Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: 6VY_A_2(5KQL) / Model_14(5KQL/A) = [6.9]	Download	702.45	12.38	MKKLVFVCLGNICRSPMAEFVMKSMTDNYEIQSRATSSWEHGNPIHKGTQGIFQQYEIPYDKNKTSLQISKEDFEAFDYIIGMDASNISDLRQMCPVDCQDKIYSFSSESVPDPWYTGDFEETYRRVQEGCQAWLERLEKES
Complex: B85_A_2(4Z9B) / Model_11(4Z9B/A) = [5.9]	Download	336.25	-0.08	MKKLVFVCLGNICRSPMAEFVMKSMTDNYEIQSRATSSWEHGNPIHKGTQGIFQQYEIPYDKNKTSLQISKEDFEAFDYIIGMDASNISDLRQMCPVDCQDKIYSFSSESVPDPWYTGDFEETYRRVQEGCQAWLERLEKES
Complex: 4NP_D_4(1D1Q) / Model_63(1D1Q/A) = [4.9]	Download	387.41	8.15	MKKLVFVCLGNICRSPMAEFVMKSMTDNYEIQSRATSSWEHGNPIHKGTQGIFQQYEIPYDKNKTSLQISKEDFEAFDYIIGMDASNISDLRQMCPVDCQDKIYSFSSESVPDPWYTGDFEETYRRVQEGCQAWLERLEKES
Complex: EPE_B_4(3IDO) / Model_35(3IDO/B) = [4.7]	Download	333.12	3.77	MKKLVFVCLGNICRSPMAEFVMKSMTDNYEIQSRATSSWEHGNPIHKGTQGIFQQYEIPYDKNKTSLQISKEDFEAFDYIIGMDASNISDLRQMCPVDCQDKIYSFSSESVPDPWYTGDFEETYRRVQEGCQAWLERLEKES
Complex: PMS_A_5(4Z9A) / Model_10(4Z9A/A) = [4.5]	Download	361.21	8.15	MKKLVFVCLGNICRSPMAEFVMKSMTDNYEIQSRATSSWEHGNPIHKGTQGIFQQYEIPYDKNKTSLQISKEDFEAFDYIIGMDASNISDLRQMCPVDCQDKIYSFSSESVPDPWYTGDFEETYRRVQEGCQAWLERLEKES
Consensus [pKd Mean = 5.38]	-	424 (s=140)	6 (s=4)	MKKLVFVCLGNICRSPMAEFVMKSMTDNYEIQSRATSSWEHGNPIHKGTQGIFQQYEIPYDKNKTSLQISKEDFEAFDYIIGMDASNISDLRQMCPVDCQDKIYSFSSESVPDPWYTGDFEETYRRVQEGCQAWLERLEKES

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	7	CG1	3	6	3[O],
CYS	8	SG	56	6	27[C], 3[N], 20[O], 2[P], 4[S],
LEU	9	CD1	65	6	5[N], 38[C], 16[O], 2[P], 4[S],
LEU	9	CD2	80	6	4[S], 5[N], 45[C], 2[P], 24[O],
LEU	9	CG	77	6	4[S], 24[O], 2[P], 5[N], 42[C],
ASN	11	ND2	23	6	17[O], 2[P], 4[S],
ASN	11	CG	18	6	4[S], 12[O], 2[P],
ASN	11	OD1	6	6	6[O],
ILE	12	CG1	79	6	4[S], 5[N], 45[C], 2[P], 23[O],
ILE	12	CG2	70	6	2[P], 23[O], 37[C], 4[N], 4[S],
ILE	12	CD1	80	6	4[S], 23[O], 2[P], 46[C], 5[N],
CYS	13	SG	74	6	2[P], 23[O], 5[N], 40[C], 4[S],
ARG	14	CG	46	6	1[N], 19[C], 20[O], 2[P], 4[S],
ARG	14	CZ	57	6	2[P], 20[O], 28[C], 3[N], 4[S],
ARG	14	NE	59	6	4[S], 30[C], 3[N], 2[P], 20[O],
ARG	14	CD	45	6	4[S], 20[O], 2[P], 18[C], 1[N],
SER	15	OG	27	6	2[P], 19[O], 2[C], 4[S],
PRO	16	CD	32	6	7[C], 19[O], 2[P], 4[S],
PRO	16	CG	26	6	4[S], 2[C], 2[P], 18[O],
MET	17	SD	2	6	2[O],
MET	17	CE	3	6	2[O], 1[S],
MET	17	CG	2	6	2[O],
SER	33	OG	1	6	1[O],
THR	36	OG1	9	6	4[C], 5[O],
SER	37	OG	47	6	1[P], 13[O], 29[C], 2[N], 2[S],
TRP	39	CE3	30	6	6[O], 22[C], 2[N],
TRP	39	NE1	26	6	2[O], 22[C], 2[N],
TRP	39	CD2	33	6	26[C], 3[N], 4[O],
TRP	39	CZ3	23	6	17[C], 1[N], 5[O],
TRP	39	CE2	26	6	19[C], 3[N], 4[O],
TRP	39	CD1	31	6	4[O], 25[C], 2[N],
