Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: IFL_A_3(1UZ1) / Model_14(1UZ1/A) = [3.8]	Download	403.24	24.27	MKKYQFPANFWWGSAASGPQTEGRISGDGKGENIFDYWYKKEPQKFFDQVGPEKTSQVYTKYQEDVQLMKQTGHNSFRTSIQWSRLIPDESGTINEEAVRFYHRYFDELIENGIEPFVNLYHFDMPMYLQEKGGWLNRETVEAYEKYAKSCFELFGSKVKKWFTHNEPIVPVEAGYLYRWHYPEESDMKKAIQVGYHEALASALAIKSYHEMEQGGVIGIILNLTPSYPRDESNPEDVKAAQIADAFFNRSFLDPAVKGEFPSELIEIVKELDLMPVIHAEDLTVIKENTVDLLGINYYQPRRVKAKETPIDTKNGPMPEDYFDNYEMPGRKMNPYRGWEIYEQGIYDILINVRDHYGNIDCFISENGMGVENEARFIKEDGMIHDDYRIEFVQSHLKYVHQAIQEGANCLGYHMWTCMDNWSWTNAYKNRYGFISVDLAQDGKRTIKKSGHWFKDVSDKNGFEA
Complex: BGC_A_2(4HZ7) / Model_82(4HZ7/A) = [3.7]	Download	469.46	29.89	MKKYQFPANFWWGSAASGPQTEGRISGDGKGENIFDYWYKKEPQKFFDQVGPEKTSQVYTKYQEDVQLMKQTGHNSFRTSIQWSRLIPDESGTINEEAVRFYHRYFDELIENGIEPFVNLYHFDMPMYLQEKGGWLNRETVEAYEKYAKSCFELFGSKVKKWFTHNEPIVPVEAGYLYRWHYPEESDMKKAIQVGYHEALASALAIKSYHEMEQGGVIGIILNLTPSYPRDESNPEDVKAAQIADAFFNRSFLDPAVKGEFPSELIEIVKELDLMPVIHAEDLTVIKENTVDLLGINYYQPRRVKAKETPIDTKNGPMPEDYFDNYEMPGRKMNPYRGWEIYEQGIYDILINVRDHYGNIDCFISENGMGVENEARFIKEDGMIHDDYRIEFVQSHLKYVHQAIQEGANCLGYHMWTCMDNWSWTNAYKNRYGFISVDLAQDGKRTIKKSGHWFKDVSDKNGFEA
Complex: SRT_A_24(3CMJ) / Model_72(3CMJ/A) = [3.3]	Download	402.82	32.27	MKKYQFPANFWWGSAASGPQTEGRISGDGKGENIFDYWYKKEPQKFFDQVGPEKTSQVYTKYQEDVQLMKQTGHNSFRTSIQWSRLIPDESGTINEEAVRFYHRYFDELIENGIEPFVNLYHFDMPMYLQEKGGWLNRETVEAYEKYAKSCFELFGSKVKKWFTHNEPIVPVEAGYLYRWHYPEESDMKKAIQVGYHEALASALAIKSYHEMEQGGVIGIILNLTPSYPRDESNPEDVKAAQIADAFFNRSFLDPAVKGEFPSELIEIVKELDLMPVIHAEDLTVIKENTVDLLGINYYQPRRVKAKETPIDTKNGPMPEDYFDNYEMPGRKMNPYRGWEIYEQGIYDILINVRDHYGNIDCFISENGMGVENEARFIKEDGMIHDDYRIEFVQSHLKYVHQAIQEGANCLGYHMWTCMDNWSWTNAYKNRYGFISVDLAQDGKRTIKKSGHWFKDVSDKNGFEA
