Atome 2 Filter

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

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ATP_B_6(3V4S) / Model_25(3V4S/B) = [7.7]	Download	950.44	5.77	MRMHLPTLLKNKEKSQRSRQMSSSKTIGIIGGGQLGQMMAISAIYMGHKVIALDPAADCPASRVAEIIVAPYNDVDALRQLADRCDVLTYEFENVDADGLDAVIKDGQLPQGTDLLRISQNRIFEKDFLSNKSQVTVAPYKVVTSSLDLADIDLSKNYVLKTATGGYDGHGQKVIRSEADLEAAYALADSADCVLEEFVNFDLEISVIVSGNGKEVTFFPVQENIHRNNILSKTIVPARISESLVDKAKAMAVRIAEQLNLSGTLCVEMFATDDDVIVNEIAPRPHNSGHYSIEACDFSQFDTHILGVLGAPLPVIKLHAPAVMLNVLGQHVEAAEQYVTENSSAHLHMYGKIEAKHNRKMGHVTLFSDVPDSVDELGEGIDF
Complex: A12_A_3(4MAM) / Model_81(4MAM/A) = [7.5]	Download	878.06	5.63	MRMHLPTLLKNKEKSQRSRQMSSSKTIGIIGGGQLGQMMAISAIYMGHKVIALDPAADCPASRVAEIIVAPYNDVDALRQLADRCDVLTYEFENVDADGLDAVIKDGQLPQGTDLLRISQNRIFEKDFLSNKSQVTVAPYKVVTSSLDLADIDLSKNYVLKTATGGYDGHGQKVIRSEADLEAAYALADSADCVLEEFVNFDLEISVIVSGNGKEVTFFPVQENIHRNNILSKTIVPARISESLVDKAKAMAVRIAEQLNLSGTLCVEMFATDDDVIVNEIAPRPHNSGHYSIEACDFSQFDTHILGVLGAPLPVIKLHAPAVMLNVLGQHVEAAEQYVTENSSAHLHMYGKIEAKHNRKMGHVTLFSDVPDSVDELGEGIDF
Complex: ADP_A_3(3V4S) / Model_5(3V4S/A) = [7.4]	Download	1084.27	5.67	MRMHLPTLLKNKEKSQRSRQMSSSKTIGIIGGGQLGQMMAISAIYMGHKVIALDPAADCPASRVAEIIVAPYNDVDALRQLADRCDVLTYEFENVDADGLDAVIKDGQLPQGTDLLRISQNRIFEKDFLSNKSQVTVAPYKVVTSSLDLADIDLSKNYVLKTATGGYDGHGQKVIRSEADLEAAYALADSADCVLEEFVNFDLEISVIVSGNGKEVTFFPVQENIHRNNILSKTIVPARISESLVDKAKAMAVRIAEQLNLSGTLCVEMFATDDDVIVNEIAPRPHNSGHYSIEACDFSQFDTHILGVLGAPLPVIKLHAPAVMLNVLGQHVEAAEQYVTENSSAHLHMYGKIEAKHNRKMGHVTLFSDVPDSVDELGEGIDF
Complex: AMP_B_5(3AW8) / Model_27(3AW8/B) = [5.5]	Download	999.39	6.10	MRMHLPTLLKNKEKSQRSRQMSSSKTIGIIGGGQLGQMMAISAIYMGHKVIALDPAADCPASRVAEIIVAPYNDVDALRQLADRCDVLTYEFENVDADGLDAVIKDGQLPQGTDLLRISQNRIFEKDFLSNKSQVTVAPYKVVTSSLDLADIDLSKNYVLKTATGGYDGHGQKVIRSEADLEAAYALADSADCVLEEFVNFDLEISVIVSGNGKEVTFFPVQENIHRNNILSKTIVPARISESLVDKAKAMAVRIAEQLNLSGTLCVEMFATDDDVIVNEIAPRPHNSGHYSIEACDFSQFDTHILGVLGAPLPVIKLHAPAVMLNVLGQHVEAAEQYVTENSSAHLHMYGKIEAKHNRKMGHVTLFSDVPDSVDELGEGIDF
Complex: ANP_A_2(4MA5) / Model_14(4MA5/A) = [5.3]	Download	1030.69	1.94	MRMHLPTLLKNKEKSQRSRQMSSSKTIGIIGGGQLGQMMAISAIYMGHKVIALDPAADCPASRVAEIIVAPYNDVDALRQLADRCDVLTYEFENVDADGLDAVIKDGQLPQGTDLLRISQNRIFEKDFLSNKSQVTVAPYKVVTSSLDLADIDLSKNYVLKTATGGYDGHGQKVIRSEADLEAAYALADSADCVLEEFVNFDLEISVIVSGNGKEVTFFPVQENIHRNNILSKTIVPARISESLVDKAKAMAVRIAEQLNLSGTLCVEMFATDDDVIVNEIAPRPHNSGHYSIEACDFSQFDTHILGVLGAPLPVIKLHAPAVMLNVLGQHVEAAEQYVTENSSAHLHMYGKIEAKHNRKMGHVTLFSDVPDSVDELGEGIDF
