Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C8_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 C8_S1
Complex: AMP_B_13(3DAH) / Model_24(3DAH/B) = [3.7]	Download	1451.45	14.29	MKKKVEVPMSKHYFDPRLKIFALNSNRPLAEKIAAAVGVELGKSSVTQFSDGEIQVNIEESIRGSHVYVIQSTSSPVNDNLMELLIMIDALKRASAKTINVVMPYYGYARQDRKARAREPITAKLVANMIQKAGATRMLTLDLHAVQIQGFFDIPVDHLMGAPLIANYFLEKGIKGDDVVVVSPDHGGVTRARKLAEFLKSPIAIIDKRRPKANVAEVMNIIGQVKGKTCVLIDDMIDTAGTITLAANALKEAGATSVYASCTHPVLSGPALQRIEDSAIERLVVTDSIYLPEDRKIDKIDEVSVGGLMGDAIKRIHENKPVSPLFETKNK
Complex: ABM_F_6(1DKU) / Model_21(1DKU/B) = [3.1]	Download	1400.82	-3.12	MKKKVEVPMSKHYFDPRLKIFALNSNRPLAEKIAAAVGVELGKSSVTQFSDGEIQVNIEESIRGSHVYVIQSTSSPVNDNLMELLIMIDALKRASAKTINVVMPYYGYARQDRKARAREPITAKLVANMIQKAGATRMLTLDLHAVQIQGFFDIPVDHLMGAPLIANYFLEKGIKGDDVVVVSPDHGGVTRARKLAEFLKSPIAIIDKRRPKANVAEVMNIIGQVKGKTCVLIDDMIDTAGTITLAANALKEAGATSVYASCTHPVLSGPALQRIEDSAIERLVVTDSIYLPEDRKIDKIDEVSVGGLMGDAIKRIHENKPVSPLFETKNK
Consensus [pKd Mean = 3.40]	-	1426 (s=25)	5 (s=8)	MKKKVEVPMSKHYFDPRLKIFALNSNRPLAEKIAAAVGVELGKSSVTQFSDGEIQVNIEESIRGSHVYVIQSTSSPVNDNLMELLIMIDALKRASAKTINVVMPYYGYARQDRKARAREPITAKLVANMIQKAGATRMLTLDLHAVQIQGFFDIPVDHLMGAPLIANYFLEKGIKGDDVVVVSPDHGGVTRARKLAEFLKSPIAIIDKRRPKANVAEVMNIIGQVKGKTCVLIDDMIDTAGTITLAANALKEAGATSVYASCTHPVLSGPALQRIEDSAIERLVVTDSIYLPEDRKIDKIDEVSVGGLMGDAIKRIHENKPVSPLFETKNK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	77	CG1	2	2	2[N],
VAL	77	CG2	1	2	1[N],
TYR	105	CE2	1	2	1[N],
TYR	105	CZ	2	2	2[N],
TYR	108	CE2	2	2	2[N],
TYR	108	CG	10	2	6[C], 4[N],
TYR	108	CD2	3	2	3[N],
TYR	108	CD1	11	2	6[C], 5[N],
TYR	108	CE1	10	2	4[N], 6[C],
TYR	108	CZ	4	2	4[N],
ARG	110	CG	45	2	12[O], 21[C], 2[P], 10[N],
ARG	110	NE	39	2	10[N], 20[C], 7[O], 2[P],
ARG	110	CZ	32	2	10[N], 17[C], 5[O],
ARG	110	CD	44	2	21[C], 11[O], 2[P], 10[N],
GLN	111	CG	28	2	5[N], 6[O], 17[C],
GLN	111	CD	29	2	17[C], 6[O], 6[N],
GLN	111	NE2	32	2	18[C], 7[O], 7[N],
GLN	111	OE1	32	2	7[O], 18[C], 7[N],
ASP	112	OD2	15	2	7[O], 6[C], 2[P],
ASP	112	CG	18	2	2[P], 7[O], 9[C],
ASP	112	OD1	29	2	2[N], 2[P], 12[C], 13[O],
ARG	113	CD	17	2	7[O], 8[C], 2[P],
ARG	113	CG	14	2	7[O], 6[C], 1[P],
ARG	113	CZ	26	2	11[C], 13[O], 2[P],
ARG	113	NE	24	2	13[O], 9[C], 2[P],
ARG	116	CG	4	2	2[O], 2[C],
ARG	116	CD	2	2	2[O],
ARG	116	CZ	3	2	2[O], 1[C],
ARG	116	NE	3	2	1[C], 2[O],
GLU	119	OE1	20	2	6[O], 11[C], 3[N],
GLU	119	OE2	19	2	5[O], 11[C], 3[N],
GLU	119	CG	8	2	4[O], 4[C],
GLU	119	CD	16	2	2[N], 9[C], 5[O],
PRO	120	CD	1	2	1[O],
THR	122	OG1	4	2	2[N], 2[C],
THR	122	CG2	1	2	1[N],
HIS	144	NE2	28	2	2[P], 14[C], 9[O], 3[N],
HIS	144	CE1	18	2	1[N], 2[P], 9[O], 6[C],
HIS	144	CD2	22	2	2[P], 8[C], 9[O], 3[N],
HIS	144	ND1	14	2	2[P], 4[C], 8[O],
HIS	144	CG	12	2	3[C], 7[O], 2[P],
ASP	185	OD2	8	2	5[O], 1[C], 2[P],
ASP	185	CG	6	2	1[P], 4[O], 1[C],
ASP	185	OD1	5	2	1[C], 3[O], 1[P],
HIS	186	ND1	1	2	1[C],
ASP	234	OD1	2	2	1[O], 1[C],
ASP	234	OD2	1	2	1[C],
ASP	235	CG	1	2	1[O],
ASP	235	OD1	4	2	1[C], 2[O], 1[P],
ASP	235	OD2	1	2	1[O],
MET	236	SD	10	2	5[C], 1[O], 4[N],
MET	236	CE	23	2	10[C], 3[O], 1[P], 9[N],
ASP	238	CG	14	2	6[N], 8[C],
ASP	238	OD1	9	2	5[N], 4[C],
ASP	238	OD2	18	2	10[N], 8[C],
THR	239	OG1	1	2	1[C],
THR	239	CG2	4	2	2[C], 2[N],
VAL	266	CG2	3	2	3[N],
VAL	266	CG1	7	2	3[C], 4[N],
SER	268	OG	5	2	1[C], 4[N],
Total = 60


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