Consensus [pKd Mean = 3.60]	-	425 (s=31)	28 (s=3)	MKKYQFPANFWWGSAASGPQTEGRISGDGKGENIFDYWYKKEPQKFFDQVGPEKTSQVYTKYQEDVQLMKQTGHNSFRTSIQWSRLIPDESGTINEEAVRFYHRYFDELIENGIEPFVNLYHFDMPMYLQEKGGWLNRETVEAYEKYAKSCFELFGSKVKKWFTHNEPIVPVEAGYLYRWHYPEESDMKKAIQVGYHEALASALAIKSYHEMEQGGVIGIILNLTPSYPRDESNPEDVKAAQIADAFFNRSFLDPAVKGEFPSELIEIVKELDLMPVIHAEDLTVIKENTVDLLGINYYQPRRVKAKETPIDTKNGPMPEDYFDNYEMPGRKMNPYRGWEIYEQGIYDILINVRDHYGNIDCFISENGMGVENEARFIKEDGMIHDDYRIEFVQSHLKYVHQAIQEGANCLGYHMWTCMDNWSWTNAYKNRYGFISVDLAQDGKRTIKKSGHWFKDVSDKNGFEA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
SER	17	OG	22	3	12[O], 10[C],
PRO	19	CG	3	3	3[O],
PRO	19	CD	3	3	3[O],
GLN	20	OE1	33	3	16[C], 16[O], 1[N],
GLN	20	NE2	33	3	1[N], 16[C], 16[O],
GLN	20	CG	23	3	12[C], 11[O],
GLN	20	CD	33	3	16[O], 16[C], 1[N],
PHE	35	CZ	1	3	1[O],
ARG	78	NE	3	3	3[O],
ARG	78	CZ	14	3	7[O], 6[C], 1[N],
ASN	119	ND2	7	3	5[O], 2[C],
ASN	119	CG	1	3	1[O],
HIS	122	CE1	30	3	1[N], 15[C], 14[O],
HIS	122	NE2	30	3	1[N], 14[O], 15[C],
HIS	122	CG	22	3	10[O], 11[C], 1[N],
HIS	122	ND1	26	3	12[C], 13[O], 1[N],
HIS	122	CD2	27	3	1[N], 13[O], 13[C],
PHE	123	CG	14	3	8[O], 6[C],
PHE	123	CZ	23	3	12[C], 10[O], 1[N],
PHE	123	CE2	16	3	1[N], 7[C], 8[O],
PHE	123	CD2	10	3	7[O], 3[C],
PHE	123	CE1	28	3	1[N], 14[C], 13[O],
PHE	123	CD1	25	3	12[C], 12[O], 1[N],
ASN	166	OD1	25	3	10[O], 14[C], 1[N],
ASN	166	CG	25	3	1[N], 14[C], 10[O],
ASN	166	ND2	29	3	1[N], 14[C], 14[O],
GLU	167	CG	26	3	1[N], 11[O], 14[C],
GLU	167	OE2	33	3	1[N], 16[C], 16[O],
GLU	167	OE1	33	3	1[N], 16[O], 16[C],
GLU	167	CD	33	3	16[O], 16[C], 1[N],
VAL	170	CG2	16	3	7[C], 8[O], 1[N],
VAL	170	CG1	17	3	6[C], 10[O], 1[N],
HIS	181	ND1	2	3	2[O],
HIS	181	NE2	6	3	2[C], 4[O],
HIS	181	CD2	1	3	1[O],
HIS	181	CE1	19	3	8[C], 10[O], 1[N],
ILE	221	CG2	7	3	1[N], 4[O], 2[C],
ILE	221	CD1	3	3	3[O],
ASN	223	ND2	8	3	3[C], 5[O],
ASN	223	OD1	8	3	3[C], 4[O], 1[N],
ASN	223	CG	10	3	1[N], 5[O], 4[C],
ASN	297	CG	23	3	10[O], 12[C], 1[N],
ASN	297	OD1	20	3	11[C], 8[O], 1[N],
ASN	297	ND2	24	3	1[N], 10[O], 13[C],
TYR	299	CG	24	3	1[N], 7[O], 16[C],
TYR	299	CD1	28	3	1[N], 11[O], 16[C],
TYR	299	CE1	33	3	1[N], 16[O], 16[C],
