Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: CIT_D_4(1FQ0) / Model_2(1FQ0/A) = [3.4]	Download	428.44	8.88	MSKIEDVVKLGPVIPVLAFDSAEQGEHVSRALHAGGVKVLEITLRTAAGLAAIERASQLADDIVVGVGTITKPEHCAQAKKAGAKFGVSPGLTKDLHLAAQDAGLPLLPGVMTPSDLIQAIELGYDIVKFFPAQQAGGVEMLKAFYGPFPNLRFCPTGGITAETAPDFLKQPNVVCVGGSWLTPKPVVAAQDWAEITRLAQIASQL
Complex: PYR_B_10(1EUA) / Model_28(1EUA/B) = [3.3]	Download	129.47	15.60	MSKIEDVVKLGPVIPVLAFDSAEQGEHVSRALHAGGVKVLEITLRTAAGLAAIERASQLADDIVVGVGTITKPEHCAQAKKAGAKFGVSPGLTKDLHLAAQDAGLPLLPGVMTPSDLIQAIELGYDIVKFFPAQQAGGVEMLKAFYGPFPNLRFCPTGGITAETAPDFLKQPNVVCVGGSWLTPKPVVAAQDWAEITRLAQIASQL
Consensus [pKd Mean = 3.35]	-	278 (s=149)	12 (s=3)	MSKIEDVVKLGPVIPVLAFDSAEQGEHVSRALHAGGVKVLEITLRTAAGLAAIERASQLADDIVVGVGTITKPEHCAQAKKAGAKFGVSPGLTKDLHLAAQDAGLPLLPGVMTPSDLIQAIELGYDIVKFFPAQQAGGVEMLKAFYGPFPNLRFCPTGGITAETAPDFLKQPNVVCVGGSWLTPKPVVAAQDWAEITRLAQIASQL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	41	OE2	19	2	10[O], 9[C],
GLU	41	CD	17	2	9[C], 8[O],
GLU	41	CB	1	2	1[O],
GLU	41	CG	8	2	5[O], 3[C],
GLU	41	OE1	14	2	7[O], 7[C],
THR	43	C	1	2	1[O],
THR	43	OG1	3	2	3[O],
THR	43	CA	4	2	1[C], 3[O],
THR	43	N	1	2	1[O],
THR	43	CB	8	2	3[C], 5[O],
THR	43	CG2	15	2	7[C], 8[O],
LEU	44	N	1	2	1[O],
ARG	45	CG	5	2	1[C], 4[O],
ARG	45	CD	7	2	5[O], 2[C],
ARG	45	NE	12	2	6[O], 6[C],
ARG	45	CZ	13	2	7[O], 6[C],
GLY	68	CA	11	2	5[C], 6[O],
GLY	68	C	10	2	6[O], 4[C],
GLY	68	N	2	2	2[O],
GLY	68	O	6	2	4[O], 2[C],
THR	69	O	5	2	4[O], 1[C],
THR	69	CB	9	2	4[C], 5[O],
THR	69	OG1	15	2	7[O], 8[C],
THR	69	N	13	2	6[C], 7[O],
THR	69	CG2	8	2	3[C], 5[O],
THR	69	C	7	2	4[O], 3[C],
THR	69	CA	10	2	4[C], 6[O],
ILE	70	O	1	2	1[O],
ILE	70	N	6	2	4[O], 2[C],
VAL	88	CA	2	2	1[O], 1[C],
VAL	88	C	7	2	3[O], 4[C],
VAL	88	N	1	2	1[O],
VAL	88	CB	11	2	6[O], 5[C],
VAL	88	CG1	14	2	7[C], 7[O],
VAL	88	CG2	2	2	2[O],
VAL	88	O	8	2	4[O], 4[C],
SER	89	CB	1	2	1[O],
SER	89	C	13	2	6[O], 7[C],
SER	89	CA	9	2	4[C], 5[O],
SER	89	N	8	2	4[C], 4[O],
SER	89	OG	1	2	1[O],
SER	89	O	12	2	5[O], 7[C],
PRO	90	CA	14	2	8[C], 6[O],
PRO	90	O	3	2	1[O], 2[C],
PRO	90	CB	14	2	6[O], 8[C],
PRO	90	CG	12	2	6[C], 6[O],
PRO	90	C	6	2	4[C], 2[O],
PRO	90	N	13	2	6[O], 7[C],
PRO	90	CD	11	2	6[C], 5[O],
GLY	91	N	1	2	1[O],
GLY	110	N	1	2	1[O],
GLY	110	CA	1	2	1[O],
LYS	129	CB	3	2	1[C], 2[O],
LYS	129	CG	6	2	3[C], 3[O],
LYS	129	CA	1	2	1[O],
LYS	129	CE	10	2	4[C], 6[O],
LYS	129	NZ	13	2	6[O], 7[C],
LYS	129	CD	9	2	4[C], 5[O],
PHE	131	CG	10	2	3[O], 7[C],
PHE	131	CD1	12	2	7[C], 5[O],
PHE	131	CE2	13	2	4[O], 9[C],
PHE	131	CD2	10	2	7[C], 3[O],
PHE	131	CB	8	2	6[C], 2[O],
PHE	131	CA	2	2	1[O], 1[C],
PHE	131	N	1	2	1[O],
PHE	131	CZ	12	2	8[C], 4[O],
PHE	131	CE1	15	2	7[O], 8[C],
CYS	155	O	1	2	1[O],
THR	157	OG1	8	2	4[C], 4[O],
THR	157	N	1	2	1[O],
THR	157	O	4	2	2[O], 2[C],
THR	157	CB	9	2	5[C], 4[O],
THR	157	C	4	2	2[C], 2[O],
THR	157	CA	3	2	2[O], 1[C],
THR	157	CG2	12	2	7[C], 5[O],
GLY	158	N	2	2	1[C], 1[O],
GLY	178	CA	1	2	1[O],
SER	180	OG	1	2	1[O],
Total = 78


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