Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: FAD_B_7(3NTD) / Model_22(3NTD/B) = [13.0]	Download	718.56	24.47	MKIVIVGGVAGGMSAATRLRRLMEDAEIVVFEKGPYVSFANCGLPYYLSGEISERENLLVQTPESLSARFCLDVRPNHEVTAIFPENKTVEVVHEGQKHIEQYDALVLSPGAKPVVPSIPGITEADNVFSIRNVPDIDKVMHALEKQPKRAVIVGAGFIGLEMAENLKRRGLEVMVIEQAPHILPTLDEEMAAFIEKELSHQGVEVITSHAVAGFEDHGKRLRLDDGRTIPADLVILSIGVRPDNQLAVTAGIELGIRGGILVDERYQTNIPDIYAVGDAIVVKQQITGKDALISLASPANRQGRQVADTISGISRRNQGGIGTAIIRTFGMTAASTGLSERTAKENELSFEVIHVSGKDHASYYPEATDILLKLIFHPETGEIYGAQGVGAKGVDKRIDILATAIKGHLTIFDLPELELTYAPPFGSAKDPVNMLGYAAMNIAEGLSETVQWHELPTELAKGKILLDVRTAEELEKGKFKEAKHIPLNELRDRLNELDSQQEYIVSCHSGLRSYLAERILKQSGYHVKNLDGAFSLYQTVRPEELIYPNK
Consensus [pKd Mean = 13.00]	-	718 (s=0)	24 (s=0)	MKIVIVGGVAGGMSAATRLRRLMEDAEIVVFEKGPYVSFANCGLPYYLSGEISERENLLVQTPESLSARFCLDVRPNHEVTAIFPENKTVEVVHEGQKHIEQYDALVLSPGAKPVVPSIPGITEADNVFSIRNVPDIDKVMHALEKQPKRAVIVGAGFIGLEMAENLKRRGLEVMVIEQAPHILPTLDEEMAAFIEKELSHQGVEVITSHAVAGFEDHGKRLRLDDGRTIPADLVILSIGVRPDNQLAVTAGIELGIRGGILVDERYQTNIPDIYAVGDAIVVKQQITGKDALISLASPANRQGRQVADTISGISRRNQGGIGTAIIRTFGMTAASTGLSERTAKENELSFEVIHVSGKDHASYYPEATDILLKLIFHPETGEIYGAQGVGAKGVDKRIDILATAIKGHLTIFDLPELELTYAPPFGSAKDPVNMLGYAAMNIAEGLSETVQWHELPTELAKGKILLDVRTAEELEKGKFKEAKHIPLNELRDRLNELDSQQEYIVSCHSGLRSYLAERILKQSGYHVKNLDGAFSLYQTVRPEELIYPNK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	6	CG2	11	1	5[N], 5[C], 1[O],
VAL	6	CG1	15	1	1[O], 5[N], 9[C],
VAL	9	CG2	22	1	2[P], 11[O], 8[C], 1[N],
VAL	9	CG1	21	1	8[C], 2[P], 11[O],
SER	14	OG	1	1	1[O],
VAL	30	CG1	1	1	1[N],
PHE	31	CD2	4	1	2[C], 2[N],
PHE	31	CZ	1	1	1[C],
PHE	31	CE1	2	1	1[C], 1[N],
PHE	31	CG	7	1	3[N], 4[C],
PHE	31	CD1	3	1	2[N], 1[C],
PHE	31	CE2	2	1	1[N], 1[C],
GLU	32	CD	21	1	6[O], 1[P], 10[C], 4[N],
GLU	32	OE2	21	1	6[O], 1[P], 4[N], 10[C],
GLU	32	CG	16	1	9[C], 3[N], 4[O],
GLU	32	OE1	23	1	8[O], 1[P], 10[C], 4[N],
LYS	33	CG	18	1	3[O], 5[N], 10[C],
LYS	33	CD	18	1	3[O], 5[N], 10[C],
LYS	33	CE	18	1	5[N], 10[C], 3[O],
LYS	33	NZ	18	1	3[O], 5[N], 10[C],
PRO	35	CD	2	1	2[O],
VAL	37	CG1	2	1	1[C], 1[O],
PHE	39	CE2	14	1	5[C], 1[P], 8[O],
PHE	39	CD2	11	1	1[P], 6[O], 4[C],
PHE	39	CZ	16	1	9[O], 1[P], 6[C],
PHE	39	CE1	18	1	9[C], 8[O], 1[P],
PHE	39	CD1	9	1	2[C], 6[O], 1[P],
PHE	39	CG	7	1	1[C], 1[P], 5[O],
ASN	41	CG	32	1	10[O], 2[P], 3[N], 17[C],
ASN	41	OD1	32	1	10[O], 2[P], 17[C], 3[N],
ASN	41	ND2	35	1	11[O], 2[P], 19[C], 3[N],
CYS	42	SG	26	1	4[N], 17[C], 5[O],
LEU	44	CD2	5	1	5[C],
LEU	44	CD1	9	1	1[O], 8[C],
LEU	44	CG	8	1	8[C],
PRO	45	CG	11	1	1[O], 9[C], 1[N],
PRO	45	CD	11	1	1[N], 9[C], 1[O],
