Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C7_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 C7_S1
Complex: NAD_B_18(4WUO) / Model_53(4WUO/B) = [7.9]	Download	1713.00	7.78	MSKQILILAGDGIGPEIVGAAEKVLNKVNEKFNLSLTWEHGLLGGAAIDAHGEPYPAVTSEQAKKADAILLGAVGGPKWDTIERSIRPERGLLKIRSELNLFANLRPAILYPQLADASSLKPEIVAGLDILIVRELTGGIYFGQPRGIRELENGEKQGYNTDVYSESEIKRIAKVAFELAGLRGGKVCSVDKANVLEVTELWKQTVTDLQQANYPNIQLSHMYVDNAAMQLVRAPKQFDVIVTGNLFGDILSDEAAMLTGSIGMLPSASLDENGKGMYEPCHGSAPDIAGQNVANPLATILSVAMMLRYTFREEAAAKAIEDAVGQVLDQGLRTADIMSEGMTKVGTAEMGEAVVAALA
Complex: 48Y_A_2(5HN4) / Model_110(5HN4/A) = [3.8]	Download	966.83	8.05	MSKQILILAGDGIGPEIVGAAEKVLNKVNEKFNLSLTWEHGLLGGAAIDAHGEPYPAVTSEQAKKADAILLGAVGGPKWDTIERSIRPERGLLKIRSELNLFANLRPAILYPQLADASSLKPEIVAGLDILIVRELTGGIYFGQPRGIRELENGEKQGYNTDVYSESEIKRIAKVAFELAGLRGGKVCSVDKANVLEVTELWKQTVTDLQQANYPNIQLSHMYVDNAAMQLVRAPKQFDVIVTGNLFGDILSDEAAMLTGSIGMLPSASLDENGKGMYEPCHGSAPDIAGQNVANPLATILSVAMMLRYTFREEAAAKAIEDAVGQVLDQGLRTADIMSEGMTKVGTAEMGEAVVAALA
Complex: IPM_B_6(1A05) / Model_21(1A05/B) = [3.7]	Download	632.47	8.36	MSKQILILAGDGIGPEIVGAAEKVLNKVNEKFNLSLTWEHGLLGGAAIDAHGEPYPAVTSEQAKKADAILLGAVGGPKWDTIERSIRPERGLLKIRSELNLFANLRPAILYPQLADASSLKPEIVAGLDILIVRELTGGIYFGQPRGIRELENGEKQGYNTDVYSESEIKRIAKVAFELAGLRGGKVCSVDKANVLEVTELWKQTVTDLQQANYPNIQLSHMYVDNAAMQLVRAPKQFDVIVTGNLFGDILSDEAAMLTGSIGMLPSASLDENGKGMYEPCHGSAPDIAGQNVANPLATILSVAMMLRYTFREEAAAKAIEDAVGQVLDQGLRTADIMSEGMTKVGTAEMGEAVVAALA
Complex: ICT_A_2(5HN5) / Model_109(5HN5/A) = [3.2]	Download	583.31	7.88	MSKQILILAGDGIGPEIVGAAEKVLNKVNEKFNLSLTWEHGLLGGAAIDAHGEPYPAVTSEQAKKADAILLGAVGGPKWDTIERSIRPERGLLKIRSELNLFANLRPAILYPQLADASSLKPEIVAGLDILIVRELTGGIYFGQPRGIRELENGEKQGYNTDVYSESEIKRIAKVAFELAGLRGGKVCSVDKANVLEVTELWKQTVTDLQQANYPNIQLSHMYVDNAAMQLVRAPKQFDVIVTGNLFGDILSDEAAMLTGSIGMLPSASLDENGKGMYEPCHGSAPDIAGQNVANPLATILSVAMMLRYTFREEAAAKAIEDAVGQVLDQGLRTADIMSEGMTKVGTAEMGEAVVAALA
Consensus [pKd Mean = 4.65]	-	973 (s=451)	8 (s=0)	MSKQILILAGDGIGPEIVGAAEKVLNKVNEKFNLSLTWEHGLLGGAAIDAHGEPYPAVTSEQAKKADAILLGAVGGPKWDTIERSIRPERGLLKIRSELNLFANLRPAILYPQLADASSLKPEIVAGLDILIVRELTGGIYFGQPRGIRELENGEKQGYNTDVYSESEIKRIAKVAFELAGLRGGKVCSVDKANVLEVTELWKQTVTDLQQANYPNIQLSHMYVDNAAMQLVRAPKQFDVIVTGNLFGDILSDEAAMLTGSIGMLPSASLDENGKGMYEPCHGSAPDIAGQNVANPLATILSVAMMLRYTFREEAAAKAIEDAVGQVLDQGLRTADIMSEGMTKVGTAEMGEAVVAALA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	13	CB	2	4	1[N], 1[C],
ILE	13	CG1	7	4	3[N], 4[C],
ILE	13	CD1	10	4	5[N], 5[C],
