Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: IN5_A_3(1BD0) / Model_4(1BD0/A) = [7.4]	Download	1048.65	16.30	MKASPHRPTKALIHLGAIRQNIQQMGAHIPQGTLKLAVVKANAYGHGAVAVAKAIQDDVDGFCVSNIDEAIELRQAGLSKPILILGVSEIEAVALAKEYDFTLTVAGLEWIQALLDKEVDLTGLTVHLKIDSGMGRIGFREASEVEQAQDLLQQHGVCVEGIFTHFATADEESDDYFNAQLERFKTILASMKEVPELVHASNSATTLWHVETIFNAVRMGDAMYGLNPSGAVLDLPYDLIPALTLESALVHVKTVPAGACMGYGATYQADSEQVIATVPIGYADGWTRDMQNFSVLVDGQACPIVGRVSMDQITIRLPKLYPLGTKVTLIGSNGDKEITATQVATYRVTINYEVVCLLSDRIPREYY
Complex: DCS_C_6(3E6E) / Model_21(3E6E/C) = [5.6]	Download	926.85	17.58	MKASPHRPTKALIHLGAIRQNIQQMGAHIPQGTLKLAVVKANAYGHGAVAVAKAIQDDVDGFCVSNIDEAIELRQAGLSKPILILGVSEIEAVALAKEYDFTLTVAGLEWIQALLDKEVDLTGLTVHLKIDSGMGRIGFREASEVEQAQDLLQQHGVCVEGIFTHFATADEESDDYFNAQLERFKTILASMKEVPELVHASNSATTLWHVETIFNAVRMGDAMYGLNPSGAVLDLPYDLIPALTLESALVHVKTVPAGACMGYGATYQADSEQVIATVPIGYADGWTRDMQNFSVLVDGQACPIVGRVSMDQITIRLPKLYPLGTKVTLIGSNGDKEITATQVATYRVTINYEVVCLLSDRIPREYY
Complex: UAH_B_23(5IRP) / Model_77(5IRP/B) = [4.8]	Download	333.50	18.06	MKASPHRPTKALIHLGAIRQNIQQMGAHIPQGTLKLAVVKANAYGHGAVAVAKAIQDDVDGFCVSNIDEAIELRQAGLSKPILILGVSEIEAVALAKEYDFTLTVAGLEWIQALLDKEVDLTGLTVHLKIDSGMGRIGFREASEVEQAQDLLQQHGVCVEGIFTHFATADEESDDYFNAQLERFKTILASMKEVPELVHASNSATTLWHVETIFNAVRMGDAMYGLNPSGAVLDLPYDLIPALTLESALVHVKTVPAGACMGYGATYQADSEQVIATVPIGYADGWTRDMQNFSVLVDGQACPIVGRVSMDQITIRLPKLYPLGTKVTLIGSNGDKEITATQVATYRVTINYEVVCLLSDRIPREYY
Complex: PLP_B_7(3E5P) / Model_24(3E5P/B) = [3.5]	Download	440.55	20.80	MKASPHRPTKALIHLGAIRQNIQQMGAHIPQGTLKLAVVKANAYGHGAVAVAKAIQDDVDGFCVSNIDEAIELRQAGLSKPILILGVSEIEAVALAKEYDFTLTVAGLEWIQALLDKEVDLTGLTVHLKIDSGMGRIGFREASEVEQAQDLLQQHGVCVEGIFTHFATADEESDDYFNAQLERFKTILASMKEVPELVHASNSATTLWHVETIFNAVRMGDAMYGLNPSGAVLDLPYDLIPALTLESALVHVKTVPAGACMGYGATYQADSEQVIATVPIGYADGWTRDMQNFSVLVDGQACPIVGRVSMDQITIRLPKLYPLGTKVTLIGSNGDKEITATQVATYRVTINYEVVCLLSDRIPREYY
Consensus [pKd Mean = 5.33]	-	687 (s=305)	18 (s=1)	MKASPHRPTKALIHLGAIRQNIQQMGAHIPQGTLKLAVVKANAYGHGAVAVAKAIQDDVDGFCVSNIDEAIELRQAGLSKPILILGVSEIEAVALAKEYDFTLTVAGLEWIQALLDKEVDLTGLTVHLKIDSGMGRIGFREASEVEQAQDLLQQHGVCVEGIFTHFATADEESDDYFNAQLERFKTILASMKEVPELVHASNSATTLWHVETIFNAVRMGDAMYGLNPSGAVLDLPYDLIPALTLESALVHVKTVPAGACMGYGATYQADSEQVIATVPIGYADGWTRDMQNFSVLVDGQACPIVGRVSMDQITIRLPKLYPLGTKVTLIGSNGDKEITATQVATYRVTINYEVVCLLSDRIPREYY

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	25	CE	1	4	1[O],
VAL	38	CG2	67	4	21[O], 36[C], 4[P], 6[N],
VAL	38	CG1	66	4	5[P], 6[N], 22[O], 33[C],
LYS	40	CE	72	4	24[O], 36[C], 5[P], 7[N],
LYS	40	NZ	70	4	7[N], 5[P], 36[C], 22[O],
LYS	40	CG	56	4	17[O], 32[C], 1[P], 6[N],
LYS	40	CD	67	4	36[C], 20[O], 7[N], 4[P],
TYR	44	CE2	52	4	23[C], 21[O], 3[N], 5[P],
TYR	44	CD2	39	4	18[O], 14[C], 4[P], 3[N],
TYR	44	CG	24	4	10[C], 9[O], 1[N], 4[P],