TYR	46	CE2	6	1	1[N], 4[C], 1[O],
TYR	46	CZ	3	1	1[N], 1[C], 1[O],
TYR	46	CD2	4	1	1[O], 2[C], 1[N],
LEU	48	CD1	1	1	1[C],
GLU	79	CG	12	1	5[N], 6[C], 1[O],
GLU	79	OE2	13	1	5[N], 7[C], 1[O],
GLU	79	OE1	11	1	5[C], 5[N], 1[O],
GLU	79	CD	13	1	1[O], 5[N], 7[C],
VAL	80	CG1	8	1	4[C], 4[N],
VAL	80	CG2	9	1	5[N], 4[C],
THR	81	OG1	1	1	1[N],
THR	81	CG2	3	1	2[N], 1[C],
VAL	90	CG2	1	1	1[N],
VAL	90	CG1	2	1	1[N], 1[C],
SER	109	OG	16	1	9[O], 2[P], 5[C],
PRO	110	CG	21	1	5[N], 10[C], 5[O], 1[P],
PRO	110	CD	22	1	6[O], 2[P], 5[N], 9[C],
LYS	113	CD	2	1	1[N], 1[C],
LYS	113	CG	4	1	1[O], 1[N], 2[C],
LYS	113	CE	9	1	1[O], 3[N], 5[C],
LYS	113	NZ	6	1	3[C], 3[N],
PRO	114	CD	1	1	1[C],
PRO	114	CG	1	1	1[C],
ILE	131	CG2	7	1	7[C],
ILE	131	CD1	1	1	1[C],
ILE	131	CG1	4	1	4[C],
ARG	132	CZ	22	1	2[N], 10[C], 2[P], 8[O],
ARG	132	NE	20	1	2[P], 8[O], 2[N], 8[C],
ARG	132	CG	16	1	6[O], 1[P], 9[C],
ARG	132	CD	16	1	8[C], 7[O], 1[P],
ASN	133	OD1	1	1	1[O],
ASN	133	CG	4	1	2[O], 2[C],
ASN	133	ND2	6	1	3[C], 3[O],
ASP	136	OD2	1	1	1[C],
ILE	137	CD1	3	1	3[C],
ILE	137	CG1	1	1	1[C],
PHE	158	CD1	21	1	14[C], 4[N], 3[O],
PHE	158	CE2	23	1	4[O], 15[C], 4[N],
PHE	158	CZ	23	1	4[O], 4[N], 15[C],
PHE	158	CE1	23	1	15[C], 4[N], 4[O],
PHE	158	CG	18	1	12[C], 4[N], 2[O],
PHE	158	CD2	17	1	2[O], 11[C], 4[N],
ILE	159	CD1	17	1	1[O], 3[N], 13[C],
ILE	159	CG2	9	1	8[C], 1[N],
ILE	159	CG1	17	1	2[O], 12[C], 3[N],
GLU	162	CD	14	1	1[O], 10[C], 3[N],
GLU	162	OE1	15	1	1[O], 11[C], 3[N],
GLU	162	CG	8	1	1[O], 6[C], 1[N],
GLU	162	OE2	16	1	4[N], 11[C], 1[O],
MET	163	SD	1	1	1[C],
MET	163	CG	2	1	2[C],
SER	238	OG	1	1	1[C],
VAL	241	CG2	6	1	5[C], 1[O],
VAL	241	CG1	6	1	6[C],
ASP	244	OD1	7	1	3[N], 4[C],
ASP	244	CG	14	1	1[O], 8[C], 5[N],
ASP	244	OD2	17	1	5[N], 10[C], 2[O],
LEU	247	CG	8	1	5[C], 3[N],
LEU	247	CD2	10	1	5[C], 5[N],
LEU	247	CD1	5	1	2[C], 3[N],
VAL	277	CG2	5	1	1[P], 4[O],
ASP	279	OD2	25	1	2[P], 10[O], 11[C], 2[N],
ASP	279	CG	23	1	2[N], 9[C], 10[O], 2[P],
ASP	279	OD1	24	1	2[N], 9[C], 2[P], 11[O],
ILE	281	CG1	1	1	1[O],
ILE	281	CG2	1	1	1[O],
ILE	281	CD1	1	1	1[O],
ILE	294	CG2	2	1	2[O],
SER	295	OG	8	1	2[O], 5[C], 1[N],
LEU	296	CG	18	1	4[O], 10[C], 4[N],
LEU	296	CD2	20	1	4[O], 12[C], 4[N],
LEU	296	CD1	12	1	6[C], 3[N], 3[O],
SER	298	OG	2	1	1[C], 1[O],
PRO	299	CG	3	1	1[C], 2[O],
PRO	299	CD	6	1	2[N], 2[C], 2[O],
ASN	301	CG	3	1	2[O], 1[C],
ASN	301	ND2	12	1	4[C], 1[N], 1[P], 6[O],
GLN	303	OE1	4	1	1[P], 3[O],
ILE	326	CG2	5	1	1[N], 2[C], 2[O],
ILE	327	CG1	1	1	1[O],
ILE	327	CD1	1	1	1[O],
Total = 118


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