Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: API_A_2(5M47) / Model_13(5M47/A) = [4.9]	Download	191.53	3.94	MLLEFTKMHGLGNDFMVVDLISQRAYLDTATIQRLADRHFGVGFDQLLIVEPPDVPEADFKYRIFNADGSEVEQCGNGVRCFARFVHERHLTNKTNITVQTKAGIVKPELGQNGWVRVNMGYPKFLPNEIPFVADEPEALYTLELANDQNISIDVVNMGNPHAVTIVPDVLTADVAGIGPQVESHKRFPERINAGFMQVIDDKHVRLRVFERCVGETLACGTGACAAAVSGMRRGLLANSVEVELAGGKLQIEWQEGDVVWMTGPTTHVYDGRLDLRYFQG
Complex: ZDP_A_2(2GKE) / Model_46(2GKE/A) = [4.3]	Download	202.78	8.06	MLLEFTKMHGLGNDFMVVDLISQRAYLDTATIQRLADRHFGVGFDQLLIVEPPDVPEADFKYRIFNADGSEVEQCGNGVRCFARFVHERHLTNKTNITVQTKAGIVKPELGQNGWVRVNMGYPKFLPNEIPFVADEPEALYTLELANDQNISIDVVNMGNPHAVTIVPDVLTADVAGIGPQVESHKRFPERINAGFMQVIDDKHVRLRVFERCVGETLACGTGACAAAVSGMRRGLLANSVEVELAGGKLQIEWQEGDVVWMTGPTTHVYDGRLDLRYFQG
Complex: ZDR_A_2(2GKJ) / Model_6(2GKJ/A) = [4.1]	Download	171.76	2.88	MLLEFTKMHGLGNDFMVVDLISQRAYLDTATIQRLADRHFGVGFDQLLIVEPPDVPEADFKYRIFNADGSEVEQCGNGVRCFARFVHERHLTNKTNITVQTKAGIVKPELGQNGWVRVNMGYPKFLPNEIPFVADEPEALYTLELANDQNISIDVVNMGNPHAVTIVPDVLTADVAGIGPQVESHKRFPERINAGFMQVIDDKHVRLRVFERCVGETLACGTGACAAAVSGMRRGLLANSVEVELAGGKLQIEWQEGDVVWMTGPTTHVYDGRLDLRYFQG
Complex: TLA_A_2(2Q9H) / Model_8(2Q9H/A) = [3.5]	Download	250.82	34.39	MLLEFTKMHGLGNDFMVVDLISQRAYLDTATIQRLADRHFGVGFDQLLIVEPPDVPEADFKYRIFNADGSEVEQCGNGVRCFARFVHERHLTNKTNITVQTKAGIVKPELGQNGWVRVNMGYPKFLPNEIPFVADEPEALYTLELANDQNISIDVVNMGNPHAVTIVPDVLTADVAGIGPQVESHKRFPERINAGFMQVIDDKHVRLRVFERCVGETLACGTGACAAAVSGMRRGLLANSVEVELAGGKLQIEWQEGDVVWMTGPTTHVYDGRLDLRYFQG
Consensus [pKd Mean = 4.20]	-	204 (s=29)	12 (s=12)	MLLEFTKMHGLGNDFMVVDLISQRAYLDTATIQRLADRHFGVGFDQLLIVEPPDVPEADFKYRIFNADGSEVEQCGNGVRCFARFVHERHLTNKTNITVQTKAGIVKPELGQNGWVRVNMGYPKFLPNEIPFVADEPEALYTLELANDQNISIDVVNMGNPHAVTIVPDVLTADVAGIGPQVESHKRFPERINAGFMQVIDDKHVRLRVFERCVGETLACGTGACAAAVSGMRRGLLANSVEVELAGGKLQIEWQEGDVVWMTGPTTHVYDGRLDLRYFQG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	8	SD	1	4	1[O],
MET	8	CE	1	4	1[O],
HIS	9	CG	1	4	1[O],
HIS	9	CE1	1	4	1[O],
HIS	9	ND1	3	4	1[C], 2[O],
