Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: NACID_E_3(2IS1) / Model_23(2IS1/B) = [6.3]	Download	-	-	MNALLNGMNDRQAEAVQTTEGPLLIMAGAGSGKTRVLTHRIAYLIDEKLVNPWNILAITFTNKAAREMKERAYSLNPATQDCLIATFHSMCVRILRRDADHIGYNRNFTIVDPGEQRTLMKRILKQLNLDPKKWNERTILGTISNAKNDLIDDVAYAAQAGDMYTQIVAQCYTAYQKELRQSESVDFDDLIMLTLRLFDQNPDVLTYYQQKFQYIHVDEYQDTNHAQYQLVKLLASRFKNICVVGDADQSIYGWRGADMQNILDFEKDYPKAKVVLLEENYRSTKTILQAANEVIKNNKNRRPKNLWTQNADGEQIVYYRADDELDEAVFVARTIDELSRSQNFLHKDFAVLYRTNAQSRTIEEALLKSNIPYTMVGGTKFYSRKEIRDIIAYLNLIANLSDNISFERIINEPKRGIGLGTVEKIRDFANLQNMSMLDASANIMLSGIKGKAAQSIWDFANMMLDLREQLDHLSITELVESVLEKTGYVDILNAQATLESKARVENIEEFLSVTKNFDDTTDVTEEETGLDKLSRFLNDLALIADTDSGSQETSEVTLMTLHAAKGLEFPVVFLIGMEENVFPLSRATEDPDELEEERRLAYVGITRAEKILYLTNANSRLLFGRTNYNRPTRFINEISSDLLEYQGLARPANTSFKASYSSGSISFGQGMSLAQALQDRKRGAAPKSIQSSGLPFGQFTAGAKPASSEANWSIGDIALHKKWGEGTVLEVSGSGARQELKINFPEVGLKKLLASVAPIEKKI
Consensus [pKd Mean = 6.30]	-	0 (s=0)	0 (s=0)	MNALLNGMNDRQAEAVQTTEGPLLIMAGAGSGKTRVLTHRIAYLIDEKLVNPWNILAITFTNKAAREMKERAYSLNPATQDCLIATFHSMCVRILRRDADHIGYNRNFTIVDPGEQRTLMKRILKQLNLDPKKWNERTILGTISNAKNDLIDDVAYAAQAGDMYTQIVAQCYTAYQKELRQSESVDFDDLIMLTLRLFDQNPDVLTYYQQKFQYIHVDEYQDTNHAQYQLVKLLASRFKNICVVGDADQSIYGWRGADMQNILDFEKDYPKAKVVLLEENYRSTKTILQAANEVIKNNKNRRPKNLWTQNADGEQIVYYRADDELDEAVFVARTIDELSRSQNFLHKDFAVLYRTNAQSRTIEEALLKSNIPYTMVGGTKFYSRKEIRDIIAYLNLIANLSDNISFERIINEPKRGIGLGTVEKIRDFANLQNMSMLDASANIMLSGIKGKAAQSIWDFANMMLDLREQLDHLSITELVESVLEKTGYVDILNAQATLESKARVENIEEFLSVTKNFDDTTDVTEEETGLDKLSRFLNDLALIADTDSGSQETSEVTLMTLHAAKGLEFPVVFLIGMEENVFPLSRATEDPDELEEERRLAYVGITRAEKILYLTNANSRLLFGRTNYNRPTRFINEISSDLLEYQGLARPANTSFKASYSSGSISFGQGMSLAQALQDRKRGAAPKSIQSSGLPFGQFTAGAKPASSEANWSIGDIALHKKWGEGTVLEVSGSGARQELKINFPEVGLKKLLASVAPIEKKI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	60	CZ	1	1	1[O],
PHE	60	CE2	2	1	1[C], 1[O],
PHE	60	CD1	1	1	1[O],
PHE	60	CD2	8	1	2[N], 4[C], 2[O],
PHE	60	CE1	1	1	1[O],
