Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: NAP_B_12(4R3N) / Model_27(4R3N/B) = [10.5]	Download	2042.84	12.31	MGYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQDITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQNPDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIVSTYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPIAFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSAHSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRDTFVGRIRKDLDAEKGIHMWVVSDNLLKGAAWNSVQIAETLHERGLVRPTAELKFELK
Complex: 25A_A_3(3PWK) / Model_5(3PWK/A) = [6.9]	Download	1247.40	15.39	MGYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQDITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQNPDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIVSTYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPIAFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSAHSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRDTFVGRIRKDLDAEKGIHMWVVSDNLLKGAAWNSVQIAETLHERGLVRPTAELKFELK
Complex: A2P_A_8(4R3W) / Model_13(4R3W/A) = [6.4]	Download	1331.98	15.67	MGYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQDITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQNPDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIVSTYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPIAFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSAHSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRDTFVGRIRKDLDAEKGIHMWVVSDNLLKGAAWNSVQIAETLHERGLVRPTAELKFELK
Consensus [pKd Mean = 7.93]	-	1540 (s=356)	14 (s=1)	MGYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQDITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQNPDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIVSTYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPIAFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSAHSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRDTFVGRIRKDLDAEKGIHMWVVSDNLLKGAAWNSVQIAETLHERGLVRPTAELKFELK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	7	CG1	3	3	3[O],
VAL	8	CG2	7	3	3[C], 4[N],
VAL	8	CG1	42	3	11[N], 24[C], 7[O],
THR	11	CG2	35	3	20[O], 12[C], 3[P],
THR	11	OG1	70	3	28[O], 27[C], 9[N], 6[P],
VAL	14	CG2	37	3	4[P], 2[N], 16[O], 15[C],
VAL	14	CG1	24	3	10[O], 11[C], 2[N], 1[P],
MET	18	CE	1	3	1[O],
LEU	35	CG	5	3	3[C], 2[N],
LEU	35	CD2	3	3	3[C],
SER	37	OG	64	3	15[N], 3[P], 28[C], 18[O],
ARG	39	NE	34	3	13[C], 13[O], 3[P], 5[N],
ARG	39	CG	27	3	12[O], 8[C], 3[P], 4[N],
ARG	39	CZ	36	3	14[C], 12[O], 3[P], 7[N],
ARG	39	CD	24	3	4[N], 3[P], 5[C], 12[O],
SER	40	OG	44	3	6[N], 3[P], 18[C], 17[O],
LYS	43	NZ	6	3	4[O], 2[P],
LYS	43	CD	4	3	4[O],
LYS	43	CE	5	3	1[P], 4[O],
LEU	45	CD1	1	3	1[O],
LEU	45	CD2	2	3	2[O],
ILE	54	CG2	15	3	12[O], 3[P],
ILE	54	CD1	9	3	3[P], 6[O],
ILE	54	CG1	3	3	3[O],
GLU	56	CG	15	3	6[C], 9[N],
GLU	56	OE2	12	3	6[N], 6[C],
GLU	56	CD	7	3	4[N], 3[C],
THR	57	OG1	45	3	15[N], 21[C], 9[O],
THR	57	CG2	23	3	12[C], 11[N],
PHE	70	CD2	5	3	3[C], 2[N],
PHE	70	CE2	6	3	3[C], 3[N],
SER	71	OG	48	3	22[O], 20[C], 2[N], 4[P],
SER	74	OG	4	3	2[C], 2[O],
SER	75	OG	15	3	7[C], 8[N],
THR	76	OG1	53	3	15[N], 7[O], 31[C],
THR	76	CG2	41	3	23[C], 3[O], 15[N],
SER	77	OG	5	3	3[C], 2[O],
LYS	79	CE	17	3	9[N], 8[C],
LYS	79	CD	12	3	6[C], 6[N],
LYS	79	NZ	24	3	12[C], 12[N],
LYS	79	CG	5	3	4[N], 1[C],
TYR	80	CZ	19	3	9[N], 10[C],
TYR	80	CG	15	3	6[C], 9[N],
TYR	80	CE1	12	3	6[C], 6[N],
TYR	80	CE2	24	3	12[N], 12[C],
TYR	80	CD1	11	3	6[N], 5[C],
TYR	80	CD2	21	3	12[C], 9[N],
ASP	93	OD2	1	3	1[O],
ASP	93	CG	2	3	1[O], 1[C],
ASP	93	OD1	6	3	2[O], 4[C],
ASN	94	CG	16	3	2[N], 11[C], 3[O],
ASN	94	OD1	13	3	2[O], 9[C], 2[N],
ASN	94	ND2	14	3	2[N], 3[O], 9[C],
THR	95	CG2	14	3	8[C], 4[O], 2[N],
THR	95	OG1	9	3	3[O], 5[C], 1[N],
SER	96	OG	2	3	1[C], 1[O],
ARG	99	CZ	10	3	6[C], 2[O], 2[N],
ARG	99	NE	6	3	1[N], 2[O], 3[C],
ARG	99	CD	3	3	1[O], 1[C], 1[N],
CYS	125	SG	7	3	4[C], 1[O], 2[N],
PRO	126	CG	1	3	1[N],
PRO	126	CD	3	3	1[N], 1[C], 1[O],
ASN	127	ND2	11	3	1[O], 8[C], 2[N],
ASN	127	CG	8	3	5[C], 1[O], 2[N],
ASN	127	OD1	6	3	4[C], 1[O], 1[N],
CYS	128	SG	9	3	2[N], 1[O], 6[C],
SER	129	OG	2	3	1[O], 1[C],
THR	130	OG1	1	3	1[O],
ILE	131	CG2	1	3	1[N],
ILE	131	CG1	3	3	1[C], 1[O], 1[N],
ILE	131	CD1	5	3	1[N], 1[O], 3[C],
GLN	155	NE2	1	3	1[O],
SER	158	OG	3	3	2[C], 1[O],
MET	162	SD	18	3	14[O], 4[P],
MET	162	CG	20	3	4[P], 2[C], 14[O],
MET	162	CE	16	3	2[P], 11[O], 3[C],
ILE	165	CG1	4	3	4[O],
ILE	165	CD1	7	3	3[P], 4[O],
ILE	189	CD1	2	3	2[O],
ILE	189	CG2	1	3	1[O],
GLU	220	CD	2	3	1[C], 1[O],
GLU	220	OE1	4	3	1[O], 3[C],
GLU	220	OE2	4	3	1[O], 3[C],
LYS	223	NZ	6	3	2[O], 4[C],
LYS	223	CD	1	3	1[O],
GLU	227	CD	1	3	1[O],
GLU	227	OE1	3	3	1[O], 1[C], 1[N],
GLU	227	OE2	3	3	1[N], 1[C], 1[O],
HIS	252	NE2	5	3	1[O], 4[C],
HIS	252	CD2	3	3	2[C], 1[O],
HIS	252	CE1	3	3	2[C], 1[O],
ASN	325	ND2	7	3	5[C], 2[O],
ASN	325	CG	5	3	4[C], 1[O],
ASN	325	OD1	1	3	1[C],
LEU	326	CG	7	3	1[P], 2[O], 4[C],
LEU	326	CD1	8	3	1[P], 5[O], 2[C],
LEU	326	CD2	18	3	2[N], 1[P], 9[O], 6[C],
ASN	333	CG	1	3	1[N],
ASN	333	ND2	1	3	1[N],
SER	334	OG	4	3	3[C], 1[N],
Total = 100


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