Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: ANP_A_7(1S16) / Model_85(1S16/A) = [9.7]	Download	943.65	18.03	MPQSIIEGAFALAKKVNNEYNDSSIQVLEGLEAVRKRPGMYIGSTDSRGLHHLVYEIVDNAVDEALSGYGSEIDVTIHEDNSITVADSGRGMPVGMHASGIPTVEVIFTVLHAGGKFGQGGYKTSGGLHGVGASVVNALSKWLIVTIVRDGVEYQQKFKNGGKPDGTLKKIGKTKKANGTTVHFLPDDTIFSTTKFSYEILAERLRESAFLLKGVKISLSDLRGEEPVKEIFHYEEGIKEFVDYLNEEKDTLTPVVYFSGEKEGIEVEVAYQYNDGYSENVLSFVNNVRTKDGGTHEAGMKAAMTKSYNEYARKVGLLKERDKNLEGSDFREGLAAVLSIRVPENLLQFEGQTKEKLGTPVARTVVDNVISEQMGFYLQENSEMSQMLVRKAIKAREAREAARKAREESRNGKKRKKGESLLSGKLTPAQSRNPKKNELYLVEGDSAGGSAKQGRDRKFQAILPLRGKVINTEKAKMQDILKNEEINTMIYTIGAGVGPEFSIEDCNYDKVIIMTDADTDGAHIQVLLLTFFYRYMKPLIEAGKVYIALPPLYKVSKGQGKKQVIEYAWTDDELAAMIKKVGKGYMLQRYKGLGEMNAEQLWETTMDPTSRTLIRVRIDDAAQAERRVTTLMGDKVEPRRKWIENHVQFTLEEDGSILDKKEDTEISPSVSNDLLDEERADKNENNQLFEVE
Complex: ADP_A_2(4PRX) / Model_61(4PRX/A) = [7.8]	Download	773.76	18.27	MPQSIIEGAFALAKKVNNEYNDSSIQVLEGLEAVRKRPGMYIGSTDSRGLHHLVYEIVDNAVDEALSGYGSEIDVTIHEDNSITVADSGRGMPVGMHASGIPTVEVIFTVLHAGGKFGQGGYKTSGGLHGVGASVVNALSKWLIVTIVRDGVEYQQKFKNGGKPDGTLKKIGKTKKANGTTVHFLPDDTIFSTTKFSYEILAERLRESAFLLKGVKISLSDLRGEEPVKEIFHYEEGIKEFVDYLNEEKDTLTPVVYFSGEKEGIEVEVAYQYNDGYSENVLSFVNNVRTKDGGTHEAGMKAAMTKSYNEYARKVGLLKERDKNLEGSDFREGLAAVLSIRVPENLLQFEGQTKEKLGTPVARTVVDNVISEQMGFYLQENSEMSQMLVRKAIKAREAREAARKAREESRNGKKRKKGESLLSGKLTPAQSRNPKKNELYLVEGDSAGGSAKQGRDRKFQAILPLRGKVINTEKAKMQDILKNEEINTMIYTIGAGVGPEFSIEDCNYDKVIIMTDADTDGAHIQVLLLTFFYRYMKPLIEAGKVYIALPPLYKVSKGQGKKQVIEYAWTDDELAAMIKKVGKGYMLQRYKGLGEMNAEQLWETTMDPTSRTLIRVRIDDAAQAERRVTTLMGDKVEPRRKWIENHVQFTLEEDGSILDKKEDTEISPSVSNDLLDEERADKNENNQLFEVE
Complex: RWX_B_8(4BAE) / Model_104(4BAE/B) = [7.7]	Download	951.89	16.43	MPQSIIEGAFALAKKVNNEYNDSSIQVLEGLEAVRKRPGMYIGSTDSRGLHHLVYEIVDNAVDEALSGYGSEIDVTIHEDNSITVADSGRGMPVGMHASGIPTVEVIFTVLHAGGKFGQGGYKTSGGLHGVGASVVNALSKWLIVTIVRDGVEYQQKFKNGGKPDGTLKKIGKTKKANGTTVHFLPDDTIFSTTKFSYEILAERLRESAFLLKGVKISLSDLRGEEPVKEIFHYEEGIKEFVDYLNEEKDTLTPVVYFSGEKEGIEVEVAYQYNDGYSENVLSFVNNVRTKDGGTHEAGMKAAMTKSYNEYARKVGLLKERDKNLEGSDFREGLAAVLSIRVPENLLQFEGQTKEKLGTPVARTVVDNVISEQMGFYLQENSEMSQMLVRKAIKAREAREAARKAREESRNGKKRKKGESLLSGKLTPAQSRNPKKNELYLVEGDSAGGSAKQGRDRKFQAILPLRGKVINTEKAKMQDILKNEEINTMIYTIGAGVGPEFSIEDCNYDKVIIMTDADTDGAHIQVLLLTFFYRYMKPLIEAGKVYIALPPLYKVSKGQGKKQVIEYAWTDDELAAMIKKVGKGYMLQRYKGLGEMNAEQLWETTMDPTSRTLIRVRIDDAAQAERRVTTLMGDKVEPRRKWIENHVQFTLEEDGSILDKKEDTEISPSVSNDLLDEERADKNENNQLFEVE
