Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: GLU_A_3(2JFO) / Model_5(2JFO/A) = [4.6]	Download	10477.52	35.45	MKKRMIRLTDNRPIGFIDSGVGGLTVVKEALKQLPNENILFVGDTARCPYGPRPAEQVIQYTWEMTDYLVEQGIKMLVIACNTATAVALEEIKAALSIPVIGVILPGTRAAVKKTQNKQVGIIGTIGTVKSQAYEKALKEKVPELTVTSLACPKFVSVVESNEYHSSVAKKIVAETLAPLTTKKIDTLILGCTHYPLLRPIIQNVMGENVQLIDSGAETVGEVSMLLDYFNLSNSPQNGRTLCQFYTTGSAKLFEEIAEDWLGIGHLNVEHIELGGK
Complex: DGL_A_3(2JFP) / Model_6(2JFP/A) = [4.4]	Download	236.54	14.95	MKKRMIRLTDNRPIGFIDSGVGGLTVVKEALKQLPNENILFVGDTARCPYGPRPAEQVIQYTWEMTDYLVEQGIKMLVIACNTATAVALEEIKAALSIPVIGVILPGTRAAVKKTQNKQVGIIGTIGTVKSQAYEKALKEKVPELTVTSLACPKFVSVVESNEYHSSVAKKIVAETLAPLTTKKIDTLILGCTHYPLLRPIIQNVMGENVQLIDSGAETVGEVSMLLDYFNLSNSPQNGRTLCQFYTTGSAKLFEEIAEDWLGIGHLNVEHIELGGK
Complex: SIN_A_3(3IST) / Model_8(3IST/A) = [3.9]	Download	258.95	16.56	MKKRMIRLTDNRPIGFIDSGVGGLTVVKEALKQLPNENILFVGDTARCPYGPRPAEQVIQYTWEMTDYLVEQGIKMLVIACNTATAVALEEIKAALSIPVIGVILPGTRAAVKKTQNKQVGIIGTIGTVKSQAYEKALKEKVPELTVTSLACPKFVSVVESNEYHSSVAKKIVAETLAPLTTKKIDTLILGCTHYPLLRPIIQNVMGENVQLIDSGAETVGEVSMLLDYFNLSNSPQNGRTLCQFYTTGSAKLFEEIAEDWLGIGHLNVEHIELGGK
Complex: TLA_A_2(2JFW) / Model_3(2JFW/A) = [3.3]	Download	555.62	14.55	MKKRMIRLTDNRPIGFIDSGVGGLTVVKEALKQLPNENILFVGDTARCPYGPRPAEQVIQYTWEMTDYLVEQGIKMLVIACNTATAVALEEIKAALSIPVIGVILPGTRAAVKKTQNKQVGIIGTIGTVKSQAYEKALKEKVPELTVTSLACPKFVSVVESNEYHSSVAKKIVAETLAPLTTKKIDTLILGCTHYPLLRPIIQNVMGENVQLIDSGAETVGEVSMLLDYFNLSNSPQNGRTLCQFYTTGSAKLFEEIAEDWLGIGHLNVEHIELGGK
Consensus [pKd Mean = 4.05]	-	2882 (s=4386)	20 (s=8)	MKKRMIRLTDNRPIGFIDSGVGGLTVVKEALKQLPNENILFVGDTARCPYGPRPAEQVIQYTWEMTDYLVEQGIKMLVIACNTATAVALEEIKAALSIPVIGVILPGTRAAVKKTQNKQVGIIGTIGTVKSQAYEKALKEKVPELTVTSLACPKFVSVVESNEYHSSVAKKIVAETLAPLTTKKIDTLILGCTHYPLLRPIIQNVMGENVQLIDSGAETVGEVSMLLDYFNLSNSPQNGRTLCQFYTTGSAKLFEEIAEDWLGIGHLNVEHIELGGK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	18	OD2	33	4	14[O], 17[C], 2[N],
ASP	18	OD1	36	4	18[C], 16[O], 2[N],
ASP	18	CG	34	4	18[C], 14[O], 2[N],
