Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C7_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 C7_S1
Complex: GG9_A_2(2PQB) / Model_51(2PQB/A) = [9.5]	Download	672.90	-7.69	MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKECTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLINPNSHLVLQNVGINETRTGIIDVIRAMGGKLEVTEIDPVAKSSTLTVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG
Complex: RC1_A_2(2PQC) / Model_52(2PQC/A) = [6.9]	Download	642.90	-8.47	MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKECTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLINPNSHLVLQNVGINETRTGIIDVIRAMGGKLEVTEIDPVAKSSTLTVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG
Complex: S3P_A_2(4ZND) / Model_11(4ZND/A) = [4.3]	Download	545.81	-1.78	MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKECTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLINPNSHLVLQNVGINETRTGIIDVIRAMGGKLEVTEIDPVAKSSTLTVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG
Consensus [pKd Mean = 6.90]	-	620 (s=54)	-5 (s=3)	MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKECTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLINPNSHLVLQNVGINETRTGIIDVIRAMGGKLEVTEIDPVAKSSTLTVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	19	CG	3	3	3[O],
ASP	19	OD1	5	3	3[O], 2[C],
ASP	19	OD2	4	3	2[O], 2[C],
LYS	20	CE	42	3	2[F], 21[C], 2[P], 17[O],
LYS	20	CD	30	3	11[C], 2[P], 17[O],
LYS	20	NZ	55	3	2[P], 27[C], 24[O], 2[F],
LYS	20	CG	34	3	16[O], 2[P], 16[C],
SER	21	OG	47	3	25[C], 2[P], 20[O],
ILE	22	CG1	2	3	2[O],
HIS	24	NE2	32	3	17[O], 2[P], 13[C],
HIS	24	ND1	6	3	5[O], 1[P],
HIS	24	CG	17	3	8[C], 1[P], 8[O],
HIS	24	CE1	10	3	1[P], 1[C], 8[O],
HIS	24	CD2	35	3	15[C], 2[P], 18[O],
ARG	25	CZ	22	3	6[O], 16[C],
ARG	25	CG	9	3	6[O], 3[C],
ARG	25	NE	18	3	12[C], 6[O],
ARG	25	CD	12	3	6[O], 6[C],
ASP	47	OD1	12	3	9[O], 1[C], 2[P],
ASP	47	CG	15	3	9[O], 2[P], 4[C],
ASP	47	OD2	24	3	1[F], 7[C], 2[P], 14[O],
ASN	90	ND2	4	3	1[P], 3[O],
ASN	90	CG	7	3	5[O], 1[P], 1[F],
ASN	90	OD1	19	3	11[O], 5[C], 2[P], 1[F],
SER	91	OG	16	3	9[O], 2[P], 5[C],
THR	93	CG2	49	3	1[F], 24[C], 1[P], 23[O],
THR	93	OG1	66	3	2[F], 27[C], 5[P], 32[O],
SER	94	OG	4	3	1[P], 3[O],
ILE	95	CD1	1	3	1[O],
ILE	95	CG1	1	3	1[O],
ARG	96	CZ	25	3	15[O], 4[C], 4[P], 2[F],
ARG	96	CG	13	3	10[O], 3[P],
ARG	96	CD	16	3	12[O], 3[P], 1[F],
ARG	96	NE	15	3	11[O], 3[P], 1[F],
LEU	97	CD2	13	3	6[O], 7[C],
LEU	97	CD1	24	3	12[O], 12[C],
LEU	97	CG	11	3	5[C], 6[O],
SER	116	OG	3	3	1[F], 2[O],
LEU	117	CG	2	3	2[O],
LEU	117	CD2	2	3	2[O],
LEU	117	CD1	7	3	1[P], 1[C], 5[O],
ARG	120	CZ	44	3	23[O], 14[C], 5[P], 2[F],
ARG	120	NE	26	3	2[P], 7[C], 15[O], 2[F],
ARG	120	CG	4	3	2[F], 2[O],
ARG	120	CD	13	3	2[F], 6[O], 4[C], 1[P],
PRO	121	CD	1	3	1[O],
PRO	121	CG	3	3	3[O],
ARG	124	CG	8	3	6[O], 2[P],
ARG	124	CD	15	3	3[P], 12[O],
