Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: GNP_B_20(2J7P) / Model_35(2J7P/B) = [9.3]	Download	899.11	10.88	MAFESLTERLQQAMGKIRKKGKVSEADVKEMMREIRLALLEADVNLQVVKDFTKRVRERAVGAEVLESLSPAQQIVKIVDEELTITLGSETAELNKSPKIPTVIMMAGLQGAGKTTFTGKLANYLKKNENARPLLIAGDVYRPAAIDQLKVLGQQLDVPVFDMGTEVSPVEIVRQGMELAKEKKNDYVLIDTAGRLHIDETLMDELKQIKELTQPNEILLVVDAMTGQDAVNVADSFNQQLGITGVVITKLDGDTRGGAALSIRSVTGAPIKFIGSGEKLTDLEVFHPDRMASRILGMGDMLTLIEKAQQDYDEKKAEELAQKMRENSFDFNDFIEQLDQVMGMGPLEDLIKMIPGMNQVPGIENVKVDPKDVERKKAMVYSMTPAERANPDLLNPSRRRRIAAGSGNSVVEVNRMIKQFKESRKMMQQMSKGDMNIPGMDQMFGSGVKGKLGKMAMNRMIKKNKKKKKKRK
Complex: GCP_B_7(5L3R) / Model_59(5L3R/B) = [8.5]	Download	1125.71	12.00	MAFESLTERLQQAMGKIRKKGKVSEADVKEMMREIRLALLEADVNLQVVKDFTKRVRERAVGAEVLESLSPAQQIVKIVDEELTITLGSETAELNKSPKIPTVIMMAGLQGAGKTTFTGKLANYLKKNENARPLLIAGDVYRPAAIDQLKVLGQQLDVPVFDMGTEVSPVEIVRQGMELAKEKKNDYVLIDTAGRLHIDETLMDELKQIKELTQPNEILLVVDAMTGQDAVNVADSFNQQLGITGVVITKLDGDTRGGAALSIRSVTGAPIKFIGSGEKLTDLEVFHPDRMASRILGMGDMLTLIEKAQQDYDEKKAEELAQKMRENSFDFNDFIEQLDQVMGMGPLEDLIKMIPGMNQVPGIENVKVDPKDVERKKAMVYSMTPAERANPDLLNPSRRRRIAAGSGNSVVEVNRMIKQFKESRKMMQQMSKGDMNIPGMDQMFGSGVKGKLGKMAMNRMIKKNKKKKKKRK
Complex: GDP_A_6(1O87) / Model_9(1O87/A) = [7.3]	Download	1054.13	16.64	MAFESLTERLQQAMGKIRKKGKVSEADVKEMMREIRLALLEADVNLQVVKDFTKRVRERAVGAEVLESLSPAQQIVKIVDEELTITLGSETAELNKSPKIPTVIMMAGLQGAGKTTFTGKLANYLKKNENARPLLIAGDVYRPAAIDQLKVLGQQLDVPVFDMGTEVSPVEIVRQGMELAKEKKNDYVLIDTAGRLHIDETLMDELKQIKELTQPNEILLVVDAMTGQDAVNVADSFNQQLGITGVVITKLDGDTRGGAALSIRSVTGAPIKFIGSGEKLTDLEVFHPDRMASRILGMGDMLTLIEKAQQDYDEKKAEELAQKMRENSFDFNDFIEQLDQVMGMGPLEDLIKMIPGMNQVPGIENVKVDPKDVERKKAMVYSMTPAERANPDLLNPSRRRRIAAGSGNSVVEVNRMIKQFKESRKMMQQMSKGDMNIPGMDQMFGSGVKGKLGKMAMNRMIKKNKKKKKKRK
Complex: CIT_B_4(1VMA) / Model_70(1VMA/B) = [3.9]	Download	643.82	13.00	MAFESLTERLQQAMGKIRKKGKVSEADVKEMMREIRLALLEADVNLQVVKDFTKRVRERAVGAEVLESLSPAQQIVKIVDEELTITLGSETAELNKSPKIPTVIMMAGLQGAGKTTFTGKLANYLKKNENARPLLIAGDVYRPAAIDQLKVLGQQLDVPVFDMGTEVSPVEIVRQGMELAKEKKNDYVLIDTAGRLHIDETLMDELKQIKELTQPNEILLVVDAMTGQDAVNVADSFNQQLGITGVVITKLDGDTRGGAALSIRSVTGAPIKFIGSGEKLTDLEVFHPDRMASRILGMGDMLTLIEKAQQDYDEKKAEELAQKMRENSFDFNDFIEQLDQVMGMGPLEDLIKMIPGMNQVPGIENVKVDPKDVERKKAMVYSMTPAERANPDLLNPSRRRRIAAGSGNSVVEVNRMIKQFKESRKMMQQMSKGDMNIPGMDQMFGSGVKGKLGKMAMNRMIKKNKKKKKKRK