Complex: NOV_A_3(1KIJ) / Model_76(1KIJ/A) = [6.5]	Download	1554.46	24.68	MPQSIIEGAFALAKKVNNEYNDSSIQVLEGLEAVRKRPGMYIGSTDSRGLHHLVYEIVDNAVDEALSGYGSEIDVTIHEDNSITVADSGRGMPVGMHASGIPTVEVIFTVLHAGGKFGQGGYKTSGGLHGVGASVVNALSKWLIVTIVRDGVEYQQKFKNGGKPDGTLKKIGKTKKANGTTVHFLPDDTIFSTTKFSYEILAERLRESAFLLKGVKISLSDLRGEEPVKEIFHYEEGIKEFVDYLNEEKDTLTPVVYFSGEKEGIEVEVAYQYNDGYSENVLSFVNNVRTKDGGTHEAGMKAAMTKSYNEYARKVGLLKERDKNLEGSDFREGLAAVLSIRVPENLLQFEGQTKEKLGTPVARTVVDNVISEQMGFYLQENSEMSQMLVRKAIKAREAREAARKAREESRNGKKRKKGESLLSGKLTPAQSRNPKKNELYLVEGDSAGGSAKQGRDRKFQAILPLRGKVINTEKAKMQDILKNEEINTMIYTIGAGVGPEFSIEDCNYDKVIIMTDADTDGAHIQVLLLTFFYRYMKPLIEAGKVYIALPPLYKVSKGQGKKQVIEYAWTDDELAAMIKKVGKGYMLQRYKGLGEMNAEQLWETTMDPTSRTLIRVRIDDAAQAERRVTTLMGDKVEPRRKWIENHVQFTLEEDGSILDKKEDTEISPSVSNDLLDEERADKNENNQLFEVE
Complex: 1YP_A_2(4LPB) / Model_70(4LPB/A) = [6.5]	Download	1109.22	12.21	MPQSIIEGAFALAKKVNNEYNDSSIQVLEGLEAVRKRPGMYIGSTDSRGLHHLVYEIVDNAVDEALSGYGSEIDVTIHEDNSITVADSGRGMPVGMHASGIPTVEVIFTVLHAGGKFGQGGYKTSGGLHGVGASVVNALSKWLIVTIVRDGVEYQQKFKNGGKPDGTLKKIGKTKKANGTTVHFLPDDTIFSTTKFSYEILAERLRESAFLLKGVKISLSDLRGEEPVKEIFHYEEGIKEFVDYLNEEKDTLTPVVYFSGEKEGIEVEVAYQYNDGYSENVLSFVNNVRTKDGGTHEAGMKAAMTKSYNEYARKVGLLKERDKNLEGSDFREGLAAVLSIRVPENLLQFEGQTKEKLGTPVARTVVDNVISEQMGFYLQENSEMSQMLVRKAIKAREAREAARKAREESRNGKKRKKGESLLSGKLTPAQSRNPKKNELYLVEGDSAGGSAKQGRDRKFQAILPLRGKVINTEKAKMQDILKNEEINTMIYTIGAGVGPEFSIEDCNYDKVIIMTDADTDGAHIQVLLLTFFYRYMKPLIEAGKVYIALPPLYKVSKGQGKKQVIEYAWTDDELAAMIKKVGKGYMLQRYKGLGEMNAEQLWETTMDPTSRTLIRVRIDDAAQAERRVTTLMGDKVEPRRKWIENHVQFTLEEDGSILDKKEDTEISPSVSNDLLDEERADKNENNQLFEVE
