Atome 2 Filter

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

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ATP_B_7(5E3I) / Model_21(5E3I/B) = [7.9]	Download	1151.20	14.67	MSSIVAIKGFNDVLPTQTAAWRRLEQHLASLMDAYGYQQIRLPIVEQTGLFKRAIGDATDIVEKEMYTFFDKGNPPESLTLRPEGTAGCVRALVEHNLLRGATPRVWYMGPMFRYEKPQKGRYRQFHQFGVETFGVATPDIDAELIMLTARLWKRMGVDHMVQLELNTLGETDERTEYRNALVAFLNEHKDALDEDSQRRLTTNPLRILDSKIESTQKILENAPKLHDFLKEDSLSHFQQLQDYLTAAGIKFVINQKLVRGLDYYNKTVFEWTTTALGSQGTVCAGGRYDGLVGQLKGKADQSVPAVGFAMGMERLLLLLEQVEQAEIVRHCEAFLVAEPAYQSKALVLAEQLRDQLEAANSNIRIKTGSQSSMKSQMKKADQAGAVYAIILGEREWEAQQLAVKELATAEQSQVALAELVPFLIEKFTK
Complex: AMP_A_3(4RDX) / Model_8(4RDX/A) = [6.8]	Download	1134.21	10.21	MSSIVAIKGFNDVLPTQTAAWRRLEQHLASLMDAYGYQQIRLPIVEQTGLFKRAIGDATDIVEKEMYTFFDKGNPPESLTLRPEGTAGCVRALVEHNLLRGATPRVWYMGPMFRYEKPQKGRYRQFHQFGVETFGVATPDIDAELIMLTARLWKRMGVDHMVQLELNTLGETDERTEYRNALVAFLNEHKDALDEDSQRRLTTNPLRILDSKIESTQKILENAPKLHDFLKEDSLSHFQQLQDYLTAAGIKFVINQKLVRGLDYYNKTVFEWTTTALGSQGTVCAGGRYDGLVGQLKGKADQSVPAVGFAMGMERLLLLLEQVEQAEIVRHCEAFLVAEPAYQSKALVLAEQLRDQLEAANSNIRIKTGSQSSMKSQMKKADQAGAVYAIILGEREWEAQQLAVKELATAEQSQVALAELVPFLIEKFTK
Complex: HIS_A_3(4E51) / Model_6(4E51/A) = [3.3]	Download	5080.10	32.30	MSSIVAIKGFNDVLPTQTAAWRRLEQHLASLMDAYGYQQIRLPIVEQTGLFKRAIGDATDIVEKEMYTFFDKGNPPESLTLRPEGTAGCVRALVEHNLLRGATPRVWYMGPMFRYEKPQKGRYRQFHQFGVETFGVATPDIDAELIMLTARLWKRMGVDHMVQLELNTLGETDERTEYRNALVAFLNEHKDALDEDSQRRLTTNPLRILDSKIESTQKILENAPKLHDFLKEDSLSHFQQLQDYLTAAGIKFVINQKLVRGLDYYNKTVFEWTTTALGSQGTVCAGGRYDGLVGQLKGKADQSVPAVGFAMGMERLLLLLEQVEQAEIVRHCEAFLVAEPAYQSKALVLAEQLRDQLEAANSNIRIKTGSQSSMKSQMKKADQAGAVYAIILGEREWEAQQLAVKELATAEQSQVALAELVPFLIEKFTK
Consensus [pKd Mean = 6.00]	-	2455 (s=1856)	19 (s=9)	MSSIVAIKGFNDVLPTQTAAWRRLEQHLASLMDAYGYQQIRLPIVEQTGLFKRAIGDATDIVEKEMYTFFDKGNPPESLTLRPEGTAGCVRALVEHNLLRGATPRVWYMGPMFRYEKPQKGRYRQFHQFGVETFGVATPDIDAELIMLTARLWKRMGVDHMVQLELNTLGETDERTEYRNALVAFLNEHKDALDEDSQRRLTTNPLRILDSKIESTQKILENAPKLHDFLKEDSLSHFQQLQDYLTAAGIKFVINQKLVRGLDYYNKTVFEWTTTALGSQGTVCAGGRYDGLVGQLKGKADQSVPAVGFAMGMERLLLLLEQVEQAEIVRHCEAFLVAEPAYQSKALVLAEQLRDQLEAANSNIRIKTGSQSSMKSQMKKADQAGAVYAIILGEREWEAQQLAVKELATAEQSQVALAELVPFLIEKFTK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	61	CD1	3	3	2[O], 1[P],
