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: FM0_A_3(3QT8) / Model_6(3QT8/A) = [7.4]	Download	481.03	15.33	MFKGKARAYTNIALIKYWGKKNEELILPMNNSLSLTLDAFYTETEVIFSDSYMVDEFYLDGTLQDEKATKKVSQFLDLFRKEAGLSLKASVISQNFVPTAAGLASSASGLAALAGACNTALKLGLDDLSLSRFARRGSGSACRSIFGGFVEWEKGHDDLSSYAKPVPSDSFEDDLAMVFVLINDQKKEVSSRNGMRRTVETSSFYQGWLDSVEGDLYQLKQAIKTKDFQLLGETMERNGLKMHGTTLAAQPPFTYWSPDSLKAMDAVRQLRKQGIPCYFTMDAGPNVKVLVENSHLSEVQETFTKLFSKEQVITAHAGPGIAIIE
Complex: DP6_A_3(4DU7) / Model_5(4DU7/A) = [7.2]	Download	543.95	16.22	MFKGKARAYTNIALIKYWGKKNEELILPMNNSLSLTLDAFYTETEVIFSDSYMVDEFYLDGTLQDEKATKKVSQFLDLFRKEAGLSLKASVISQNFVPTAAGLASSASGLAALAGACNTALKLGLDDLSLSRFARRGSGSACRSIFGGFVEWEKGHDDLSSYAKPVPSDSFEDDLAMVFVLINDQKKEVSSRNGMRRTVETSSFYQGWLDSVEGDLYQLKQAIKTKDFQLLGETMERNGLKMHGTTLAAQPPFTYWSPDSLKAMDAVRQLRKQGIPCYFTMDAGPNVKVLVENSHLSEVQETFTKLFSKEQVITAHAGPGIAIIE
Complex: 2P0_A_3(3QT6) / Model_2(3QT6/A) = [7.1]	Download	478.27	18.57	MFKGKARAYTNIALIKYWGKKNEELILPMNNSLSLTLDAFYTETEVIFSDSYMVDEFYLDGTLQDEKATKKVSQFLDLFRKEAGLSLKASVISQNFVPTAAGLASSASGLAALAGACNTALKLGLDDLSLSRFARRGSGSACRSIFGGFVEWEKGHDDLSSYAKPVPSDSFEDDLAMVFVLINDQKKEVSSRNGMRRTVETSSFYQGWLDSVEGDLYQLKQAIKTKDFQLLGETMERNGLKMHGTTLAAQPPFTYWSPDSLKAMDAVRQLRKQGIPCYFTMDAGPNVKVLVENSHLSEVQETFTKLFSKEQVITAHAGPGIAIIE
Consensus [pKd Mean = 7.23]	-	501 (s=30)	16 (s=1)	MFKGKARAYTNIALIKYWGKKNEELILPMNNSLSLTLDAFYTETEVIFSDSYMVDEFYLDGTLQDEKATKKVSQFLDLFRKEAGLSLKASVISQNFVPTAAGLASSASGLAALAGACNTALKLGLDDLSLSRFARRGSGSACRSIFGGFVEWEKGHDDLSSYAKPVPSDSFEDDLAMVFVLINDQKKEVSSRNGMRRTVETSSFYQGWLDSVEGDLYQLKQAIKTKDFQLLGETMERNGLKMHGTTLAAQPPFTYWSPDSLKAMDAVRQLRKQGIPCYFTMDAGPNVKVLVENSHLSEVQETFTKLFSKEQVITAHAGPGIAIIE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	11	CG	9	3	3[C], 6[O],
ASN	11	ND2	11	3	3[C], 8[O],
ASN	11	OD1	18	3	10[O], 8[C],
ILE	12	CG1	4	3	4[O],
ILE	12	CD1	8	3	5[O], 3[C],
ILE	12	CG2	18	3	8[O], 10[C],
ILE	15	CG2	2	3	2[O],
LYS	16	NZ	26	3	1[F], 16[C], 8[O], 1[N],
LYS	16	CD	29	3	18[C], 1[F], 1[N], 9[O],
LYS	16	CG	25	3	1[F], 15[C], 8[O], 1[N],
LYS	16	CE	26	3	1[N], 8[O], 1[F], 16[C],
TYR	17	CD2	55	3	19[C], 1[F], 28[O], 1[N], 6[P],
TYR	17	CE1	48	3	15[C], 1[N], 26[O], 6[P],
TYR	17	CD1	53	3	27[O], 1[N], 6[P], 19[C],
TYR	17	CE2	55	3	19[C], 1[F], 28[O], 1[N], 6[P],
TYR	17	CG	55	3	19[C], 1[F], 1[N], 28[O], 6[P],
TYR	17	CZ	53	3	28[O], 1[N], 6[P], 18[C],
TRP	18	CD1	14	3	1[F], 12[C], 1[N],
TRP	18	CZ2	23	3	1[N], 5[O], 1[F], 16[C],
TRP	18	CZ3	45	3	19[C], 1[F], 20[O], 1[N], 4[P],