LEU	11	CD2	9	4	5[O], 4[C],
LEU	11	CD1	6	4	3[O], 3[C],
LEU	11	CG	7	4	3[O], 4[C],
ASN	13	ND2	34	4	6[N], 8[O], 20[C],
ASN	13	OD1	38	4	24[C], 6[N], 8[O],
ASN	13	CG	32	4	3[N], 8[O], 21[C],
PHE	15	CG	17	4	7[C], 3[N], 7[O],
PHE	15	CE1	32	4	19[C], 3[N], 10[O],
PHE	15	CD1	23	4	3[N], 7[O], 13[C],
PHE	15	CZ	34	4	10[O], 3[N], 21[C],
PHE	15	CD2	24	4	3[N], 6[O], 15[C],
PHE	15	CE2	33	4	20[C], 3[N], 10[O],
VAL	17	CG2	1	4	1[O],
ASP	45	OD2	5	4	2[N], 1[O], 2[C],
ASP	45	OD1	2	4	2[N],
ASP	45	CG	5	4	2[C], 2[N], 1[O],
GLN	46	CD	30	4	17[C], 8[O], 5[N],
GLN	46	OE1	36	4	11[O], 6[N], 19[C],
GLN	46	NE2	26	4	15[C], 7[O], 4[N],
GLN	46	CG	27	4	16[C], 6[O], 5[N],
LEU	47	CD2	13	4	8[C], 2[N], 3[O],
LEU	47	CD1	13	4	2[N], 3[O], 8[C],
LEU	47	CG	13	4	8[C], 3[O], 2[N],
LEU	48	CD2	3	4	2[C], 1[N],
LEU	48	CG	1	4	1[O],
LEU	48	CD1	6	4	2[C], 4[O],
ILE	49	CD1	2	4	2[C],
ILE	49	CG1	2	4	2[C],
TYR	62	CE2	2	4	1[C], 1[O],
TYR	62	CZ	8	4	4[O], 4[C],
TYR	62	CE1	4	4	3[O], 1[C],
ILE	64	CD1	11	4	8[C], 3[O],
ILE	64	CG1	15	4	11[C], 1[N], 3[O],
ILE	64	CG2	26	4	15[C], 4[N], 7[O],
ASN	66	CG	31	4	19[C], 6[O], 6[N],
ASN	66	ND2	27	4	17[C], 6[O], 4[N],
ASN	66	OD1	34	4	6[O], 6[N], 22[C],
ASP	68	OD2	4	4	1[N], 3[O],
ASP	68	OD1	8	4	2[C], 3[N], 3[O],
ASP	68	CG	4	4	1[N], 3[O],
SER	70	OG	18	4	6[O], 3[N], 9[C],
VAL	72	CG2	32	4	7[O], 5[N], 20[C],
VAL	72	CG1	24	4	6[O], 3[N], 15[C],
GLU	73	CG	5	4	2[O], 3[C],
GLU	73	OE1	3	4	1[C], 2[O],
GLU	73	OE2	5	4	2[O], 3[C],
GLU	73	CD	5	4	3[C], 2[O],
GLN	74	NE2	3	4	3[O],
GLN	74	CD	10	4	7[C], 3[O],
GLN	74	OE1	17	4	13[C], 4[O],
GLN	74	CG	20	4	15[C], 5[O],
CYS	75	SG	36	4	6[N], 7[O], 23[C],
ASN	77	OD1	28	4	15[C], 3[N], 10[O],
ASN	77	CG	31	4	3[N], 10[O], 18[C],
ASN	77	ND2	31	4	18[C], 3[N], 10[O],
VAL	79	CG1	4	4	2[C], 2[O],
VAL	79	CG2	14	4	7[C], 7[O],
ARG	80	CZ	12	4	7[O], 5[C],
ARG	80	CD	9	4	4[C], 5[O],
ARG	80	NE	10	4	6[O], 4[C],
ARG	80	CG	10	4	4[C], 6[O],
CYS	81	SG	10	4	4[C], 6[O],
PHE	82	CG	1	4	1[O],
VAL	116	CG1	3	4	2[O], 1[C],
