Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C9_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 C9_S1
Complex: 8GT_C_12(1WUQ) / Model_59(1WUQ/B) = [5.1]	Download	1046.17	14.81	MDTQKIEAAVKMIIEAVGEDANREGLQETPARVARMYQEIFSGLGQTAEEHLSKSFEIIDDNMVVEKDIFFHTMCEHHFLPFYGRAHIAYIPDGRVAGLSKLARTVEVYSKKPQIQERLNIEVADALMDYLGAKGAFVIIEAEHMCMSMRGVRKPGTATLTTVARGLFETDKDLRDQAYRLMGL
Complex: 8DG_C_12(1WUR) / Model_55(1WUR/B) = [4.9]	Download	1130.36	10.71	MDTQKIEAAVKMIIEAVGEDANREGLQETPARVARMYQEIFSGLGQTAEEHLSKSFEIIDDNMVVEKDIFFHTMCEHHFLPFYGRAHIAYIPDGRVAGLSKLARTVEVYSKKPQIQERLNIEVADALMDYLGAKGAFVIIEAEHMCMSMRGVRKPGTATLTTVARGLFETDKDLRDQAYRLMGL
Complex: GTP_B_11(4DU6) / Model_66(4DU6/C) = [3.8]	Download	775.10	10.71	MDTQKIEAAVKMIIEAVGEDANREGLQETPARVARMYQEIFSGLGQTAEEHLSKSFEIIDDNMVVEKDIFFHTMCEHHFLPFYGRAHIAYIPDGRVAGLSKLARTVEVYSKKPQIQERLNIEVADALMDYLGAKGAFVIIEAEHMCMSMRGVRKPGTATLTTVARGLFETDKDLRDQAYRLMGL
Consensus [pKd Mean = 4.60]	-	983 (s=151)	12 (s=1)	MDTQKIEAAVKMIIEAVGEDANREGLQETPARVARMYQEIFSGLGQTAEEHLSKSFEIIDDNMVVEKDIFFHTMCEHHFLPFYGRAHIAYIPDGRVAGLSKLARTVEVYSKKPQIQERLNIEVADALMDYLGAKGAFVIIEAEHMCMSMRGVRKPGTATLTTVARGLFETDKDLRDQAYRLMGL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	73	CG2	1	3	1[O],
THR	73	OG1	2	3	2[O],
CYS	75	SG	45	3	10[O], 26[C], 9[N],
GLU	76	OE2	6	3	1[N], 2[C], 3[O],
GLU	76	CG	32	3	8[O], 12[N], 12[C],
GLU	76	OE1	15	3	3[O], 4[N], 8[C],
GLU	76	CD	18	3	3[O], 10[C], 5[N],
HIS	77	ND1	72	3	4[P], 30[C], 15[N], 23[O],
HIS	77	CD2	71	3	3[P], 30[C], 15[N], 23[O],
HIS	77	NE2	68	3	20[O], 3[P], 30[C], 15[N],
HIS	77	CE1	68	3	2[P], 30[C], 15[N], 21[O],
HIS	77	CG	78	3	27[O], 15[N], 30[C], 6[P],
HIS	78	CD2	71	3	9[P], 18[C], 4[N], 40[O],
HIS	78	NE2	75	3	5[N], 21[C], 9[P], 40[O],
HIS	78	CE1	80	3	40[O], 8[N], 23[C], 9[P],
HIS	78	ND1	82	3	9[P], 25[C], 8[N], 40[O],
HIS	78	CG	73	3	36[O], 6[N], 22[C], 9[P],
LEU	80	CD1	2	3	2[O],
PHE	82	CD1	17	3	5[N], 9[C], 3[O],
PHE	82	CZ	16	3	4[N], 9[C], 3[O],
PHE	82	CE1	14	3	3[O], 6[C], 5[N],
PHE	82	CG	19	3	9[C], 5[N], 5[O],
PHE	82	CE2	17	3	5[O], 4[N], 8[C],
PHE	82	CD2	19	3	8[C], 6[N], 5[O],
GLN	114	OE1	3	3	3[O],
GLN	114	CG	3	3	3[O],
ILE	115	CD1	41	3	18[C], 15[N], 8[O],
ILE	115	CG1	41	3	8[O], 15[N], 18[C],
ILE	115	CG2	41	3	8[O], 18[C], 15[N],
GLN	116	NE2	9	3	3[C], 3[N], 3[O],
GLN	116	OE1	19	3	6[N], 10[C], 3[O],
GLN	116	CD	16	3	3[O], 9[C], 4[N],
GLN	116	CG	18	3	3[O], 6[N], 9[C],
GLU	117	OE1	36	3	3[O], 18[C], 15[N],
GLU	117	CD	33	3	15[C], 15[N], 3[O],
GLU	117	OE2	36	3	3[O], 18[C], 15[N],
GLU	117	CG	24	3	9[N], 12[C], 3[O],
LEU	119	CD2	2	3	2[O],
ASN	120	ND2	1	3	1[O],
HIS	144	NE2	38	3	15[N], 16[C], 7[O],
HIS	144	CE1	44	3	8[O], 15[N], 21[C],
HIS	144	ND1	45	3	15[N], 21[C], 9[O],
HIS	144	CD2	35	3	7[O], 12[N], 16[C],
HIS	144	CG	40	3	21[C], 12[N], 7[O],
CYS	146	SG	66	3	10[N], 29[C], 2[P], 25[O],
MET	147	CG	53	3	3[P], 22[C], 9[N], 19[O],
MET	147	CE	18	3	3[N], 8[C], 7[O],
MET	147	SD	48	3	14[O], 10[N], 24[C],
ARG	150	CD	27	3	6[P], 2[C], 19[O],
ARG	150	CZ	50	3	9[P], 10[C], 31[O],
ARG	150	CG	20	3	5[P], 15[O],
ARG	150	NE	31	3	22[O], 6[P], 3[C],
VAL	152	CG2	20	3	1[C], 3[P], 16[O],
VAL	152	CG1	21	3	3[P], 1[C], 17[O],
THR	159	OG1	27	3	13[C], 11[N], 3[O],
THR	159	CG2	25	3	3[O], 10[N], 12[C],
THR	161	CG2	15	3	6[N], 6[C], 3[O],
THR	161	OG1	5	3	3[O], 2[N],
Total = 58


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