Consensus [pKd Mean = 7.64]	-	1066 (s=266)	17 (s=4)	MPQSIIEGAFALAKKVNNEYNDSSIQVLEGLEAVRKRPGMYIGSTDSRGLHHLVYEIVDNAVDEALSGYGSEIDVTIHEDNSITVADSGRGMPVGMHASGIPTVEVIFTVLHAGGKFGQGGYKTSGGLHGVGASVVNALSKWLIVTIVRDGVEYQQKFKNGGKPDGTLKKIGKTKKANGTTVHFLPDDTIFSTTKFSYEILAERLRESAFLLKGVKISLSDLRGEEPVKEIFHYEEGIKEFVDYLNEEKDTLTPVVYFSGEKEGIEVEVAYQYNDGYSENVLSFVNNVRTKDGGTHEAGMKAAMTKSYNEYARKVGLLKERDKNLEGSDFREGLAAVLSIRVPENLLQFEGQTKEKLGTPVARTVVDNVISEQMGFYLQENSEMSQMLVRKAIKAREAREAARKAREESRNGKKRKKGESLLSGKLTPAQSRNPKKNELYLVEGDSAGGSAKQGRDRKFQAILPLRGKVINTEKAKMQDILKNEEINTMIYTIGAGVGPEFSIEDCNYDKVIIMTDADTDGAHIQVLLLTFFYRYMKPLIEAGKVYIALPPLYKVSKGQGKKQVIEYAWTDDELAAMIKKVGKGYMLQRYKGLGEMNAEQLWETTMDPTSRTLIRVRIDDAAQAERRVTTLMGDKVEPRRKWIENHVQFTLEEDGSILDKKEDTEISPSVSNDLLDEERADKNENNQLFEVE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	52	CE1	1	10	1[O],
HIS	52	ND1	1	10	1[O],
TYR	55	CD2	1	10	1[O],
TYR	55	CE2	1	10	1[O],
GLU	56	OE1	8	10	1[P], 6[O], 1[N],
GLU	56	CD	19	10	1[N], 5[P], 11[O], 1[B],
GLU	56	CG	10	10	5[O], 3[P], 1[N],
GLU	56	OE2	27	10	5[C], 1[N], 5[P], 15[O], 1[B],
ILE	57	CG2	58	10	15[N], 37[C], 1[B], 5[O],
ILE	57	CD1	51	10	33[C], 9[N], 7[O], 1[P], 1[B],
ILE	57	CG1	40	10	7[N], 26[C], 1[B], 6[O],
VAL	58	CG2	12	10	12[C],
VAL	58	CG1	5	10	5[C],
ASP	59	CG	4	10	1[N], 2[O], 1[P],
ASP	59	OD2	1	10	1[O],
ASP	59	OD1	4	10	1[N], 1[P], 2[O],
ASN	60	ND2	160	10	33[N], 84[C], 1[B], 5[P], 33[O], 4[S],
ASN	60	CG	171	10	90[C], 35[N], 35[O], 5[P], 1[B], 4[S],
ASN	60	OD1	161	10	4[S], 5[P], 34[O], 1[B], 83[C], 33[N],
ASP	63	OD1	8	10	4[O], 3[C], 1[N],
ASP	63	OD2	60	10	3[S], 26[C], 5[N], 5[P], 21[O],
ASP	63	CG	33	10	1[S], 12[O], 2[P], 2[N], 16[C],
GLU	64	CG	184	10	21[O], 41[N], 116[C], 5[S],
GLU	64	OE2	196	10	44[N], 123[C], 25[O], 4[S],
GLU	64	CD	193	10	23[O], 43[N], 122[C], 5[S],
GLU	64	OE1	198	10	5[S], 1[F], 42[N], 126[C], 24[O],
SER	67	OG	26	10	5[O], 18[C], 3[N],
TYR	69	CD1	87	10	6[O], 63[C], 17[N], 1[S],
TYR	69	CG	69	10	4[O], 14[N], 50[C], 1[S],
TYR	69	CE1	77	10	1[S], 7[O], 57[C], 12[N],
TYR	69	CZ	60	10	10[N], 40[C], 9[O], 1[S],
TYR	69	CD2	46	10	4[O], 8[N], 33[C], 1[S],
TYR	69	CE2	48	10	7[N], 33[C], 7[O], 1[S],
ILE	73	CG1	16	10	5[N], 11[C],
ILE	73	CG2	18	10	4[N], 14[C],
ILE	73	CD1	11	10	4[N], 7[C],
THR	84	CG2	6	10	6[C],
VAL	85	CG1	43	10	4[O], 13[N], 26[C],
VAL	85	CG2	21	10	4[N], 17[C],
ASP	87	CG	110	10	8[O], 1[B], 70[C], 28[N], 3[S],
ASP	87	OD2	130	10	3[S], 82[C], 33[N], 11[O], 1[B],