VAL	116	CG2	3	4	2[O], 1[C],
VAL	118	CG1	1	4	1[O],
VAL	118	CG2	3	4	1[C], 2[O],
MET	120	CE	9	4	5[C], 4[O],
MET	120	SD	5	4	4[O], 1[C],
ASN	157	ND2	1	4	1[O],
ASN	157	OD1	1	4	1[O],
MET	158	CG	1	4	1[O],
ASN	160	CG	38	4	5[N], 10[O], 23[C],
ASN	160	OD1	35	4	22[C], 3[N], 10[O],
ASN	160	ND2	39	4	10[O], 6[N], 23[C],
PRO	161	CG	11	4	6[O], 5[C],
PRO	161	CD	17	4	6[O], 2[N], 9[C],
HIS	162	CG	8	4	3[C], 5[O],
HIS	162	CE1	35	4	22[C], 9[O], 4[N],
HIS	162	CD2	19	4	12[C], 1[N], 6[O],
HIS	162	ND1	19	4	6[O], 13[C],
HIS	162	NE2	35	4	3[N], 10[O], 22[C],
GLU	183	OE2	6	4	2[N], 2[O], 2[C],
GLU	183	CD	1	4	1[O],
GLU	183	CG	2	4	2[O],
ARG	191	CD	3	4	2[O], 1[C],
ARG	191	CZ	5	4	2[C], 2[O], 1[N],
ARG	191	CG	1	4	1[O],
ARG	191	NE	3	4	3[O],
ILE	192	CD1	1	4	1[O],
ASN	193	ND2	37	4	22[C], 6[N], 9[O],
ASN	193	CG	37	4	9[O], 6[N], 22[C],
ASN	193	OD1	38	4	6[N], 9[O], 23[C],
VAL	209	CG2	10	4	3[N], 1[O], 6[C],
VAL	209	CG1	18	4	2[O], 5[N], 11[C],
GLU	211	CD	39	4	10[O], 6[N], 23[C],
GLU	211	OE2	40	4	6[N], 11[O], 23[C],
GLU	211	CG	39	4	23[C], 10[O], 6[N],
GLU	211	OE1	39	4	23[C], 6[N], 10[O],
ARG	212	CD	18	4	6[O], 3[N], 9[C],
ARG	212	CZ	21	4	6[O], 3[N], 12[C],
ARG	212	NE	22	4	13[C], 6[O], 3[N],
ARG	212	CG	19	4	3[N], 6[O], 10[C],
CYS	213	SG	20	4	11[C], 3[N], 6[O],
VAL	214	CG1	26	4	4[O], 6[N], 16[C],
VAL	214	CG2	33	4	6[O], 6[N], 21[C],
THR	217	OG1	25	4	15[C], 4[O], 6[N],
THR	217	CG2	19	4	13[C], 6[N],
LEU	218	CD1	1	4	1[O],
LEU	218	CG	1	4	1[O],
CYS	220	SG	39	4	23[C], 6[N], 10[O],
THR	222	CG2	34	4	23[C], 4[N], 7[O],
THR	222	OG1	39	4	10[O], 6[N], 23[C],
CYS	225	SG	2	4	2[O],
LEU	245	CG	1	4	1[O],
LEU	245	CD1	6	4	3[C], 3[O],
LEU	250	CD1	10	4	5[C], 5[O],
LEU	250	CG	5	4	3[C], 2[O],
LEU	250	CD2	7	4	3[O], 4[C],
MET	262	CE	14	4	7[O], 7[C],
MET	262	SD	13	4	6[C], 7[O],
MET	262	CG	2	4	2[O],
PRO	265	CG	2	4	1[O], 1[C],
PRO	265	CD	3	4	1[C], 2[O],
THR	266	CG2	5	4	2[C], 3[O],
THR	266	OG1	6	4	3[O], 3[C],
Total = 131


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