ILE	61	CG1	2	3	2[O],
GLU	65	OE1	1	3	1[O],
GLU	65	OE2	1	3	1[O],
PRO	83	C	1	3	1[O],
PRO	83	O	3	3	3[O],
GLU	84	CB	6	3	2[C], 3[O], 1[N],
GLU	84	CA	4	3	1[N], 2[O], 1[C],
GLU	84	C	2	3	1[O], 1[N],
GLU	84	OE2	11	3	3[N], 6[C], 2[O],
GLU	84	OE1	3	3	1[N], 1[O], 1[C],
GLU	84	CD	5	3	1[O], 3[C], 1[N],
GLU	84	N	1	3	1[O],
GLU	84	CG	6	3	1[N], 2[O], 3[C],
GLY	85	N	3	3	1[C], 1[O], 1[N],
GLY	85	C	1	3	1[N],
GLY	85	CA	1	3	1[N],
THR	86	CB	8	3	3[N], 5[C],
THR	86	C	1	3	1[N],
THR	86	OG1	10	3	1[O], 6[C], 3[N],
THR	86	CA	5	3	2[N], 3[C],
THR	86	N	5	3	3[C], 2[N],
THR	86	CG2	6	3	3[N], 3[C],
TYR	108	CZ	3	3	2[N], 1[C],
TYR	108	CE2	1	3	1[C],
ARG	114	CA	2	3	2[N],
ARG	114	NE	21	3	5[N], 2[P], 8[O], 6[C],
ARG	114	C	1	3	1[N],
ARG	114	CZ	27	3	3[P], 5[N], 7[C], 12[O],
ARG	114	CD	14	3	6[C], 4[O], 4[N],
ARG	114	CG	7	3	4[N], 3[C],
ARG	114	N	2	3	2[N],
ARG	114	CB	6	3	3[N], 3[C],
ARG	114	O	1	3	1[N],
GLU	116	CD	6	3	2[C], 1[O], 3[N],
GLU	116	CB	1	3	1[N],
GLU	116	CG	2	3	1[C], 1[N],
GLU	116	OE2	6	3	2[C], 1[O], 1[P], 2[N],
GLU	116	OE1	10	3	4[C], 2[O], 4[N],
GLY	121	C	14	3	6[N], 8[C],
GLY	121	CA	6	3	2[C], 4[N],
GLY	121	O	20	3	10[C], 1[O], 9[N],
ARG	122	O	8	3	4[N], 4[C],
ARG	122	N	12	3	6[N], 6[C],
ARG	122	CA	14	3	6[N], 8[C],
ARG	122	CZ	10	3	2[C], 4[O], 1[P], 3[N],
ARG	122	CG	17	3	8[C], 2[O], 7[N],
ARG	122	CB	13	3	7[C], 6[N],
ARG	122	CD	9	3	4[N], 2[O], 3[C],
ARG	122	NE	9	3	2[O], 3[C], 3[N], 1[P],
ARG	122	C	12	3	6[N], 6[C],
TYR	123	CZ	3	3	2[C], 1[N],
TYR	123	N	14	3	8[C], 6[N],
TYR	123	CD1	3	3	2[N], 1[C],
TYR	123	CE2	6	3	2[C], 4[N],
TYR	123	CD2	9	3	4[C], 5[N],
TYR	123	CB	8	3	4[C], 4[N],
TYR	123	CA	8	3	4[C], 4[N],
TYR	123	C	9	3	4[N], 5[C],
TYR	123	CG	7	3	3[N], 4[C],
TYR	123	O	15	3	7[C], 8[N],
ARG	124	N	6	3	2[C], 4[N],
ARG	124	O	1	3	1[N],
ARG	124	CA	2	3	2[N],
ARG	124	C	2	3	2[N],
GLN	125	O	1	3	1[N],