ASP	87	OD1	110	10	3[S], 28[N], 69[C], 10[O],
ARG	90	NE	164	10	23[O], 110[C], 29[N], 2[S],
ARG	90	CZ	167	10	1[F], 31[N], 110[C], 24[O], 1[S],
ARG	90	CD	134	10	1[S], 20[O], 26[N], 87[C],
ARG	90	CG	123	10	16[O], 24[N], 82[C], 1[S],
MET	92	SD	193	10	3[F], 35[N], 124[C], 1[B], 1[P], 24[O], 4[S],
MET	92	CE	185	10	22[O], 1[B], 119[C], 35[N], 3[F], 4[S],
MET	92	CG	223	10	3[F], 40[N], 147[C], 1[B], 26[O], 5[S],
PRO	93	CG	200	10	5[S], 3[F], 31[N], 134[C], 27[O],
PRO	93	CD	231	10	31[O], 153[C], 38[N], 3[F], 5[S],
VAL	94	CG2	1	10	1[O],
MET	96	SD	8	10	7[C], 1[O],
MET	96	CG	7	10	6[C], 1[O],
MET	96	CE	5	10	4[C], 1[O],
HIS	97	NE2	1	10	1[C],
HIS	97	CD2	3	10	3[C],
THR	103	CG2	84	10	13[O], 11[N], 3[F], 56[C], 1[S],
THR	103	OG1	22	10	1[O], 3[F], 1[N], 17[C],
VAL	104	CG1	4	10	1[O], 3[C],
VAL	104	CG2	7	10	1[F], 5[C], 1[O],
VAL	106	CG1	6	10	1[O], 4[C], 1[F],
ILE	107	CG1	113	10	4[S], 3[P], 25[O], 64[C], 13[N], 3[F],
ILE	107	CG2	125	10	4[S], 70[C], 11[N], 3[F], 4[P], 31[O], 1[B],
ILE	107	CD1	180	10	2[P], 32[O], 1[B], 119[C], 17[N], 3[F], 5[S],
PHE	108	CG	10	10	7[C], 2[O], 1[B],
PHE	108	CE2	38	10	1[S], 25[C], 4[N], 7[O], 1[B],
PHE	108	CD1	18	10	11[C], 6[O], 1[B],
PHE	108	CZ	67	10	4[S], 8[O], 1[B], 43[C], 11[N],
PHE	108	CD2	17	10	2[N], 9[C], 1[B], 5[O],
PHE	108	CE1	55	10	3[S], 37[C], 6[N], 8[O], 1[B],
LEU	111	CD2	2	10	2[O],
HIS	112	ND1	3	10	3[O],
HIS	112	NE2	3	10	1[O], 1[F], 1[C],
HIS	112	CE1	4	10	2[O], 1[C], 1[F],
LYS	116	CG	43	10	20[O], 5[P], 4[N], 14[C],
LYS	116	CE	70	10	24[O], 5[P], 31[C], 10[N],
LYS	116	NZ	81	10	26[O], 5[P], 12[N], 38[C],
LYS	116	CD	64	10	27[C], 8[N], 24[O], 5[P],
PHE	117	CD2	30	10	9[O], 2[P], 19[C],
PHE	117	CE1	40	10	20[C], 1[N], 16[O], 3[P],
PHE	117	CE2	33	10	20[C], 11[O], 2[P],
PHE	117	CG	33	10	1[P], 9[O], 22[C], 1[N],
PHE	117	CD1	39	10	2[P], 14[O], 23[C],
PHE	117	CZ	39	10	1[N], 16[C], 5[P], 17[O],
TYR	122	CD1	28	10	14[C], 4[N], 9[O], 1[P],
TYR	122	CG	20	10	7[O], 3[N], 10[C],
TYR	122	CZ	40	10	10[N], 19[C], 1[P], 10[O],
TYR	122	CE1	42	10	12[O], 2[P], 20[C], 8[N],
TYR	122	CD2	24	10	6[N], 12[C], 6[O],
TYR	122	CE2	34	10	7[O], 17[C], 10[N],
