Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: 3NZ_A_3(4QBK) / Model_35(4QBK/A) = [6.4]	Download	1253.07	20.85	MTKLLVGLGNPGDKYFETKHNVGFMLIDQLAKKQNVTFTHDKIFQADLASFFLNGEKIYLVKPTTFMNESGKAVHALLTYYGLDIDDLLIIYDDLDMEVGKIRLRAKGSAGGHNGIKSIIQHIGTQVFNRVKIGIGRPKNGMSVVHHVLSKFDRDDYIGILQSIDKVDDSVNYYLQEKKFEKTMQRYNG
Complex: URI_A_2(4JX9) / Model_25(4JX9/A) = [4.1]	Download	640.95	38.08	MTKLLVGLGNPGDKYFETKHNVGFMLIDQLAKKQNVTFTHDKIFQADLASFFLNGEKIYLVKPTTFMNESGKAVHALLTYYGLDIDDLLIIYDDLDMEVGKIRLRAKGSAGGHNGIKSIIQHIGTQVFNRVKIGIGRPKNGMSVVHHVLSKFDRDDYIGILQSIDKVDDSVNYYLQEKKFEKTMQRYNG
Complex: PML_B_4(4DJJ) / Model_41(4DJJ/B) = [3.5]	Download	437.09	22.50	MTKLLVGLGNPGDKYFETKHNVGFMLIDQLAKKQNVTFTHDKIFQADLASFFLNGEKIYLVKPTTFMNESGKAVHALLTYYGLDIDDLLIIYDDLDMEVGKIRLRAKGSAGGHNGIKSIIQHIGTQVFNRVKIGIGRPKNGMSVVHHVLSKFDRDDYIGILQSIDKVDDSVNYYLQEKKFEKTMQRYNG
Consensus [pKd Mean = 4.67]	-	777 (s=346)	27 (s=7)	MTKLLVGLGNPGDKYFETKHNVGFMLIDQLAKKQNVTFTHDKIFQADLASFFLNGEKIYLVKPTTFMNESGKAVHALLTYYGLDIDDLLIIYDDLDMEVGKIRLRAKGSAGGHNGIKSIIQHIGTQVFNRVKIGIGRPKNGMSVVHHVLSKFDRDDYIGILQSIDKVDDSVNYYLQEKKFEKTMQRYNG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	8	CD1	1	3	1[O],
ASN	10	CG	34	3	4[N], 21[C], 9[O],
ASN	10	ND2	39	3	4[N], 23[C], 12[O],
ASN	10	OD1	35	3	4[N], 22[C], 9[O],
PRO	11	CD	17	3	10[C], 3[N], 4[O],
PRO	11	CG	2	3	1[N], 1[C],
LYS	14	CD	1	3	1[O],
TYR	15	CZ	28	3	7[O], 3[N], 18[C],
TYR	15	CE1	29	3	6[O], 4[N], 19[C],
TYR	15	CD2	21	3	4[O], 15[C], 2[N],
TYR	15	CE2	23	3	16[C], 2[N], 5[O],
TYR	15	CD1	23	3	4[O], 2[N], 17[C],
TYR	15	CG	19	3	3[O], 14[C], 2[N],
THR	18	OG1	2	3	2[O],
LYS	19	CG	4	3	4[C],
LYS	19	NZ	6	3	5[C], 1[O],
LYS	19	CD	4	3	4[C],
LYS	19	CE	5	3	5[C],
HIS	20	CE1	44	3	12[O], 6[N], 26[C],
HIS	20	ND1	40	3	23[C], 5[N], 12[O],
HIS	20	CG	40	3	25[C], 5[N], 10[O],
HIS	20	CD2	46	3	30[C], 6[N], 10[O],
HIS	20	NE2	45	3	10[O], 29[C], 6[N],
ASN	21	OD1	3	3	2[O], 1[C],
THR	65	OG1	1	3	1[O],
PHE	66	CE2	25	3	3[N], 16[C], 6[O],
PHE	66	CG	26	3	3[N], 17[C], 6[O],
PHE	66	CE1	17	3	3[N], 11[C], 3[O],
PHE	66	CD2	27	3	7[O], 17[C], 3[N],
PHE	66	CZ	18	3	12[C], 3[N], 3[O],