GLN	125	C	2	3	2[N],
PHE	126	CB	18	3	10[N], 8[C],
PHE	126	N	6	3	2[N], 4[C],
PHE	126	C	4	3	2[N], 2[C],
PHE	126	CD1	21	3	10[N], 11[C],
PHE	126	CE1	22	3	10[N], 1[O], 11[C],
PHE	126	CD2	26	3	2[O], 14[C], 10[N],
PHE	126	CA	8	3	4[N], 4[C],
PHE	126	CG	23	3	12[C], 1[O], 10[N],
PHE	126	CZ	27	3	12[C], 5[O], 10[N],
PHE	126	CE2	31	3	5[O], 16[C], 10[N],
HIS	127	O	5	3	2[N], 1[O], 2[C],
HIS	127	N	4	3	2[C], 2[N],
GLN	128	CG	16	3	2[N], 8[C], 6[O],
GLN	128	OE1	14	3	7[O], 5[C], 1[P], 1[N],
GLN	128	CD	22	3	1[P], 4[N], 10[C], 7[O],
GLN	128	NE2	38	3	2[P], 5[N], 18[C], 13[O],
GLN	128	CB	2	3	2[O],
GLN	128	CA	1	3	1[O],
VAL	131	O	5	3	2[N], 3[C],
VAL	131	N	2	3	1[C], 1[N],
VAL	131	C	2	3	1[N], 1[C],
GLU	132	OE2	8	3	5[C], 3[N],
GLU	132	CG	3	3	2[C], 1[N],
GLU	132	CD	5	3	3[C], 2[N],
GLU	132	N	1	3	1[N],
GLU	132	CB	1	3	1[N],
GLU	132	CA	1	3	1[N],
GLU	132	OE1	5	3	3[C], 2[N],
ARG	260	CZ	14	3	8[O], 4[C], 2[P],
ARG	260	CB	1	3	1[O],
ARG	260	CA	1	3	1[O],
ARG	260	NE	6	3	3[O], 3[C],
ARG	260	CD	2	3	2[O],
GLY	261	N	2	3	2[O],
LEU	262	CD2	9	3	2[N], 3[O], 4[C],
LEU	262	CG	6	3	2[C], 3[O], 1[N],
LEU	262	CB	1	3	1[C],
LEU	262	CD1	9	3	1[P], 1[N], 3[C], 4[O],
TYR	264	CE1	8	3	5[C], 3[N],
TYR	264	CZ	9	3	3[N], 6[C],
TYR	264	CE2	4	3	2[N], 2[C],
TYR	264	CD1	2	3	1[N], 1[C],
TYR	265	CZ	10	3	6[C], 1[O], 3[N],
TYR	265	CE1	7	3	2[N], 5[C],
TYR	265	CD1	2	3	1[N], 1[C],
TYR	265	CE2	6	3	1[N], 4[C], 1[O],
TYR	265	CG	1	3	1[N],
TYR	265	CD2	1	3	1[N],
GLU	271	OE2	1	3	1[O],
TRP	272	O	1	3	1[O],
SER	279	C	1	3	1[O],
SER	279	O	3	3	2[O], 1[P],
GLN	280	OE1	1	3	1[O],
GLN	280	C	1	3	1[O],
GLN	280	O	1	3	1[O],
GLN	280	CB	1	3	1[O],
GLN	280	CD	1	3	1[O],
GLN	280	N	1	3	1[O],
GLN	280	CA	1	3	1[O],
GLN	280	CG	1	3	1[O],
GLY	281	N	1	3	1[O],
THR	282	CB	15	3	2[P], 5[C], 8[O],
THR	282	OG1	8	3	1[P], 1[C], 6[O],
THR	282	O	19	3	2[N], 9[C], 8[O],
THR	282	CG2	19	3	8[C], 10[O], 1[P],
THR	282	C	10	3	4[O], 6[C],
THR	282	CA	9	3	4[C], 5[O],
THR	282	N	3	3	3[O],
VAL	283	CG1	2	3	2[O],
VAL	283	O	17	3	10[C], 6[O], 1[N],
VAL	283	CB	4	3	4[O],
VAL	283	C	13	3	5[O], 8[C],