Complex: OXY_A_3(1LS1) / Model_18(1LS1/A) = [3.1]	Download	143.85	8.00	MAFESLTERLQQAMGKIRKKGKVSEADVKEMMREIRLALLEADVNLQVVKDFTKRVRERAVGAEVLESLSPAQQIVKIVDEELTITLGSETAELNKSPKIPTVIMMAGLQGAGKTTFTGKLANYLKKNENARPLLIAGDVYRPAAIDQLKVLGQQLDVPVFDMGTEVSPVEIVRQGMELAKEKKNDYVLIDTAGRLHIDETLMDELKQIKELTQPNEILLVVDAMTGQDAVNVADSFNQQLGITGVVITKLDGDTRGGAALSIRSVTGAPIKFIGSGEKLTDLEVFHPDRMASRILGMGDMLTLIEKAQQDYDEKKAEELAQKMRENSFDFNDFIEQLDQVMGMGPLEDLIKMIPGMNQVPGIENVKVDPKDVERKKAMVYSMTPAERANPDLLNPSRRRRIAAGSGNSVVEVNRMIKQFKESRKMMQQMSKGDMNIPGMDQMFGSGVKGKLGKMAMNRMIKKNKKKKKKRK
Consensus [pKd Mean = 6.42]	-	773 (s=355)	12 (s=2)	MAFESLTERLQQAMGKIRKKGKVSEADVKEMMREIRLALLEADVNLQVVKDFTKRVRERAVGAEVLESLSPAQQIVKIVDEELTITLGSETAELNKSPKIPTVIMMAGLQGAGKTTFTGKLANYLKKNENARPLLIAGDVYRPAAIDQLKVLGQQLDVPVFDMGTEVSPVEIVRQGMELAKEKKNDYVLIDTAGRLHIDETLMDELKQIKELTQPNEILLVVDAMTGQDAVNVADSFNQQLGITGVVITKLDGDTRGGAALSIRSVTGAPIKFIGSGEKLTDLEVFHPDRMASRILGMGDMLTLIEKAQQDYDEKKAEELAQKMRENSFDFNDFIEQLDQVMGMGPLEDLIKMIPGMNQVPGIENVKVDPKDVERKKAMVYSMTPAERANPDLLNPSRRRRIAAGSGNSVVEVNRMIKQFKESRKMMQQMSKGDMNIPGMDQMFGSGVKGKLGKMAMNRMIKKNKKKKKKRK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	106	SD	2	5	2[O],
LEU	109	CG	3	5	1[C], 2[O],
LEU	109	CD1	1	5	1[O],
GLN	110	OE1	20	5	5[C], 3[P], 12[O],
GLN	110	CG	36	5	1[N], 7[C], 6[P], 22[O],
GLN	110	CD	28	5	17[O], 4[P], 1[N], 6[C],
GLN	110	NE2	21	5	14[O], 3[P], 4[C],
LYS	114	CG	47	5	7[C], 1[N], 31[O], 8[P],
LYS	114	CD	40	5	24[O], 8[P], 1[N], 7[C],
LYS	114	CE	43	5	27[O], 8[P], 7[C], 1[N],
LYS	114	NZ	38	5	7[P], 25[O], 1[N], 5[C],
THR	115	OG1	51	5	1[N], 10[C], 8[P], 32[O],
THR	115	CG2	45	5	8[P], 27[O], 1[N], 9[C],
THR	116	CG2	84	5	36[C], 14[N], 3[P], 31[O],
THR	116	OG1	93	5	37[O], 6[P], 37[C], 13[N],
PHE	117	CG	9	5	3[N], 3[C], 3[O],
PHE	117	CD1	10	5	3[O], 3[N], 4[C],
THR	118	OG1	9	5	8[O], 1[C],
LYS	120	CG	17	5	3[O], 10[C], 4[N],
LYS	120	CD	28	5	14[C], 10[N], 4[O],
LYS	120	CE	44	5	9[O], 14[N], 21[C],
LYS	120	NZ	46	5	15[N], 21[C], 10[O],
ASP	139	OD1	18	5	3[P], 14[O], 1[C],
ASP	139	CG	21	5	13[O], 4[P], 1[N], 3[C],