PHE	60	CG	9	1	1[N], 4[O], 4[C],
THR	61	CG2	19	1	1[N], 1[P], 9[C], 8[O],
THR	61	OG1	13	1	1[P], 7[C], 5[O],
ASN	62	ND2	18	1	1[P], 1[N], 6[O], 10[C],
ASN	62	OD1	13	1	6[O], 6[C], 1[P],
ASN	62	CG	15	1	1[P], 6[O], 8[C],
LYS	63	CG	1	1	1[O],
LYS	63	CD	1	1	1[O],
ARG	66	CZ	1	1	1[O],
ARG	66	CD	1	1	1[O],
ARG	66	NE	1	1	1[O],
THR	86	OG1	12	1	5[C], 5[O], 1[N], 1[P],
THR	86	CG2	14	1	7[C], 6[O], 1[P],
PHE	87	CD1	1	1	1[O],
HIS	88	CE1	23	1	4[N], 7[O], 12[C],
HIS	88	CD2	27	1	1[P], 4[N], 7[O], 15[C],
HIS	88	NE2	26	1	4[N], 15[C], 7[O],
HIS	88	ND1	18	1	5[O], 10[C], 3[N],
HIS	88	CG	21	1	4[N], 5[O], 12[C],
SER	89	OG	2	1	1[C], 1[O],
VAL	92	CG2	2	1	1[C], 1[O],
ILE	110	CD1	2	1	1[C], 1[O],
ILE	110	CG2	5	1	2[O], 3[C],
ASP	112	CG	1	1	1[C],
PRO	113	CG	17	1	4[O], 11[C], 2[N],
PRO	113	CD	13	1	2[O], 9[C], 2[N],
GLN	116	OE1	5	1	1[N], 2[C], 2[O],
GLN	116	CD	1	1	1[O],
LYS	132	CE	9	1	1[P], 3[C], 5[O],
LYS	132	CD	7	1	1[P], 1[C], 5[O],
LYS	132	NZ	15	1	1[P], 7[C], 7[O],
LYS	132	CG	4	1	1[P], 3[O],
ASN	135	CG	1	1	1[O],
ASN	135	ND2	3	1	2[O], 1[P],
ARG	137	CD	6	1	1[N], 1[O], 4[C],
ARG	137	CZ	13	1	1[N], 4[O], 8[C],
ARG	137	CG	3	1	1[N], 1[C], 1[O],
ARG	137	NE	8	1	4[C], 3[O], 1[N],
SER	144	OG	3	1	1[N], 2[O],
ASN	148	CG	1	1	1[O],
ASN	148	OD1	3	1	2[O], 1[N],
ASN	148	ND2	4	1	2[O], 1[C], 1[N],
PHE	187	CD2	24	1	5[O], 15[C], 4[N],
PHE	187	CE2	26	1	16[C], 6[O], 4[N],
PHE	187	CG	25	1	15[C], 6[O], 4[N],
PHE	187	CD1	18	1	2[N], 5[O], 11[C],
PHE	187	CZ	18	1	5[O], 11[C], 2[N],
PHE	187	CE1	18	1	5[O], 11[C], 2[N],
ASP	188	OD1	12	1	3[N], 5[C], 4[O],
ASP	188	CG	5	1	2[N], 2[O], 1[C],
ASP	188	OD2	4	1	1[C], 2[O], 1[N],
LEU	190	CD2	1	1	1[O],
LEU	190	CG	2	1	2[O],
LEU	190	CD1	9	1	1[N], 3[O], 5[C],
ILE	191	CD1	4	1	1[C], 3[O],
ILE	191	CG1	1	1	1[O],
ASN	224	ND2	2	1	1[N], 1[O],
GLN	227	CD	1	1	1[O],
GLN	227	NE2	5	1	1[N], 3[O], 1[C],
GLN	227	OE1	1	1	1[O],
ILE	251	CG1	1	1	1[O],
ILE	251	CD1	2	1	1[C], 1[O],
TYR	252	CE1	40	1	19[C], 14[O], 5[N], 2[P],