Consensus [pKd Mean = 6.68]	-	988 (s=70)	5 (s=1)	MRMHLPTLLKNKEKSQRSRQMSSSKTIGIIGGGQLGQMMAISAIYMGHKVIALDPAADCPASRVAEIIVAPYNDVDALRQLADRCDVLTYEFENVDADGLDAVIKDGQLPQGTDLLRISQNRIFEKDFLSNKSQVTVAPYKVVTSSLDLADIDLSKNYVLKTATGGYDGHGQKVIRSEADLEAAYALADSADCVLEEFVNFDLEISVIVSGNGKEVTFFPVQENIHRNNILSKTIVPARISESLVDKAKAMAVRIAEQLNLSGTLCVEMFATDDDVIVNEIAPRPHNSGHYSIEACDFSQFDTHILGVLGAPLPVIKLHAPAVMLNVLGQHVEAAEQYVTENSSAHLHMYGKIEAKHNRKMGHVTLFSDVPDSVDELGEGIDF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	93	CD	3	5	3[O],
GLU	93	OE2	7	5	1[P], 1[N], 5[O],
GLU	93	OE1	4	5	1[P], 3[O],
ASN	94	ND2	1	5	1[O],
ARG	122	CG	21	5	8[P], 13[O],
ARG	122	NE	45	5	4[C], 9[P], 31[O], 1[N],
ARG	122	CD	34	5	2[C], 1[N], 23[O], 8[P],
ARG	122	CZ	55	5	9[C], 10[P], 32[O], 4[N],
GLU	125	OE1	6	5	6[O],
GLU	125	OE2	7	5	7[O],
LYS	126	CE	22	5	9[N], 3[O], 10[C],
LYS	126	CD	3	5	3[N],
LYS	126	NZ	29	5	13[C], 2[P], 10[N], 4[O],
VAL	137	CG2	8	5	4[N], 4[C],
VAL	137	CG1	8	5	5[C], 3[N],
PRO	139	CG	2	5	2[N],
PRO	139	CD	6	5	1[C], 5[N],
ASN	157	OD1	2	5	1[N], 1[C],
ASN	157	ND2	5	5	3[N], 2[C],
ASN	157	CG	2	5	1[C], 1[N],
VAL	159	CG1	83	5	38[C], 25[N], 16[O], 4[P],
VAL	159	CG2	75	5	11[O], 25[N], 39[C],
LYS	161	NZ	126	5	51[C], 8[P], 42[O], 25[N],
LYS	161	CE	118	5	51[C], 34[O], 25[N], 8[P],
LYS	161	CD	94	5	37[C], 8[P], 18[N], 31[O],
LYS	161	CG	75	5	26[O], 15[N], 8[P], 26[C],
THR	162	OG1	3	5	3[O],
TYR	167	CE2	6	5	6[O],
TYR	167	CD1	23	5	1[N], 16[O], 6[P],
TYR	167	CD2	16	5	11[O], 5[P],
TYR	167	CZ	4	5	4[O],
TYR	167	CG	24	5	17[O], 1[N], 6[P],
TYR	167	CE1	10	5	8[O], 1[N], 1[P],
ASP	168	OD1	38	5	7[P], 25[O], 1[N], 5[C],
ASP	168	CG	32	5	3[C], 1[N], 21[O], 7[P],
ASP	168	OD2	23	5	1[C], 16[O], 1[N], 5[P],
HIS	170	CD2	3	5	3[O],
HIS	170	NE2	1	5	1[O],
HIS	170	ND1	2	5	2[O],
HIS	170	CG	3	5	3[O],
GLN	172	NE2	113	5	46[C], 16[N], 42[O], 9[P],
GLN	172	CD	104	5	43[C], 37[O], 15[N], 9[P],
GLN	172	OE1	117	5	47[C], 41[O], 21[N], 8[P],
GLN	172	CG	71	5	9[N], 30[O], 8[P], 24[C],
VAL	174	CG2	46	5	26[C], 5[O], 15[N],
VAL	174	CG1	19	5	8[N], 1[O], 10[C],
GLU	196	CD	62	5	25[C], 25[N], 8[O], 4[P],
GLU	196	CG	44	5	21[C], 19[N], 4[O],
GLU	196	OE1	68	5	23[N], 13[O], 3[P], 29[C],
GLU	196	OE2	69	5	28[C], 15[O], 22[N], 4[P],
GLU	197	CG	14	5	4[C], 10[N],
GLU	197	OE1	4	5	2[C], 2[N],
GLU	197	OE2	3	5	1[C], 2[N],
GLU	197	CD	5	5	1[C], 4[N],
PHE	198	CD1	60	5	3[O], 25[N], 32[C],
PHE	198	CD2	44	5	20[N], 24[C],
PHE	198	CZ	61	5	24[N], 6[O], 31[C],
PHE	198	CE2	48	5	25[C], 20[N], 3[O],
PHE	198	CG	52	5	27[C], 25[N],
PHE	198	CE1	66	5	25[N], 7[O], 34[C],
VAL	199	CG2	47	5	23[N], 24[C],