ILE	13	CG2	1	4	1[C],
ILE	17	CG2	2	4	1[C], 1[N],
ILE	17	CB	1	4	1[N],
ILE	17	CD1	1	4	1[N],
GLY	72	O	3	4	1[N], 1[O], 1[C],
GLY	72	C	3	4	1[O], 1[N], 1[C],
ALA	73	CB	9	4	2[N], 2[O], 5[C],
ALA	73	O	2	4	1[O], 1[C],
ALA	73	CA	6	4	4[C], 1[N], 1[O],
ALA	73	N	3	4	1[C], 1[N], 1[O],
ALA	73	C	5	4	1[N], 1[O], 3[C],
VAL	74	CB	3	4	1[O], 2[C],
VAL	74	CG1	4	4	3[O], 1[C],
VAL	74	C	12	4	7[C], 4[O], 1[N],
VAL	74	CA	6	4	4[C], 1[O], 1[N],
VAL	74	CG2	8	4	1[O], 2[N], 5[C],
VAL	74	N	9	4	5[C], 2[O], 2[N],
VAL	74	O	22	4	13[C], 2[N], 7[O],
GLY	75	O	5	4	3[C], 2[O],
GLY	75	N	10	4	4[O], 1[N], 5[C],
GLY	75	C	7	4	4[C], 3[O],
GLY	75	CA	9	4	3[O], 1[N], 5[C],
GLY	76	O	2	4	2[O],
GLY	76	CA	6	4	3[O], 3[C],
GLY	76	N	9	4	4[C], 5[O],
GLY	76	C	3	4	2[O], 1[C],
PRO	77	N	1	4	1[O],
ASP	80	OD1	1	4	1[O],
SER	85	CB	8	4	4[O], 4[C],
SER	85	N	3	4	2[O], 1[C],
SER	85	CA	4	4	3[O], 1[C],
SER	85	OG	10	4	4[O], 6[C],
SER	85	C	2	4	2[O],
ARG	87	CZ	1	4	1[O],
GLU	89	CG	13	4	9[C], 3[O], 1[N],
GLU	89	OE2	9	4	3[O], 1[N], 5[C],
GLU	89	CA	4	4	3[C], 1[O],
GLU	89	C	2	4	2[C],
GLU	89	O	3	4	3[C],
GLU	89	CB	5	4	4[C], 1[O],
GLU	89	CD	9	4	6[C], 2[O], 1[N],
GLU	89	OE1	6	4	2[O], 4[C],
LEU	92	CA	1	4	1[O],
LEU	92	CG	13	4	1[N], 5[O], 7[C],
LEU	92	CD2	23	4	16[C], 1[N], 6[O],
LEU	92	CB	12	4	4[O], 1[N], 7[C],
LEU	92	N	1	4	1[O],
LEU	92	CD1	11	4	6[C], 1[N], 4[O],
LEU	93	N	3	4	2[C], 1[O],
LEU	93	CG	19	4	12[C], 7[O],
LEU	93	CB	3	4	3[C],
LEU	93	CD1	17	4	7[O], 10[C],
LEU	93	CD2	23	4	13[C], 10[O],
ARG	96	NE	13	4	6[O], 7[C],
ARG	96	CZ	28	4	15[C], 12[O], 1[N],
ARG	96	CD	3	4	3[O],
ASN	104	ND2	5	4	1[C], 4[O],
ARG	106	NE	9	4	6[O], 3[C],
ARG	106	CZ	15	4	6[C], 9[O],
ARG	106	CD	2	4	2[O],
ARG	134	CZ	24	4	12[O], 12[C],
ARG	134	NE	12	4	9[O], 3[C],
ARG	134	CD	4	4	4[O],
LEU	136	CD1	1	4	1[O],
TYR	141	CE2	15	4	6[O], 9[C],
TYR	141	CG	3	4	3[O],
TYR	141	CZ	14	4	6[O], 8[C],
TYR	141	CD2	10	4	6[O], 4[C],
TYR	141	CD1	2	4	2[O],
TYR	141	CE1	9	4	6[O], 3[C],
ASN	245	OD1	4	4	1[C], 3[O],
ASN	245	O	1	4	1[O],
ASP	249	CA	7	4	7[O],
ASP	249	OD2	22	4	12[O], 10[C],
ASP	249	CG	26	4	14[O], 12[C],
ASP	249	C	3	4	3[O],
ASP	249	OD1	30	4	15[O], 15[C],
ASP	249	CB	16	4	5[C], 11[O],
ASP	249	O	3	4	3[O],
SER	252	OG	2	4	2[O],
ASP	253	OD2	4	4	3[O], 1[C],
ASP	253	CG	4	4	4[O],
ASP	253	OD1	8	4	2[C], 6[O],
SER	261	OG	6	4	2[N], 4[C],
ILE	262	CB	11	4	6[C], 3[N], 2[O],
ILE	262	CA	4	4	2[C], 1[N], 1[O],
ILE	262	C	8	4	4[N], 4[C],
ILE	262	CG1	7	4	4[C], 2[O], 1[N],
ILE	262	O	5	4	2[N], 3[C],
