Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C8_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 C8_S1
Complex: UD1_A_6(2RL2) / Model_14(2RL2/A) = [6.3]	Download	1499.17	18.67	MRKIVINGGLPLQGEITISGAKNSVVALIPAIILADDVVTLDCVPDISDVASLVEIMELMGATVKRYDDVLEIDPRGVQNIPMPYGKINSLRASYYFYGSLLGRFGEATVGLPGGCDLGPRPIDLHLKAFEAMGATASYEGDNMKLSAKDTGLHGASIYMDTVSVGATINTMIAAVKANGRTIIENAAREPEIIDVATLLNNMGAHIRGAGTNIIIIDGVERLHGTRHQVIPDRIEAGTYISLAAAVGKGIRINNVLYEHLEGFVAKLEEMGVRMTVSEDSIFVEEQSNLKAINIKTAPYPGFATDLQQPLTPLLLRANGRGTIVDTIYEKRVNHVFELAKMDADISTTNGHILYTGGRDLRGASVKATDLRAGAALVIAGLMAEGKTEITNIEFILRGYSDIIEKLRNLGADIRLVED
Complex: EPU_A_3(2YVW) / Model_16(2YVW/A) = [6.0]	Download	1541.70	15.89	MRKIVINGGLPLQGEITISGAKNSVVALIPAIILADDVVTLDCVPDISDVASLVEIMELMGATVKRYDDVLEIDPRGVQNIPMPYGKINSLRASYYFYGSLLGRFGEATVGLPGGCDLGPRPIDLHLKAFEAMGATASYEGDNMKLSAKDTGLHGASIYMDTVSVGATINTMIAAVKANGRTIIENAAREPEIIDVATLLNNMGAHIRGAGTNIIIIDGVERLHGTRHQVIPDRIEAGTYISLAAAVGKGIRINNVLYEHLEGFVAKLEEMGVRMTVSEDSIFVEEQSNLKAINIKTAPYPGFATDLQQPLTPLLLRANGRGTIVDTIYEKRVNHVFELAKMDADISTTNGHILYTGGRDLRGASVKATDLRAGAALVIAGLMAEGKTEITNIEFILRGYSDIIEKLRNLGADIRLVED
Complex: 0V5_B_17(5U4H) / Model_32(5U4H/B) = [3.2]	Download	599.15	10.68	MRKIVINGGLPLQGEITISGAKNSVVALIPAIILADDVVTLDCVPDISDVASLVEIMELMGATVKRYDDVLEIDPRGVQNIPMPYGKINSLRASYYFYGSLLGRFGEATVGLPGGCDLGPRPIDLHLKAFEAMGATASYEGDNMKLSAKDTGLHGASIYMDTVSVGATINTMIAAVKANGRTIIENAAREPEIIDVATLLNNMGAHIRGAGTNIIIIDGVERLHGTRHQVIPDRIEAGTYISLAAAVGKGIRINNVLYEHLEGFVAKLEEMGVRMTVSEDSIFVEEQSNLKAINIKTAPYPGFATDLQQPLTPLLLRANGRGTIVDTIYEKRVNHVFELAKMDADISTTNGHILYTGGRDLRGASVKATDLRAGAALVIAGLMAEGKTEITNIEFILRGYSDIIEKLRNLGADIRLVED
Consensus [pKd Mean = 5.17]	-	1213 (s=434)	15 (s=3)	MRKIVINGGLPLQGEITISGAKNSVVALIPAIILADDVVTLDCVPDISDVASLVEIMELMGATVKRYDDVLEIDPRGVQNIPMPYGKINSLRASYYFYGSLLGRFGEATVGLPGGCDLGPRPIDLHLKAFEAMGATASYEGDNMKLSAKDTGLHGASIYMDTVSVGATINTMIAAVKANGRTIIENAAREPEIIDVATLLNNMGAHIRGAGTNIIIIDGVERLHGTRHQVIPDRIEAGTYISLAAAVGKGIRINNVLYEHLEGFVAKLEEMGVRMTVSEDSIFVEEQSNLKAINIKTAPYPGFATDLQQPLTPLLLRANGRGTIVDTIYEKRVNHVFELAKMDADISTTNGHILYTGGRDLRGASVKATDLRAGAALVIAGLMAEGKTEITNIEFILRGYSDIIEKLRNLGADIRLVED

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	22	CD	14	3	2[N], 6[O], 6[C],
LYS	22	CE	21	3	11[C], 8[O], 2[N],
LYS	22	NZ	32	3	16[C], 13[O], 2[N], 1[P],
LYS	22	CG	14	3	6[O], 2[N], 6[C],