PHE	66	CD1	19	3	3[N], 13[C], 3[O],
MET	67	CE	27	3	8[O], 3[N], 16[C],
MET	67	SD	26	3	16[C], 3[N], 7[O],
MET	67	CG	35	3	9[O], 4[N], 22[C],
ASN	68	ND2	25	3	6[O], 15[C], 4[N],
ASN	68	OD1	30	3	19[C], 4[N], 7[O],
ASN	68	CG	27	3	7[O], 16[C], 4[N],
GLU	69	CG	5	3	2[O], 1[N], 2[C],
GLU	69	CD	3	3	1[N], 2[O],
GLU	69	OE2	3	3	2[O], 1[C],
GLU	69	OE1	2	3	2[O],
SER	70	OG	3	3	1[C], 1[N], 1[O],
TYR	92	CZ	5	3	3[C], 2[O],
TYR	92	CD1	7	3	2[O], 5[C],
TYR	92	CG	6	3	4[C], 2[O],
TYR	92	CE1	6	3	4[C], 2[O],
TYR	92	CE2	4	3	2[C], 2[O],
TYR	92	CD2	3	3	1[O], 2[C],
ASP	93	OD1	18	3	6[O], 2[N], 10[C],
ASP	93	OD2	25	3	8[O], 2[N], 15[C],
ASP	93	CG	21	3	7[O], 2[N], 12[C],
ASP	94	CG	6	3	4[C], 2[O],
ASP	94	OD2	5	3	3[C], 2[O],
ASP	94	OD1	6	3	2[O], 4[C],
LEU	95	CD1	24	3	5[O], 5[N], 14[C],
LEU	95	CG	23	3	13[C], 5[N], 5[O],
LEU	95	CD2	21	3	13[C], 5[N], 3[O],
ASP	96	CG	6	3	2[O], 1[N], 3[C],
ASP	96	OD1	5	3	2[O], 2[C], 1[N],
ASP	96	OD2	6	3	3[C], 1[N], 2[O],
MET	97	CE	1	3	1[O],
HIS	113	NE2	28	3	16[C], 3[N], 9[O],
HIS	113	ND1	27	3	7[O], 4[N], 16[C],
HIS	113	CD2	27	3	15[C], 5[N], 7[O],
HIS	113	CG	28	3	6[N], 15[C], 7[O],
HIS	113	CE1	28	3	9[O], 3[N], 16[C],
ASN	114	ND2	41	3	10[O], 24[C], 7[N],
ASN	114	CG	38	3	10[O], 6[N], 22[C],
ASN	114	OD1	33	3	18[C], 7[N], 8[O],
ILE	116	CG2	1	3	1[O],
ILE	116	CD1	7	3	2[O], 1[N], 4[C],
ILE	116	CG1	3	3	1[O], 2[C],
LYS	117	NZ	1	3	1[O],
LYS	117	CD	1	3	1[O],
LYS	132	CD	3	3	2[O], 1[C],
LYS	132	CG	3	3	1[C], 2[O],
LYS	132	CE	1	3	1[O],
ILE	135	CG1	9	3	1[N], 6[C], 2[O],
ILE	135	CD1	11	3	2[O], 2[N], 7[C],
ILE	135	CG2	2	3	2[C],
ARG	137	CG	1	3	1[N],
ARG	137	CD	2	3	1[O], 1[N],
ARG	137	CZ	1	3	1[N],
ARG	137	NE	1	3	1[N],
VAL	144	CG1	30	3	7[O], 5[N], 18[C],
VAL	144	CG2	17	3	10[C], 5[N], 2[O],
VAL	145	CG2	39	3	10[O], 6[N], 23[C],
VAL	145	CG1	37	3	5[N], 23[C], 9[O],
HIS	147	ND1	3	3	3[C],
VAL	148	CG2	40	3	26[C], 5[N], 9[O],
VAL	148	CG1	33	3	18[C], 6[N], 9[O],
LEU	149	CG	40	3	11[O], 24[C], 5[N],
LEU	149	CD1	40	3	24[C], 4[N], 12[O],
LEU	149	CD2	40	3	24[C], 5[N], 11[O],
Total = 94


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