VAL	283	CA	9	3	5[C], 4[O],
VAL	283	N	8	3	4[O], 4[C],
CYS	284	O	5	3	3[C], 2[O],
CYS	284	N	14	3	5[O], 9[C],
CYS	284	CA	13	3	5[O], 8[C],
CYS	284	C	11	3	4[O], 7[C],
CYS	284	CB	7	3	3[C], 4[O],
ALA	285	O	16	3	4[O], 10[C], 2[N],
ALA	285	C	11	3	3[O], 7[C], 1[N],
ALA	285	N	13	3	7[O], 6[C],
ALA	285	CA	12	3	6[O], 6[C],
ALA	285	CB	19	3	9[O], 8[C], 2[P],
GLY	286	O	2	3	1[C], 1[N],
GLY	286	C	6	3	2[N], 4[C],
GLY	286	CA	7	3	2[N], 5[C],
GLY	286	N	7	3	2[O], 4[C], 1[N],
GLY	287	CA	2	3	1[N], 1[C],
GLY	287	N	5	3	2[N], 3[C],
GLY	287	O	5	3	3[C], 2[N],
GLY	287	C	3	3	2[N], 1[C],
TYR	289	CB	1	3	1[C],
TYR	289	CD2	1	3	1[C],
TYR	289	CE2	2	3	1[N], 1[C],
TYR	289	CD1	5	3	3[C], 2[N],
TYR	289	CE1	5	3	3[C], 2[N],
TYR	289	CG	3	3	1[C], 2[N],
TYR	289	CZ	4	3	2[N], 2[C],
VAL	307	CA	2	3	1[N], 1[C],
VAL	307	C	2	3	1[C], 1[N],
VAL	307	O	2	3	1[C], 1[N],
GLY	308	C	6	3	4[C], 2[N],
GLY	308	N	5	3	3[C], 2[N],
GLY	308	O	6	3	4[C], 2[N],
GLY	308	CA	5	3	2[N], 3[C],
PHE	309	C	8	3	5[C], 3[N],
PHE	309	CB	6	3	4[C], 2[N],
PHE	309	N	6	3	4[C], 2[N],
PHE	309	O	6	3	4[C], 2[N],
PHE	309	CG	1	3	1[C],
PHE	309	CA	7	3	2[N], 5[C],
ALA	310	O	22	3	10[O], 11[C], 1[P],
ALA	310	CB	21	3	8[O], 9[C], 1[P], 3[N],
ALA	310	N	13	3	3[N], 8[C], 2[O],
ALA	310	C	16	3	8[C], 8[O],
ALA	310	CA	15	3	2[N], 9[C], 4[O],
MET	311	C	17	3	1[N], 6[O], 10[C],
MET	311	CA	16	3	6[O], 10[C],
MET	311	CG	1	3	1[O],
MET	311	CB	4	3	1[C], 3[O],
MET	311	N	11	3	5[O], 6[C],
MET	311	O	10	3	4[O], 6[C],
GLY	312	CA	22	3	4[N], 12[C], 6[O],
GLY	312	O	4	3	2[C], 2[O],
GLY	312	N	21	3	11[C], 6[O], 4[N],
GLY	312	C	9	3	4[C], 3[O], 2[N],
MET	313	N	3	3	2[O], 1[C],
GLU	314	CB	4	3	2[C], 2[N],
GLU	314	OE2	1	3	1[C],
GLU	314	OE1	7	3	4[N], 3[C],
GLU	314	CD	4	3	2[C], 2[N],
GLU	314	CG	2	3	2[C],
ARG	315	CA	1	3	1[O],
ARG	315	CZ	37	3	18[C], 10[O], 8[N], 1[P],
ARG	315	CG	15	3	9[C], 2[O], 4[N],
ARG	315	CB	7	3	2[N], 2[O], 3[C],
ARG	315	N	4	3	2[O], 2[N],
ARG	315	CD	20	3	4[N], 10[C], 6[O],
ARG	315	NE	32	3	16[C], 8[O], 8[N],
Total = 207


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