ASN	23	OD1	34	3	17[C], 1[P], 2[N], 14[O],
ASN	23	ND2	40	3	19[C], 17[O], 2[N], 2[P],
ASN	23	CG	37	3	19[C], 1[P], 2[N], 15[O],
VAL	26	CG2	11	3	5[C], 2[N], 4[O],
VAL	26	CG1	8	3	2[N], 2[O], 4[C],
ILE	47	CD1	1	3	1[O],
ASP	49	CG	10	3	1[P], 5[O], 4[C],
ASP	49	OD2	21	3	8[C], 10[O], 2[N], 1[P],
ASP	49	OD1	7	3	1[C], 5[O], 1[P],
LEU	53	CD2	1	3	1[C],
LEU	53	CD1	1	3	1[C],
ILE	88	CG2	1	3	1[O],
ASN	89	OD1	1	3	1[O],
ASN	89	CG	1	3	1[O],
LEU	91	CD2	7	3	2[C], 1[P], 4[O],
LEU	91	CG	15	3	8[O], 1[P], 6[C],
LEU	91	CD1	19	3	9[C], 8[O], 1[N], 1[P],
ARG	92	NE	31	3	15[O], 1[N], 4[P], 11[C],
ARG	92	CZ	29	3	13[O], 1[N], 2[P], 13[C],
ARG	92	CD	30	3	12[C], 13[O], 2[N], 3[P],
ARG	92	CG	28	3	13[O], 3[P], 2[N], 10[C],
SER	94	OG	1	3	1[O],
TYR	95	CZ	3	3	1[C], 2[O],
TYR	95	CE2	4	3	2[O], 2[C],
TYR	95	CG	1	3	1[O],
TYR	95	CE1	1	3	1[O],
TYR	95	CD1	1	3	1[O],
TYR	95	CD2	4	3	2[C], 2[O],
TYR	96	CE1	24	3	13[O], 2[N], 2[P], 7[C],
TYR	96	CE2	23	3	9[C], 10[O], 2[P], 2[N],
TYR	96	CD2	13	3	6[C], 5[O], 2[N],
TYR	96	CZ	29	3	15[O], 2[N], 3[P], 9[C],
TYR	96	CG	9	3	4[C], 1[N], 4[O],
TYR	96	CD1	12	3	6[O], 1[N], 1[P], 4[C],
PRO	113	CG	2	3	1[C], 1[O],
CYS	116	SG	13	3	7[O], 1[P], 5[C],
ASP	117	OD1	7	3	4[O], 1[P], 2[C],
ASP	117	CG	8	3	2[C], 5[O], 1[P],
ASP	117	OD2	8	3	2[C], 5[O], 1[P],
LEU	118	CG	15	3	7[C], 7[O], 1[P],
LEU	118	CD2	10	3	5[O], 5[C],
LEU	118	CD1	25	3	11[C], 12[O], 1[N], 1[P],
PRO	120	CD	21	3	9[C], 1[P], 11[O],
PRO	120	CG	21	3	8[C], 1[P], 1[N], 11[O],
ARG	121	CG	37	3	16[O], 3[N], 3[P], 15[C],
ARG	121	NE	66	3	4[N], 4[P], 27[O], 31[C],
ARG	121	CZ	65	3	28[O], 4[P], 3[N], 30[C],
ARG	121	CD	49	3	23[C], 2[N], 4[P], 20[O],
PRO	122	CD	34	3	17[C], 4[N], 13[O],
PRO	122	CG	30	3	10[O], 4[N], 16[C],
ILE	123	CD1	6	3	1[N], 2[O], 3[C],
ILE	123	CG1	10	3	6[C], 2[N], 2[O],
ILE	123	CG2	22	3	9[C], 8[O], 4[N], 1[P],
ASP	124	OD2	18	3	4[O], 4[N], 10[C],
ASP	124	CG	21	3	11[C], 6[O], 4[N],
ASP	124	OD1	24	3	12[C], 8[O], 4[N],
LEU	125	CD2	20	3	10[C], 4[N], 6[O],
LEU	125	CG	27	3	10[O], 4[N], 13[C],
LEU	125	CD1	38	3	2[P], 4[N], 14[O], 18[C],
HIS	126	ND1	14	3	1[N], 7[O], 6[C],
HIS	126	NE2	34	3	17[O], 4[P], 4[N], 9[C],
HIS	126	CE1	24	3	6[C], 11[O], 3[N], 4[P],
HIS	126	CG	17	3	7[C], 3[N], 7[O],
HIS	126	CD2	30	3	9[C], 4[N], 4[P], 13[O],
LEU	127	CD1	1	3	1[O],
LEU	127	CG	1	3	1[O],
MET	160	CE	8	3	2[N], 2[O], 4[C],