ASP	139	OD2	29	5	6[C], 1[N], 4[P], 18[O],
TYR	141	CD2	1	5	1[O],
ARG	142	NE	36	5	22[O], 6[P], 1[N], 7[C],
ARG	142	CD	36	5	7[P], 24[O], 1[N], 4[C],
ARG	142	CZ	42	5	25[O], 6[P], 10[C], 1[N],
ARG	142	CG	24	5	2[C], 1[N], 4[P], 17[O],
PRO	143	CD	2	5	2[O],
GLN	148	NE2	73	5	8[P], 38[O], 25[C], 2[N],
GLN	148	CG	34	5	7[C], 22[O], 5[P],
GLN	148	CD	60	5	1[N], 19[C], 8[P], 32[O],
GLN	148	OE1	59	5	1[N], 17[C], 8[P], 33[O],
LEU	149	CD1	1	5	1[O],
LEU	152	CG	5	5	5[O],
LEU	152	CD1	21	5	4[C], 14[O], 3[P],
LEU	152	CD2	6	5	6[O],
ASP	191	OD2	39	5	8[P], 24[O], 1[N], 6[C],
ASP	191	OD1	41	5	8[P], 26[O], 6[C], 1[N],
ASP	191	CG	31	5	1[N], 2[C], 7[P], 21[O],
THR	192	OG1	4	5	4[O],
ARG	195	CD	2	5	2[O],
ARG	195	CZ	2	5	2[O],
ARG	195	CG	2	5	2[O],
ARG	195	NE	2	5	2[O],
LEU	196	CG	2	5	2[O],
LEU	196	CD2	3	5	3[O],
LEU	196	CD1	2	5	2[O],
HIS	197	CD2	2	5	2[O],
HIS	197	NE2	2	5	2[O],
HIS	197	CG	2	5	2[O],
HIS	197	CE1	2	5	2[O],
HIS	197	ND1	2	5	2[O],
ASP	199	CG	1	5	1[O],
ASP	199	OD2	1	5	1[O],
ASP	199	OD1	1	5	1[O],
LEU	202	CD2	1	5	1[O],
VAL	221	CG2	15	5	10[O], 3[P], 2[C],
VAL	221	CG1	38	5	3[N], 9[C], 20[O], 6[P],
ASP	223	OD1	21	5	6[N], 12[C], 3[O],
ASP	223	OD2	27	5	15[C], 7[N], 5[O],
ASP	223	CG	13	5	3[O], 3[N], 7[C],
MET	225	SD	5	5	4[N], 1[C],
VAL	247	CG1	6	5	3[N], 3[O],
THR	249	CG2	49	5	19[O], 18[C], 12[N],
THR	249	OG1	52	5	16[O], 13[N], 23[C],
LYS	250	NZ	87	5	34[C], 16[N], 6[P], 31[O],
LYS	250	CE	83	5	6[P], 29[O], 15[N], 33[C],
LYS	250	CG	61	5	30[C], 15[N], 16[O],
LYS	250	CD	65	5	15[N], 30[C], 20[O],
LEU	251	CD2	2	5	2[O],
LEU	251	CD1	2	5	2[O],
LEU	251	CG	8	5	3[C], 2[N], 3[O],
ASP	252	OD1	35	5	3[O], 15[N], 17[C],
ASP	252	OD2	33	5	3[O], 15[N], 15[C],
ASP	252	CG	30	5	3[O], 12[C], 15[N],
ILE	274	CG1	1	5	1[O],
ILE	274	CG2	1	5	1[O],
SER	276	OG	9	5	3[N], 3[C], 3[O],
GLU	278	CD	53	5	27[C], 14[N], 12[O],
GLU	278	OE2	53	5	26[C], 15[N], 12[O],
GLU	278	CG	55	5	27[C], 15[N], 13[O],
GLU	278	OE1	44	5	20[C], 11[N], 1[P], 12[O],
ASP	282	OD2	30	5	4[O], 13[C], 13[N],
ASP	282	OD1	13	5	5[N], 5[C], 3[O],
ASP	282	CG	26	5	12[C], 11[N], 3[O],
LEU	283	CD1	5	5	3[O], 1[N], 1[C],
Total = 89


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