LYS	123	CD	12	10	3[O], 9[C],
LYS	123	CE	15	10	12[C], 3[O],
LYS	123	CG	3	10	2[O], 1[C],
LYS	123	NZ	25	10	18[C], 7[O],
SER	125	OG	13	10	8[O], 2[P], 2[C], 1[N],
LEU	128	CD2	31	10	1[S], 7[O], 1[P], 6[N], 16[C],
LEU	128	CD1	34	10	1[S], 10[O], 2[P], 6[N], 15[C],
LEU	128	CG	35	10	6[N], 16[C], 3[P], 9[O], 1[S],
HIS	129	CG	20	10	3[P], 10[O], 5[C], 2[N],
HIS	129	NE2	13	10	1[P], 6[O], 1[N], 5[C],
HIS	129	CE1	16	10	6[C], 2[N], 1[P], 7[O],
HIS	129	ND1	22	10	7[C], 2[N], 9[O], 3[P], 1[S],
HIS	129	CD2	14	10	6[O], 2[P], 1[N], 5[C],
VAL	131	CG1	46	10	18[O], 5[P], 1[B], 18[C], 3[N],
VAL	131	CG2	46	10	1[B], 18[O], 5[P], 3[N], 18[C],
SER	134	OG	20	10	1[N], 3[C], 11[O], 5[P],
VAL	135	CG2	6	10	6[O],
VAL	136	CG2	3	10	2[O],
VAL	136	CG1	1	10	1[C],
LEU	143	CD1	2	10	1[C],
LEU	143	CD2	2	10	1[C],
VAL	145	CG2	41	10	2[S], 4[O], 9[N], 26[C],
VAL	145	CG1	10	10	3[N], 6[C], 1[O],
ILE	147	CG1	26	10	2[O], 11[N], 13[C],
ILE	147	CG2	26	10	3[O], 16[C], 7[N],
ILE	147	CD1	14	10	3[O], 7[C], 4[N],
ARG	149	CZ	98	10	14[O], 72[C], 11[N], 1[S],
ARG	149	CG	21	10	1[S], 4[O], 5[N], 11[C],
ARG	149	NE	68	10	1[S], 47[C], 9[N], 11[O],
ARG	149	CD	61	10	1[S], 8[O], 7[N], 45[C],
ASP	150	OD2	8	10	3[O], 1[N], 4[C],
ASP	150	OD1	4	10	2[O], 1[C], 1[N],
ASP	150	CG	2	10	2[O],
ASN	178	OD1	1	10	1[O],
ASN	178	CG	1	10	1[O],
ASN	178	ND2	1	10	1[O],
THR	180	CG2	131	10	4[S], 33[N], 82[C], 1[B], 10[O],
THR	180	OG1	165	10	16[O], 1[B], 107[C], 35[N], 5[S],
THR	181	CG2	10	10	10[C],
THR	181	OG1	12	10	2[N], 10[C],
VAL	182	CG2	82	10	50[C], 20[N], 8[O], 1[B], 3[S],
VAL	182	CG1	39	10	4[O], 1[B], 27[C], 7[N],
PHE	184	CD2	1	10	1[C],
VAL	288	CG1	1	10	1[O],
VAL	288	CG2	2	10	2[O],
ASN	345	OD1	1	10	1[O],
ASN	345	ND2	1	10	1[O],
PHE	349	CE2	1	10	1[O],
PHE	349	CG	1	10	1[O],
PHE	349	CD2	1	10	1[O],
GLN	352	CD	11	10	3[P], 7[O], 1[N],
GLN	352	NE2	11	10	1[N], 3[P], 7[O],
GLN	352	CG	5	10	1[N], 3[O], 1[P],
GLN	352	OE1	12	10	1[N], 3[P], 8[O],
LYS	354	NZ	15	10	4[P], 10[O], 1[N],
LYS	354	CE	10	10	2[P], 7[O], 1[N],
LYS	354	CG	5	10	3[O], 1[P], 1[N],
LYS	354	CD	5	10	1[P], 3[O], 1[N],
Total = 149


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