TRP	18	CD2	31	3	1[N], 10[O], 1[F], 19[C],
TRP	18	NE1	11	3	1[N], 9[C], 1[F],
TRP	18	CG	28	3	19[C], 1[F], 1[N], 7[O],
TRP	18	CE2	23	3	1[N], 5[O], 1[F], 16[C],
TRP	18	CE3	42	3	18[O], 1[N], 3[P], 19[C], 1[F],
LYS	20	CD	16	3	4[P], 12[O],
LYS	20	CG	17	3	4[P], 13[O],
LYS	20	NZ	31	3	6[P], 19[O], 6[C],
LYS	20	CE	26	3	1[C], 6[P], 19[O],
GLU	23	CD	3	3	2[O], 1[P],
GLU	23	CG	1	3	1[O],
GLU	23	OE1	3	3	2[O], 1[P],
GLU	23	OE2	4	3	1[P], 3[O],
ILE	26	CD1	22	3	16[O], 6[P],
ILE	26	CG2	22	3	16[O], 6[P],
ILE	26	CG1	16	3	3[P], 13[O],
ASN	30	ND2	2	3	2[O],
SER	32	OG	13	3	6[O], 7[C],
SER	34	OG	9	3	3[C], 6[O],
LYS	71	NZ	4	3	3[O], 1[P],
LYS	71	CE	2	3	2[O],
PHE	75	CZ	3	3	3[O],
SER	106	OG	37	3	7[C], 6[P], 23[O], 1[N],
LEU	110	CG	4	3	4[O],
LEU	110	CD2	4	3	4[O],
LEU	110	CD1	13	3	4[P], 9[O],
ARG	135	CG	3	3	3[O],
ARG	135	CD	3	3	3[O],
SER	138	OG	38	3	7[C], 25[O], 6[P],
SER	140	OG	53	3	28[O], 1[N], 6[P], 18[C],
CYS	142	SG	3	3	3[O],
ARG	143	CG	8	3	5[O], 3[C],
ARG	143	CZ	33	3	17[C], 2[P], 13[O], 1[N],
ARG	143	CD	9	3	6[O], 3[C],
ARG	143	NE	20	3	10[O], 10[C],
TRP	152	CE3	20	3	6[C], 2[P], 12[O],
TRP	152	CZ2	5	3	5[O],
TRP	152	CD2	5	3	5[O],
TRP	152	CE2	3	3	3[O],
TRP	152	CZ3	39	3	11[C], 22[O], 6[P],
SER	190	OG	13	3	10[O], 3[P],
SER	191	OG	54	3	1[N], 27[O], 6[P], 19[C], 1[F],
ARG	192	CZ	25	3	6[P], 19[O],
ARG	192	CD	20	3	6[P], 14[O],
ARG	192	CG	23	3	6[P], 17[O],
ARG	192	NE	25	3	19[O], 6[P],
ASN	193	OD1	2	3	2[O],
MET	195	CG	38	3	1[N], 19[O], 6[P], 11[C], 1[F],
MET	195	CE	55	3	1[F], 19[C], 6[P], 1[N], 28[O],
MET	195	SD	51	3	6[P], 24[O], 1[N], 1[F], 19[C],
ARG	196	CD	1	3	1[O],
ARG	196	NE	3	3	2[O], 1[P],
ARG	196	CG	1	3	1[O],
ARG	196	CZ	2	3	1[O], 1[P],
TRP	208	CZ2	3	3	2[O], 1[C],
ASN	238	OD1	2	3	1[O], 1[C],
MET	242	CE	20	3	3[O], 1[N], 15[C], 1[F],
MET	242	CG	20	3	1[F], 14[C], 4[O], 1[N],
MET	242	SD	30	3	1[F], 19[C], 9[O], 1[N],
HIS	243	NE2	8	3	7[C], 1[F],
HIS	243	CG	2	3	1[C], 1[F],
HIS	243	ND1	4	3	1[F], 3[C],
HIS	243	CE1	5	3	1[F], 4[C],
HIS	243	CD2	5	3	4[C], 1[F],
TYR	255	CG	3	3	2[C], 1[F],
TYR	255	CD2	6	3	1[O], 1[F], 4[C],
TYR	255	CE2	12	3	1[O], 1[N], 9[C], 1[F],
TYR	255	CE1	4	3	1[O], 2[C], 1[F],
TYR	255	CD1	1	3	1[F],
TYR	255	CZ	7	3	1[F], 5[C], 1[O],
THR	280	OG1	7	3	7[C],
ASP	282	OD1	33	3	12[O], 1[N], 19[C], 1[F],
ASP	282	CG	33	3	12[O], 1[N], 19[C], 1[F],
ASP	282	OD2	30	3	19[C], 1[F], 1[N], 9[O],
LYS	288	NZ	13	3	1[N], 4[O], 1[F], 7[C],
LYS	288	CE	2	3	2[O],
Total = 96


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