TRP	39	CZ2	18	6	1[N], 14[C], 3[O],
TRP	39	CG	33	6	27[C], 3[N], 3[O],
GLU	40	CD	51	6	1[P], 8[O], 3[N], 36[C], 3[S],
GLU	40	OE1	35	6	1[N], 28[C], 6[O],
GLU	40	OE2	50	6	1[S], 8[O], 38[C], 3[N],
GLU	40	CG	60	6	3[S], 14[O], 2[P], 38[C], 3[N],
HIS	41	CG	2	6	2[O],
HIS	41	ND1	1	6	1[O],
ASN	43	ND2	11	6	1[O], 8[C], 2[N],
ASN	43	OD1	2	6	1[C], 1[O],
ASN	43	CG	3	6	2[C], 1[O],
ILE	45	CD1	13	6	1[P], 5[O], 5[C], 2[N],
ILE	45	CG2	14	6	2[N], 10[C], 2[O],
ILE	45	CG1	11	6	4[C], 1[N], 5[O], 1[P],
HIS	46	CG	41	6	1[S], 2[N], 29[C], 9[O],
HIS	46	NE2	22	6	3[O], 2[N], 16[C], 1[S],
HIS	46	CE1	19	6	2[O], 2[N], 15[C],
HIS	46	ND1	26	6	21[C], 2[N], 3[O],
HIS	46	CD2	34	6	24[C], 2[N], 7[O], 1[S],
THR	49	CG2	8	6	1[P], 3[O], 4[C],
THR	49	OG1	18	6	7[C], 9[O], 1[P], 1[S],
ILE	52	CD1	13	6	2[N], 7[C], 3[O], 1[S],
ILE	52	CG2	2	6	2[C],
ILE	52	CG1	11	6	6[C], 2[N], 2[O], 1[S],
GLN	55	CD	3	6	1[S], 2[O],
GLN	55	NE2	4	6	1[S], 1[C], 2[O],
GLN	55	OE1	1	6	1[O],
GLN	55	CG	4	6	1[C], 2[O], 1[S],
LYS	62	CE	2	6	2[O],
LYS	62	NZ	3	6	2[O], 1[S],
SER	66	OG	8	6	1[C], 7[O],
MET	83	CG	26	6	1[C], 19[O], 2[P], 4[S],
MET	83	CE	6	6	5[O], 1[P],
MET	83	SD	12	6	10[O], 2[P],
ASP	84	OD2	24	6	6[C], 12[O], 2[P], 4[S],
ASP	84	OD1	5	6	5[O],
ASP	84	CG	7	6	7[O],
SER	86	OG	1	6	1[O],
ASN	87	CG	17	6	3[S], 2[P], 12[O],
ASN	87	OD1	22	6	2[P], 14[O], 2[C], 4[S],
ASN	87	ND2	24	6	4[S], 2[P], 15[O], 3[C],
VAL	111	CG1	6	6	6[O],
ASP	113	CG	80	6	4[S], 46[C], 5[N], 2[P], 23[O],
ASP	113	OD1	81	6	47[C], 5[N], 23[O], 2[P], 4[S],
ASP	113	OD2	81	6	4[S], 5[N], 47[C], 2[P], 23[O],
PRO	114	CD	59	6	2[P], 21[O], 3[N], 29[C], 4[S],
PRO	114	CG	48	6	4[S], 1[N], 22[C], 2[P], 19[O],
TRP	115	CG	81	6	4[S], 22[O], 2[P], 5[N], 48[C],
TRP	115	CZ3	76	6	2[P], 17[O], 5[N], 48[C], 4[S],
TRP	115	NE1	58	6	48[C], 5[N], 5[O],
TRP	115	CD2	81	6	4[S], 22[O], 2[P], 5[N], 48[C],
TRP	115	CE2	66	6	3[S], 5[N], 48[C], 1[P], 9[O],
TRP	115	CZ2	59	6	6[O], 5[N], 48[C],
TRP	115	CD1	67	6	3[S], 1[P], 10[O], 5[N], 48[C],
TRP	115	CE3	83	6	4[S], 5[N], 48[C], 2[P], 24[O],
TYR	116	CD2	32	6	5[N], 23[C], 4[O],
TYR	116	CE1	23	6	4[O], 3[N], 16[C],
TYR	116	CE2	40	6	5[N], 31[C], 4[O],
TYR	116	CG	20	6	4[N], 13[C], 3[O],
TYR	116	CZ	29	6	20[C], 5[N], 4[O],
TYR	116	CD1	17	6	3[O], 11[C], 3[N],
THR	117	OG1	3	6	3[C],
THR	117	CG2	2	6	2[C],
PHE	120	CG	4	6	4[C],
PHE	120	CD2	10	6	4[O], 6[C],
PHE	120	CE2	22	6	11[C], 7[O], 1[P], 3[S],
PHE	120	CE1	11	6	3[O], 1[P], 7[C],
PHE	120	CD1	5	6	4[C], 1[O],
PHE	120	CZ	22	6	14[C], 6[O], 1[P], 1[S],
THR	123	CG2	6	6	6[O],
THR	123	OG1	8	6	2[C], 6[O],
Total = 102


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