Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: HC4_B_5(4ALB) / Model_26(4ALB/B) = [3.7]	Download	367.97	45.86	MKEFKELEDFIGTHFIYTYDNGWEYEWYAKNDHTVDYRIHGGMVKGRWVKDQEADIVKLTDGVFKITWTEPTGTDVALDFMPNEKKLHGMIFFPKWVEEHPEITVTFQNEHIAEMEAAREKYETYPKLLVPEFATITYMGDAGIDNEDVISEEPYDGMPDDIRSGKYFDENYKRVK
Complex: IPA_A_4(2W2B) / Model_2(2W2B/A) = [3.2]	Download	228.68	38.92	MKEFKELEDFIGTHFIYTYDNGWEYEWYAKNDHTVDYRIHGGMVKGRWVKDQEADIVKLTDGVFKITWTEPTGTDVALDFMPNEKKLHGMIFFPKWVEEHPEITVTFQNEHIAEMEAAREKYETYPKLLVPEFATITYMGDAGIDNEDVISEEPYDGMPDDIRSGKYFDENYKRVK
Consensus [pKd Mean = 3.45]	-	298 (s=69)	42 (s=3)	MKEFKELEDFIGTHFIYTYDNGWEYEWYAKNDHTVDYRIHGGMVKGRWVKDQEADIVKLTDGVFKITWTEPTGTDVALDFMPNEKKLHGMIFFPKWVEEHPEITVTFQNEHIAEMEAAREKYETYPKLLVPEFATITYMGDAGIDNEDVISEEPYDGMPDDIRSGKYFDENYKRVK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	17	CD1	7	2	3[O], 4[C],
TYR	17	CG	6	2	3[O], 3[C],
TYR	17	CD2	7	2	4[C], 3[O],
TYR	17	CZ	9	2	6[C], 3[O],
TYR	17	CE1	8	2	3[O], 5[C],
TYR	17	CE2	9	2	6[C], 3[O],
TYR	19	CD1	4	2	2[C], 2[O],
TYR	19	CZ	11	2	3[O], 8[C],
TYR	19	CE2	10	2	7[C], 3[O],
TYR	19	CG	4	2	2[C], 2[O],
TYR	19	CD2	7	2	3[O], 4[C],
TYR	19	CE1	9	2	6[C], 3[O],
TRP	23	CD2	4	2	4[C],
TRP	23	CE3	10	2	9[C], 1[O],
TRP	23	CE2	1	2	1[C],
TRP	23	CZ3	10	2	8[C], 2[O],
TRP	23	CZ2	2	2	2[C],
TYR	25	CE2	16	2	4[O], 12[C],
TYR	25	CE1	15	2	12[C], 3[O],
TYR	25	CD2	16	2	12[C], 4[O],
TYR	25	CZ	16	2	12[C], 4[O],
TYR	25	CD1	13	2	10[C], 3[O],
TYR	25	CG	15	2	12[C], 3[O],
TRP	27	CZ2	1	2	1[C],
TRP	27	CG	7	2	4[C], 3[O],
TRP	27	CE2	5	2	2[O], 3[C],
TRP	27	NE1	5	2	3[C], 2[O],
TRP	27	CD1	7	2	3[O], 4[C],
TRP	27	CD2	5	2	2[O], 3[C],
TRP	27	CE3	3	2	2[O], 1[C],
VAL	35	CG2	3	2	1[O], 2[C],
TYR	37	CD2	14	2	3[O], 11[C],
TYR	37	CE2	16	2	12[C], 4[O],
TYR	37	CE1	16	2	12[C], 4[O],
TYR	37	CG	14	2	3[O], 11[C],
TYR	37	CD1	16	2	12[C], 4[O],
TYR	37	CZ	16	2	12[C], 4[O],
ILE	39	CG1	16	2	12[C], 4[O],
ILE	39	CD1	16	2	4[O], 12[C],
ILE	39	CG2	15	2	4[O], 11[C],
MET	43	CE	4	2	3[C], 1[O],
MET	43	CG	3	2	1[O], 2[C],
MET	43	SD	3	2	2[C], 1[O],
VAL	44	CG1	9	2	8[C], 1[O],
VAL	44	CG2	8	2	7[C], 1[O],
ARG	47	CZ	9	2	1[O], 8[C],
ARG	47	CD	9	2	8[C], 1[O],
ARG	47	CG	9	2	8[C], 1[O],
ARG	47	NE	9	2	8[C], 1[O],
VAL	49	CG1	2	2	2[C],
VAL	49	CG2	6	2	1[O], 5[C],
TRP	68	CG	1	2	1[C],
TRP	68	CE2	15	2	3[O], 12[C],
TRP	68	CD1	4	2	4[C],
TRP	68	CD2	11	2	8[C], 3[O],
TRP	68	CZ3	11	2	3[O], 8[C],
TRP	68	NE1	15	2	3[O], 12[C],
TRP	68	CZ2	15	2	12[C], 3[O],
TRP	68	CE3	9	2	6[C], 3[O],
GLU	70	CG	10	2	1[O], 9[C],
GLU	70	OE2	15	2	12[C], 3[O],
GLU	70	CD	13	2	1[O], 12[C],
GLU	70	OE1	11	2	1[O], 10[C],
THR	72	OG1	7	2	6[C], 1[O],
THR	72	CG2	4	2	3[C], 1[O],
THR	74	OG1	8	2	7[C], 1[O],
THR	74	CG2	10	2	9[C], 1[O],
VAL	76	CG2	16	2	4[O], 12[C],
VAL	76	CG1	15	2	3[O], 12[C],
LEU	78	CG	10	2	3[O], 7[C],
LEU	78	CD2	11	2	3[O], 8[C],
LEU	78	CD1	10	2	3[O], 7[C],
PHE	80	CZ	6	2	3[C], 3[O],
PHE	80	CE2	4	2	3[O], 1[C],
PHE	80	CE1	5	2	2[C], 3[O],
LEU	87	CD1	7	2	4[C], 3[O],
LEU	87	CG	3	2	1[O], 2[C],
LEU	87	CD2	5	2	3[C], 2[O],
ILE	91	CD1	16	2	4[O], 12[C],
ILE	91	CG1	16	2	4[O], 12[C],
ILE	91	CG2	14	2	11[C], 3[O],
PHE	93	CG	8	2	7[C], 1[O],
PHE	93	CD1	8	2	7[C], 1[O],
PHE	93	CD2	8	2	7[C], 1[O],
PHE	93	CE2	10	2	1[O], 9[C],
PHE	93	CZ	12	2	10[C], 2[O],
PHE	93	CE1	10	2	1[O], 9[C],
PRO	94	CD	2	2	1[O], 1[C],
VAL	97	CG1	7	2	1[O], 6[C],
VAL	97	CG2	4	2	3[C], 1[O],
THR	104	CG2	4	2	1[O], 3[C],
THR	104	OG1	7	2	1[O], 6[C],
VAL	105	CG2	1	2	1[O],
GLN	108	NE2	3	2	1[O], 2[C],
GLN	108	OE1	4	2	1[O], 3[C],
GLN	108	CD	3	2	2[C], 1[O],
MET	115	SD	1	2	1[O],
VAL	130	CG1	2	2	2[C],
VAL	130	CG2	5	2	4[C], 1[O],
Total = 99


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