MET	160	SD	4	3	2[C], 2[O],
THR	162	CG2	19	3	10[C], 5[O], 4[N],
THR	162	OG1	40	3	4[N], 2[P], 16[O], 18[C],
VAL	163	CG2	2	3	2[O],
VAL	163	CG1	14	3	2[P], 9[O], 3[C],
SER	164	OG	55	3	4[P], 4[N], 25[O], 22[C],
VAL	165	CG1	47	3	4[P], 2[N], 24[O], 17[C],
VAL	165	CG2	49	3	19[C], 4[P], 2[N], 24[O],
THR	168	OG1	5	3	1[P], 4[O],
ILE	169	CG2	1	3	1[O],
ILE	169	CG1	8	3	5[O], 3[C],
ILE	169	CD1	22	3	8[C], 10[O], 2[N], 2[P],
ASN	170	ND2	5	3	2[C], 3[O],
GLU	190	CD	19	3	1[P], 8[O], 10[C],
GLU	190	OE1	15	3	6[C], 1[P], 8[O],
GLU	190	CG	20	3	11[C], 9[O],
GLU	190	OE2	21	3	9[C], 2[P], 10[O],
GLU	192	CD	8	3	4[O], 4[C],
GLU	192	OE2	2	3	2[O],
GLU	192	CG	9	3	2[O], 2[N], 5[C],
GLU	192	OE1	16	3	8[C], 2[N], 6[O],
ILE	193	CG1	3	3	3[O],
ILE	193	CD1	6	3	6[O],
ASP	233	OD2	1	3	1[O],
ARG	234	CZ	6	3	2[O], 4[C],
ARG	234	NE	2	3	2[O],
ILE	235	CG1	12	3	7[O], 5[C],
ILE	235	CG2	3	3	3[O],
ILE	235	CD1	8	3	6[O], 2[C],
PRO	299	CD	2	3	2[O],
PRO	299	CG	4	3	2[C], 2[O],
THR	305	CG2	36	3	19[C], 2[P], 15[O],
THR	305	OG1	15	3	6[O], 9[C],
ASP	306	CG	34	3	17[C], 15[O], 2[N],
ASP	306	OD2	37	3	1[P], 2[N], 16[O], 18[C],
ASP	306	OD1	38	3	19[C], 2[N], 1[P], 16[O],
GLN	309	OE1	1	3	1[O],
ILE	328	CG1	27	3	2[P], 14[O], 11[C],
ILE	328	CG2	50	3	20[C], 24[O], 2[N], 4[P],
ILE	328	CD1	25	3	13[O], 2[P], 10[C],
TYR	329	CE1	62	3	29[O], 2[N], 4[P], 27[C],
TYR	329	CD1	54	3	4[P], 26[O], 24[C],
TYR	329	CE2	69	3	30[C], 4[N], 4[P], 31[O],
TYR	329	CG	50	3	23[O], 3[P], 24[C],
TYR	329	CD2	58	3	26[C], 26[O], 2[N], 4[P],
TYR	329	CZ	71	3	32[O], 4[P], 4[N], 31[C],
GLU	330	CG	2	3	2[O],
GLU	330	OE1	12	3	7[C], 5[O],
GLU	330	OE2	13	3	8[C], 5[O],
GLU	330	CD	11	3	5[O], 6[C],
ARG	332	CZ	23	3	13[C], 10[O],
ARG	332	CG	4	3	3[O], 1[C],
ARG	332	NE	18	3	12[C], 6[O],
ARG	332	CD	8	3	4[O], 4[C],
ASP	370	OD2	4	3	2[O], 2[C],
ASP	370	OD1	9	3	4[C], 5[O],
ASP	370	CG	6	3	3[O], 3[C],
LEU	371	CD1	11	3	1[N], 3[O], 7[C],
LEU	371	CD2	16	3	7[C], 7[O], 2[N],
LEU	371	CG	11	3	6[O], 1[N], 4[C],
ARG	372	NE	11	3	6[C], 5[O],
ARG	372	CD	14	3	7[C], 1[N], 6[O],
ARG	372	CG	13	3	7[C], 6[O],
ARG	372	CZ	13	3	7[C], 5[O], 1[N],
PHE	395	CE2	1	3	1[O],
PHE	395	CD2	1	3	1[O],
ARG	398	CZ	18	3	1[P], 1[N], 9[O], 7[C],
ARG	398	CD	8	3	1[P], 6[O], 1[C],
ARG	398	CG	3	3	1[P], 2[O],
ARG	398	NE	12	3	3[C], 8[O], 1[P],
Total = 141


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