ARG	124	CZ	15	3	3[P], 12[O],
ARG	124	NE	12	3	3[P], 9[O],
VAL	125	CG2	2	3	2[O],
LEU	162	CD1	1	3	1[O],
ILE	164	CD1	13	3	10[O], 3[P],
ILE	164	CG1	12	3	3[P], 9[O],
SER	166	OG	38	3	18[O], 3[P], 17[C],
GLN	168	OE1	62	3	2[F], 30[O], 4[P], 26[C],
GLN	168	CG	60	3	1[F], 26[C], 4[P], 29[O],
GLN	168	NE2	69	3	2[F], 35[O], 27[C], 5[P],
GLN	168	CD	66	3	32[O], 27[C], 5[P], 2[F],
VAL	169	CG2	13	3	3[P], 10[O],
VAL	169	CG1	3	3	3[O],
LYS	170	CE	5	3	5[O],
SER	171	OG	18	3	9[C], 9[O],
PHE	175	CE2	2	3	2[O],
THR	192	CG2	17	3	8[O], 3[P], 6[C],
THR	192	OG1	18	3	6[C], 3[P], 9[O],
ARG	193	CD	46	3	21[O], 3[P], 22[C],
ARG	193	NE	49	3	23[O], 3[P], 23[C],
ARG	193	CZ	59	3	1[F], 27[C], 4[P], 27[O],
ARG	193	CG	45	3	21[C], 3[P], 21[O],
HIS	195	CG	12	3	6[C], 6[O],
HIS	195	CE1	6	3	3[C], 3[O],
HIS	195	CD2	18	3	12[C], 6[O],
HIS	195	ND1	3	3	3[O],
HIS	195	NE2	17	3	6[O], 11[C],
THR	196	OG1	9	3	3[C], 6[O],
ASP	232	OD1	2	3	2[O],
ASP	232	OD2	2	3	2[O],
ASP	232	CG	2	3	2[O],
SER	234	OG	22	3	9[O], 1[P], 12[C],
ARG	262	NE	27	3	21[C], 6[O],
ARG	262	CD	19	3	4[O], 15[C],
ARG	262	CZ	28	3	8[O], 20[C],
ILE	307	CG2	1	3	1[O],
PRO	308	CG	2	3	2[O],
ILE	311	CD1	19	3	11[O], 3[P], 5[C],
ILE	311	CG2	52	3	22[O], 24[C], 4[P], 2[F],
ILE	311	CG1	35	3	1[F], 18[O], 3[P], 13[C],
ASP	312	OD2	68	3	5[P], 27[C], 34[O], 2[F],
ASP	312	OD1	62	3	2[F], 27[C], 5[P], 28[O],
ASP	312	CG	61	3	5[P], 27[C], 27[O], 2[F],
GLU	313	CD	1	3	1[O],
GLU	313	OE1	10	3	8[O], 1[P], 1[C],
PRO	315	CD	1	3	1[O],
PRO	315	CG	1	3	1[O],
GLU	335	OE2	12	3	3[P], 9[O],
GLU	335	CG	16	3	13[O], 3[P],
GLU	335	CD	16	3	3[P], 13[O],
GLU	335	OE1	24	3	3[P], 5[C], 15[O], 1[F],
LEU	336	CD2	3	3	3[O],
VAL	338	CG2	10	3	1[F], 6[O], 3[P],
LYS	339	CG	44	3	2[F], 22[O], 5[P], 15[C],
LYS	339	CE	58	3	5[P], 24[C], 27[O], 2[F],
LYS	339	CD	59	3	2[F], 29[O], 5[P], 23[C],
LYS	339	NZ	61	3	2[F], 27[O], 5[P], 27[C],
GLU	340	CD	30	3	16[O], 10[C], 2[P], 2[F],
GLU	340	CG	25	3	2[P], 7[C], 14[O], 2[F],
GLU	340	OE2	36	3	2[F], 17[O], 2[P], 15[C],
GLU	340	OE1	34	3	2[F], 12[C], 2[P], 18[O],
ARG	343	CZ	32	3	2[F], 12[C], 2[P], 16[O],
ARG	343	CD	15	3	5[C], 1[P], 7[O], 2[F],
ARG	343	CG	5	3	2[C], 2[O], 1[F],
ARG	343	NE	25	3	2[F], 15[O], 2[P], 6[C],
ASP	383	OD2	8	3	1[F], 3[C], 1[P], 3[O],
ASP	383	OD1	13	3	1[F], 5[C], 1[P], 6[O],
ASP	383	CG	8	3	1[F], 3[O], 1[P], 3[C],
HIS	384	CG	9	3	6[O], 1[P], 1[C], 1[F],
HIS	384	CD2	11	3	2[C], 1[P], 8[O],
HIS	384	ND1	21	3	1[F], 12[O], 2[P], 6[C],
HIS	384	CE1	25	3	2[F], 7[C], 2[P], 14[O],
HIS	384	NE2	23	3	1[F], 7[C], 2[P], 13[O],
ARG	385	CD	26	3	2[P], 9[C], 13[O], 2[F],
ARG	385	CZ	34	3	2[F], 15[O], 2[P], 15[C],
ARG	385	CG	17	3	1[F], 5[C], 1[P], 10[O],
ARG	385	NE	35	3	2[P], 15[C], 16[O], 2[F],
THR	412	CG2	1	3	1[O],
THR	412	OG1	9	3	1[C], 2[P], 6[O],
SER	413	OG	8	3	1[C], 1[P], 6[O],
Total = 129


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