SER	19	OG	38	4	18[C], 18[O], 2[N],
VAL	21	CG2	4	4	2[O], 2[N],
THR	25	OG1	4	4	2[O], 2[N],
CYS	48	SG	27	4	2[N], 15[C], 10[O],
PRO	49	CD	15	4	7[C], 8[O],
PRO	49	CG	20	4	9[O], 11[C],
TYR	50	CE2	22	4	9[O], 12[C], 1[N],
TYR	50	CD1	24	4	12[C], 10[O], 2[N],
TYR	50	CG	31	4	15[C], 14[O], 2[N],
TYR	50	CD2	29	4	2[N], 14[C], 13[O],
TYR	50	CZ	11	4	7[C], 4[O],
TYR	50	CE1	15	4	6[O], 9[C],
PRO	52	CD	20	4	11[C], 9[O],
PRO	52	CG	11	4	3[C], 8[O],
ARG	53	NE	9	4	6[O], 3[C],
ARG	53	CZ	1	4	1[O],
ARG	53	CG	7	4	1[C], 6[O],
ARG	53	CD	9	4	6[O], 3[C],
VAL	58	CG2	6	4	2[C], 4[O],
VAL	58	CG1	5	4	2[O], 3[C],
CYS	81	SG	37	4	2[N], 18[C], 17[O],
ASN	82	OD1	22	4	2[N], 9[O], 11[C],
ASN	82	CG	25	4	10[O], 13[C], 2[N],
ASN	82	ND2	23	4	11[C], 10[O], 2[N],
THR	83	OG1	38	4	2[N], 18[O], 18[C],
THR	83	CG2	37	4	2[N], 18[C], 17[O],
THR	85	OG1	7	4	5[O], 2[C],
VAL	87	CG1	1	4	1[O],
VAL	103	CG2	15	4	6[C], 8[O], 1[N],
VAL	103	CG1	3	4	1[C], 2[O],
ILE	104	CG1	1	4	1[O],
ILE	104	CD1	4	4	3[O], 1[C],
THR	125	CG2	38	4	2[N], 18[C], 18[O],
THR	125	OG1	38	4	2[N], 18[C], 18[O],
THR	128	CG2	13	4	8[O], 5[C],
THR	128	OG1	34	4	18[C], 14[O], 2[N],
TYR	134	CE1	5	4	5[O],
VAL	156	CG1	33	4	2[N], 13[O], 18[C],
VAL	156	CG2	38	4	2[N], 18[C], 18[O],
SER	157	OG	1	4	1[O],
GLU	160	CD	15	4	8[C], 6[O], 1[N],
GLU	160	OE1	11	4	4[C], 7[O],
GLU	160	CG	15	4	7[C], 8[O],
GLU	160	OE2	20	4	10[C], 8[O], 2[N],
CYS	192	SG	38	4	18[O], 18[C], 2[N],
THR	193	OG1	34	4	18[C], 14[O], 2[N],
THR	193	CG2	23	4	2[N], 9[O], 12[C],
HIS	194	NE2	36	4	16[O], 18[C], 2[N],
HIS	194	CG	37	4	17[O], 18[C], 2[N],
HIS	194	CE1	38	4	18[O], 18[C], 2[N],
HIS	194	CD2	35	4	2[N], 15[O], 18[C],
HIS	194	ND1	38	4	2[N], 18[C], 18[O],
TYR	195	CE2	11	4	5[C], 6[O],
TYR	195	CZ	25	4	1[N], 10[O], 14[C],
TYR	195	CD1	18	4	2[N], 10[C], 6[O],
TYR	195	CE1	30	4	2[N], 11[O], 17[C],
TYR	195	CG	9	4	1[N], 3[C], 5[O],
TYR	195	CD2	7	4	5[O], 2[C],
PRO	196	CD	3	4	1[N], 2[O],
Total = 62


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