TYR	299	CD2	29	3	1[N], 12[O], 16[C],
TYR	299	CZ	33	3	1[N], 16[O], 16[C],
TYR	299	CE2	32	3	16[C], 15[O], 1[N],
GLN	300	NE2	4	3	3[O], 1[C],
GLN	300	OE1	3	3	1[C], 2[O],
GLN	300	CD	1	3	1[O],
ARG	331	NE	3	3	2[C], 1[O],
ARG	331	CZ	2	3	2[C],
MET	333	CE	16	3	9[C], 7[O],
MET	333	SD	10	3	5[O], 5[C],
MET	333	CG	6	3	4[C], 2[O],
TRP	339	CE2	9	3	5[C], 4[O],
TRP	339	CZ3	26	3	1[N], 15[C], 10[O],
TRP	339	CG	3	3	2[O], 1[C],
TRP	339	CD1	2	3	2[O],
TRP	339	CZ2	21	3	1[N], 10[C], 10[O],
TRP	339	CE3	14	3	6[O], 8[C],
TRP	339	CD2	8	3	5[C], 3[O],
TRP	339	NE1	4	3	2[O], 2[C],
GLU	366	OE2	33	3	16[O], 16[C], 1[N],
GLU	366	CD	33	3	16[O], 16[C], 1[N],
GLU	366	OE1	32	3	1[N], 16[C], 15[O],
GLU	366	CG	31	3	14[O], 16[C], 1[N],
TRP	416	CD2	33	3	16[O], 16[C], 1[N],
TRP	416	CZ2	33	3	1[N], 16[O], 16[C],
TRP	416	CZ3	32	3	16[C], 15[O], 1[N],
TRP	416	NE1	33	3	16[C], 16[O], 1[N],
TRP	416	CE2	33	3	16[O], 16[C], 1[N],
TRP	416	CD1	33	3	16[O], 16[C], 1[N],
TRP	416	CE3	33	3	16[C], 16[O], 1[N],
TRP	416	CG	33	3	16[C], 16[O], 1[N],
THR	417	CG2	24	3	1[N], 11[O], 12[C],
THR	417	OG1	8	3	5[O], 3[C],
ASN	421	CG	17	3	9[C], 8[O],
ASN	421	OD1	21	3	10[O], 11[C],
ASN	421	ND2	19	3	8[O], 11[C],
TRP	422	CZ3	5	3	5[O],
TRP	422	CE3	6	3	6[O],
SER	423	OG	20	3	10[C], 10[O],
TRP	424	CZ2	30	3	1[N], 14[C], 15[O],
TRP	424	CG	33	3	1[N], 16[O], 16[C],
TRP	424	CE2	33	3	16[C], 16[O], 1[N],
TRP	424	CE3	14	3	7[O], 7[C],
TRP	424	NE1	33	3	16[C], 16[O], 1[N],
TRP	424	CD1	33	3	1[N], 16[C], 16[O],
TRP	424	CD2	33	3	16[O], 16[C], 1[N],
TRP	424	CZ3	13	3	6[C], 7[O],
ASN	426	CG	2	3	2[O],
ASN	426	ND2	5	3	2[C], 3[O],
ASN	430	ND2	4	3	2[O], 2[C],
ASN	430	CG	2	3	2[O],
TYR	432	CG	21	3	13[C], 8[O],
TYR	432	CD2	21	3	8[O], 13[C],
TYR	432	CE2	22	3	13[C], 8[O], 1[N],
TYR	432	CE1	28	3	1[N], 12[O], 15[C],
TYR	432	CD1	27	3	1[N], 11[O], 15[C],
TYR	432	CZ	26	3	1[N], 11[O], 14[C],
Total = 104


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