ILE	262	CG2	12	4	2[N], 1[P], 3[O], 6[C],
ILE	262	CD1	10	4	5[C], 3[O], 1[N], 1[P],
GLY	263	CA	10	4	5[N], 5[C],
GLY	263	C	4	4	2[N], 2[C],
GLY	263	N	10	4	5[N], 5[C],
GLY	263	O	4	4	2[N], 2[C],
MET	264	N	1	4	1[N],
GLU	279	CD	6	4	2[C], 1[N], 3[O],
GLU	279	OE1	8	4	3[C], 4[O], 1[N],
GLU	279	CG	1	4	1[N],
GLU	279	CB	1	4	1[N],
GLU	279	OE2	6	4	1[C], 1[N], 4[O],
PRO	280	O	3	4	2[C], 1[N],
PRO	280	C	1	4	1[N],
CYS	281	CA	1	4	1[N],
CYS	281	O	15	4	9[C], 5[O], 1[N],
CYS	281	C	5	4	3[C], 1[N], 1[O],
HIS	282	N	5	4	1[O], 2[N], 2[C],
HIS	282	CE1	5	4	2[N], 3[C],
HIS	282	ND1	9	4	4[C], 2[O], 3[N],
HIS	282	NE2	6	4	3[C], 3[N],
HIS	282	O	13	4	1[P], 3[N], 3[O], 6[C],
HIS	282	C	16	4	5[O], 3[N], 1[P], 7[C],
HIS	282	CG	9	4	4[N], 1[O], 4[C],
HIS	282	CD2	8	4	4[N], 4[C],
HIS	282	CB	12	4	3[N], 1[P], 4[O], 4[C],
HIS	282	CA	10	4	6[C], 2[O], 1[P], 1[N],
GLY	283	CA	23	4	11[C], 2[P], 3[N], 7[O],
GLY	283	C	22	4	2[P], 2[N], 7[O], 11[C],
GLY	283	O	18	4	1[P], 4[N], 5[O], 8[C],
GLY	283	N	22	4	9[C], 7[O], 2[P], 4[N],
SER	284	CA	10	4	5[C], 3[O], 1[P], 1[N],
SER	284	C	10	4	1[N], 1[P], 4[O], 4[C],
SER	284	CB	10	4	6[C], 1[N], 3[O],
SER	284	N	23	4	8[O], 2[P], 1[N], 12[C],
SER	284	O	4	4	2[O], 2[C],
SER	284	OG	11	4	6[C], 1[N], 4[O],
ALA	285	O	3	4	1[C], 2[O],
ALA	285	N	20	4	2[N], 2[P], 8[O], 8[C],
ALA	285	CB	22	4	6[O], 5[N], 1[P], 10[C],
ALA	285	CA	23	4	2[P], 2[N], 9[O], 10[C],
ALA	285	C	8	4	4[C], 3[O], 1[P],
PRO	286	CG	8	4	3[C], 5[O],
PRO	286	CB	2	4	2[C],
PRO	286	CD	12	4	4[C], 2[P], 6[O],
PRO	286	N	6	4	3[C], 3[O],
ASP	287	OD2	8	4	4[O], 4[C],
ASP	287	C	1	4	1[O],
ASP	287	O	1	4	1[O],
ASP	287	CA	1	4	1[O],
ASP	287	CG	8	4	4[O], 4[C],
ASP	287	N	2	4	1[O], 1[C],
ASP	287	CB	4	4	2[O], 2[C],
ASP	287	OD1	13	4	6[O], 1[N], 1[P], 5[C],
ILE	288	CG1	10	4	3[N], 1[O], 6[C],
ILE	288	CB	4	4	2[C], 1[O], 1[N],
ILE	288	CD1	13	4	1[O], 5[N], 7[C],
ILE	288	CG2	4	4	2[C], 1[N], 1[O],
ILE	288	N	1	4	1[O],
ILE	288	CA	1	4	1[O],
VAL	293	C	2	4	1[C], 1[N],
VAL	293	O	2	4	1[C], 1[N],
ALA	294	CA	7	4	4[C], 3[N],
ALA	294	N	3	4	2[C], 1[N],
ALA	294	CB	7	4	3[N], 4[C],
ALA	294	C	6	4	3[C], 3[N],
ALA	294	O	4	4	2[C], 2[N],
ASN	295	N	7	4	3[N], 4[C],
ASN	295	CB	6	4	3[N], 3[C],
ASN	295	C	4	4	2[N], 2[C],
ASN	295	O	6	4	3[N], 3[C],
ASN	295	OD1	2	4	2[N],
ASN	295	CG	4	4	2[C], 2[N],
ASN	295	ND2	4	4	2[C], 2[N],
ASN	295	CA	5	4	3[C], 2[N],
PRO	296	CA	1	4	1[N],
PRO	296	N	3	4	1[C], 2[N],
ALA	298	CB	1	4	1[N],
Total = 170


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