TYR	44	CZ	64	4	4[N], 5[P], 29[C], 26[O],
TYR	44	CE1	56	4	3[N], 5[P], 26[C], 22[O],
TYR	44	CD1	33	4	4[P], 1[N], 13[O], 15[C],
CYS	63	SG	30	4	4[N], 26[C],
SER	65	OG	11	4	4[O], 5[C], 1[P], 1[N],
GLU	69	OE2	1	4	1[O],
LEU	83	CD2	11	4	4[N], 7[C],
LEU	83	CG	1	4	1[C],
LEU	85	CD2	41	4	31[C], 5[O], 5[N],
LEU	85	CG	42	4	6[N], 5[O], 31[C],
LEU	85	CD1	54	4	6[N], 1[P], 35[C], 12[O],
THR	104	OG1	4	4	4[C],
THR	104	CG2	1	4	1[C],
LYS	129	CE	20	4	4[N], 4[O], 12[C],
LYS	129	CG	4	4	4[C],
LYS	129	NZ	23	4	4[N], 4[O], 15[C],
LYS	129	CD	11	4	3[N], 8[C],
MET	134	CE	29	4	16[C], 9[O], 3[N], 1[P],
MET	134	SD	16	4	7[O], 7[C], 1[N], 1[P],
MET	134	CG	10	4	5[C], 5[O],
ARG	136	CD	26	4	8[O], 15[C], 1[P], 2[N],
ARG	136	CZ	50	4	1[P], 7[N], 10[O], 32[C],
ARG	136	NE	39	4	6[N], 1[P], 23[C], 9[O],
ARG	136	CG	11	4	7[O], 3[C], 1[P],
ILE	137	CD1	8	4	2[O], 6[C],
ILE	137	CG1	3	4	1[O], 2[C],
PHE	163	CE2	11	4	1[O], 8[C], 2[N],
PHE	163	CG	12	4	8[C], 4[N],
PHE	163	CD2	9	4	7[C], 2[N],
PHE	163	CZ	13	4	9[C], 4[N],
PHE	163	CE1	21	4	3[O], 14[C], 4[N],
PHE	163	CD1	17	4	13[C], 4[N],
HIS	165	CD2	67	4	19[O], 36[C], 5[P], 7[N],
HIS	165	NE2	74	4	36[C], 26[O], 7[N], 5[P],
HIS	165	ND1	70	4	6[N], 5[P], 36[C], 23[O],
HIS	165	CG	62	4	35[C], 16[O], 6[N], 5[P],
HIS	165	CE1	74	4	36[C], 26[O], 7[N], 5[P],
ASP	170	OD1	4	4	4[O],
ASP	170	OD2	3	4	3[O],
ASP	170	CG	4	4	4[O],
HIS	199	ND1	14	4	10[C], 4[N],
HIS	199	CG	3	4	3[N],
HIS	199	CE1	12	4	4[N], 8[C],
ASN	202	OD1	55	4	27[C], 19[O], 5[N], 4[P],
ASN	202	CG	59	4	32[C], 17[O], 6[N], 4[P],
ASN	202	ND2	52	4	5[N], 4[P], 24[C], 19[O],
SER	203	OG	34	4	16[O], 14[C], 4[P],
THR	205	OG1	4	4	1[P], 3[O],
THR	206	OG1	4	4	4[O],
THR	206	CG2	1	4	1[O],
LEU	207	CD1	2	4	2[O],
ARG	218	CG	43	4	4[N], 29[C], 10[O],
ARG	218	CD	43	4	4[N], 8[O], 31[C],
ARG	218	NE	51	4	6[N], 3[P], 31[C], 11[O],
ARG	218	CZ	42	4	4[N], 30[C], 8[O],
MET	219	CE	4	4	1[P], 3[O],
MET	219	SD	13	4	2[C], 8[O], 3[P],
MET	219	CG	12	4	2[C], 8[O], 2[P],
ASP	221	OD2	18	4	13[O], 1[C], 4[P],
ASP	221	CG	22	4	16[O], 2[C], 4[P],
ASP	221	OD1	18	4	4[P], 13[O], 1[C],
MET	223	CE	1	4	1[O],
MET	223	CG	3	4	3[O],
MET	223	SD	1	4	1[O],
TYR	224	CZ	4	4	4[O],
TYR	224	CE2	14	4	4[P], 3[C], 7[O],
TYR	224	CG	2	4	2[O],
TYR	224	CD2	10	4	7[O], 3[P],
PRO	228	CD	16	4	12[O], 4[P],
PRO	228	CG	19	4	15[O], 4[P],
ILE	350	CG1	5	4	2[O], 2[C], 1[N],
ILE	350	CD1	9	4	1[N], 1[P], 2[O], 5[C],
ASN	351	OD1	1	4	1[O],
TYR	352	CE2	56	4	5[P], 3[N], 23[O], 25[C],
TYR	352	CG	38	4	5[P], 3[N], 21[O], 9[C],
TYR	352	CD2	50	4	22[O], 20[C], 5[P], 3[N],
TYR	352	CE1	35	4	9[C], 18[O], 3[N], 5[P],
TYR	352	CD1	31	4	3[N], 5[P], 6[C], 17[O],
TYR	352	CZ	50	4	5[P], 3[N], 22[O], 20[C],
CYS	356	SG	3	4	1[N], 1[O], 1[C],
Total = 90


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