	CD	1	2	1[C],
LYS	363	NZ	13	2	3[N], 6[C], 4[O],
LYS	363	CE	10	2	3[N], 4[C], 3[O],
LYS	363	CG	11	2	5[C], 4[O], 2[N],
LYS	363	CD	18	2	9[C], 6[O], 3[N],
VAL	365	CG1	44	2	19[C], 3[P], 15[O], 7[N],
VAL	365	CG2	42	2	2[P], 20[C], 13[O], 7[N],
LEU	366	CD1	3	2	3[O],
LEU	366	CD2	16	2	4[C], 10[O], 2[P],
LEU	366	CG	8	2	5[O], 1[P], 2[C],
LEU	381	CD2	5	2	5[O],
LEU	381	CG	2	2	2[O],
PRO	384	CD	3	2	3[O],
PRO	384	CG	3	2	3[O],
THR	385	OG1	14	2	11[O], 3[P],
THR	385	CG2	29	2	5[P], 6[C], 18[O],
SER	387	OG	24	2	3[C], 16[O], 5[P],
LYS	389	CE	20	2	15[O], 5[P],
LYS	389	CD	18	2	5[P], 13[O],
LYS	389	NZ	23	2	1[C], 5[P], 17[O],
LYS	389	CG	23	2	1[C], 17[O], 5[P],
THR	390	OG1	27	2	17[O], 4[C], 5[P], 1[N],
THR	390	CG2	28	2	15[O], 5[C], 5[P], 3[N],
THR	391	OG1	54	2	10[N], 20[O], 20[C], 4[P],
THR	391	CG2	32	2	2[P], 14[C], 10[O], 6[N],
ILE	392	CG1	5	2	1[P], 4[O],
ILE	392	CD1	4	2	4[O],
MET	393	CG	4	2	4[O],
ASN	394	CG	12	2	3[N], 4[O], 3[C], 2[P],
ASN	394	OD1	4	2	3[O], 1[N],
ASN	394	ND2	24	2	7[N], 8[C], 7[O], 2[P],
TYR	400	CZ	14	2	8[C], 6[N],
TYR	400	CE2	12	2	6[C], 6[N],
TYR	400	CD2	4	2	2[N], 2[C],
TYR	400	CG	1	2	1[N],
TYR	400	CE1	11	2	6[C], 5[N],
TYR	400	CD1	4	2	2[N], 2[C],
LEU	430	CD1	2	2	2[O],
ASP	511	CG	14	2	3[P], 11[O],
ASP	511	OD1	19	2	14[O], 5[P],
ASP	511	OD2	18	2	13[O], 5[P],
GLU	512	OE2	13	2	3[P], 10[O],
GLU	512	CD	12	2	3[P], 9[O],
GLU	512	CG	8	2	6[O], 2[P],
GLU	512	OE1	9	2	7[O], 2[P],
ILE	541	CG2	11	2	3[P], 8[O],
ILE	541	CG1	4	2	3[O], 1[P],
ILE	541	CD1	7	2	5[O], 2[P],
HIS	543	NE2	9	2	7[O], 2[P],
HIS	543	ND1	8	2	2[P], 6[O],
HIS	543	CD2	8	2	2[P], 6[O],
HIS	543	CG	6	2	5[O], 1[P],
HIS	543	CE1	9	2	7[O], 2[P],
LEU	557	CG	6	2	4[O], 2[P],
LEU	557	CD2	16	2	1[C], 11[O], 4[P],
LEU	557	CD1	2	2	2[O],
Total = 65


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