VAL	199	CG1	43	5	23[C], 1[O], 19[N],
ASN	200	OD1	1	5	1[C],
ASN	200	CG	1	5	1[C],
PHE	201	CE1	70	5	12[O], 19[N], 39[C],
PHE	201	CD2	65	5	10[O], 21[N], 34[C],
PHE	201	CG	54	5	32[C], 6[O], 16[N],
PHE	201	CZ	83	5	15[O], 23[N], 45[C],
PHE	201	CE2	79	5	43[C], 21[N], 15[O],
PHE	201	CD1	59	5	32[C], 10[O], 17[N],
GLU	204	CG	66	5	40[C], 10[N], 16[O],
GLU	204	OE1	88	5	14[N], 26[O], 4[P], 44[C],
GLU	204	OE2	103	5	17[N], 33[O], 4[P], 49[C],
GLU	204	CD	88	5	3[P], 24[O], 15[N], 46[C],
ASN	224	CG	2	5	2[O],
ASN	224	ND2	5	5	5[O],
HIS	226	ND1	70	5	32[O], 5[N], 6[P], 27[C],
HIS	226	CE1	74	5	8[P], 4[N], 35[O], 27[C],
HIS	226	NE2	79	5	39[O], 3[N], 11[P], 26[C],
HIS	226	CG	75	5	6[N], 34[O], 7[P], 28[C],
HIS	226	CD2	77	5	26[C], 4[N], 37[O], 10[P],
ASN	229	OD1	91	5	8[P], 9[N], 39[O], 35[C],
ASN	229	ND2	72	5	28[C], 8[P], 5[N], 31[O],
ASN	229	CG	90	5	9[P], 7[N], 41[O], 33[C],
ILE	230	CD1	4	5	1[N], 2[O], 1[P],
ILE	230	CG1	12	5	3[P], 8[O], 1[N],
ILE	230	CG2	3	5	1[P], 2[O],
LEU	231	CG	8	5	1[P], 6[O], 1[N],
LEU	231	CD2	6	5	1[P], 1[N], 4[O],
LEU	231	CD1	9	5	8[O], 1[P],
CYS	266	SG	4	5	3[O], 1[P],
GLU	268	CD	62	5	15[C], 11[P], 35[O], 1[N],
GLU	268	OE2	71	5	19[C], 40[O], 1[N], 11[P],
GLU	268	CG	32	5	21[O], 1[N], 6[P], 4[C],
GLU	268	OE1	74	5	11[P], 3[N], 42[O], 18[C],
PHE	270	CZ	109	5	50[C], 25[N], 30[O], 4[P],
PHE	270	CD2	83	5	42[C], 1[P], 15[O], 25[N],
PHE	270	CE2	101	5	49[C], 25[N], 24[O], 3[P],
PHE	270	CE1	105	5	25[N], 27[O], 3[P], 50[C],
PHE	270	CD1	92	5	45[C], 1[P], 21[O], 25[N],
PHE	270	CG	73	5	25[N], 9[O], 39[C],
ILE	277	CG2	8	5	2[C], 6[N],
ILE	277	CD1	8	5	3[C], 5[N],
ILE	277	CG1	1	5	1[N],
ASN	279	ND2	133	5	48[C], 25[N], 49[O], 11[P],
ASN	279	OD1	128	5	51[C], 10[P], 42[O], 25[N],
ASN	279	CG	128	5	51[C], 25[N], 42[O], 10[P],
GLU	280	CD	76	5	11[P], 4[N], 41[O], 20[C],
GLU	280	CG	68	5	14[C], 11[P], 3[N], 40[O],
GLU	280	OE1	68	5	16[C], 11[P], 1[N], 40[O],
GLU	280	OE2	82	5	11[P], 6[N], 43[O], 22[C],
ARG	284	CZ	10	5	1[N], 6[O], 3[P],
ARG	284	NE	3	5	3[O],
HIS	286	CD2	14	5	3[P], 10[O], 1[N],
HIS	286	CE1	17	5	1[N], 13[O], 3[P],
HIS	286	ND1	8	5	2[P], 1[N], 5[O],
HIS	286	NE2	22	5	4[P], 17[O], 1[N],
HIS	286	CG	9	5	6[O], 1[N], 2[P],
ASN	287	ND2	1	5	1[O],
ASN	287	CG	3	5	1[P], 2[O],
ASN	287	OD1	6	5	4[O], 1[N], 1[P],
SER	288	OG	3	5	2[O], 1[P],
ASN	326	ND2	1	5	1[O],
LYS	360	CE	9	5	5[O], 1[N], 3[P],
LYS	360	CD	4	5	1[N], 3[O],
LYS	360	NZ	15	5	3[P], 1[N], 11[O],
Total = 126


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