TYR	252	CD2	9	1	2[N], 3[O], 4[C],
TYR	252	CE2	13	1	2[N], 5[O], 6[C],
TYR	252	CD1	35	1	1[P], 5[N], 11[O], 18[C],
TYR	252	CZ	26	1	2[N], 2[P], 13[C], 9[O],
TYR	252	CG	15	1	6[O], 7[C], 2[N],
TRP	254	CG	22	1	4[N], 12[C], 6[O],
TRP	254	CZ3	45	1	1[P], 5[N], 11[O], 28[C],
TRP	254	CE2	38	1	8[O], 24[C], 1[P], 5[N],
TRP	254	CD2	32	1	21[C], 7[O], 4[N],
TRP	254	CZ2	41	1	1[P], 4[N], 12[O], 24[C],
TRP	254	NE1	29	1	17[C], 7[O], 5[N],
TRP	254	CE3	37	1	4[N], 8[O], 25[C],
TRP	254	CD1	22	1	3[N], 6[O], 13[C],
ARG	255	NE	31	1	5[N], 1[P], 16[C], 9[O],
ARG	255	CD	15	1	2[N], 6[O], 7[C],
ARG	255	CG	13	1	7[C], 4[O], 2[N],
ARG	255	CZ	35	1	18[C], 11[O], 5[N], 1[P],
TYR	353	CZ	1	1	1[O],
TYR	353	CG	1	1	1[O],
TYR	353	CE1	7	1	2[P], 5[O],
TYR	353	CD1	6	1	1[P], 5[O],
ARG	354	CZ	31	1	17[C], 9[O], 4[N], 1[P],
ARG	354	NE	21	1	10[C], 6[O], 4[N], 1[P],
ARG	354	CD	15	1	5[O], 7[C], 1[P], 2[N],
ARG	354	CG	21	1	2[N], 1[P], 9[C], 9[O],
THR	355	CG2	16	1	1[P], 1[N], 7[O], 7[C],
THR	355	OG1	6	1	1[P], 1[C], 4[O],
ASN	356	CG	22	1	2[P], 10[O], 10[C],
ASN	356	ND2	32	1	11[O], 17[C], 2[P], 2[N],
ASN	356	OD1	17	1	2[P], 6[C], 9[O],
GLN	358	CD	1	1	1[O],
GLN	358	OE1	1	1	1[O],
GLN	358	CG	2	1	2[O],
SER	359	OG	1	1	1[O],
VAL	376	CG1	4	1	1[P], 3[O],
LYS	380	NZ	25	1	9[O], 13[C], 2[P], 1[N],
LYS	380	CD	16	1	7[C], 7[O], 2[P],
LYS	380	CG	7	1	1[P], 2[C], 4[O],
LYS	380	CE	20	1	2[P], 9[C], 9[O],
SER	383	OG	1	1	1[C],
ASN	411	CG	7	1	4[C], 3[O],
ASN	411	OD1	12	1	6[C], 5[O], 1[P],
ASN	411	ND2	6	1	3[O], 3[C],
LYS	414	CD	20	1	9[C], 7[O], 3[N], 1[P],
LYS	414	CG	15	1	1[P], 1[N], 6[O], 7[C],
LYS	414	NZ	28	1	1[P], 6[N], 7[O], 14[C],
LYS	414	CE	22	1	3[N], 1[P], 11[C], 7[O],
ILE	417	CG2	1	1	1[O],
LEU	419	CD1	12	1	2[N], 2[O], 8[C],
LEU	419	CG	11	1	2[N], 2[O], 7[C],
LEU	419	CD2	7	1	2[O], 4[C], 1[N],
VAL	422	CG1	1	1	1[O],
ILE	491	CD1	1	1	1[O],
ILE	491	CG2	1	1	1[O],
LEU	542	CG	10	1	1[N], 6[C], 3[O],
LEU	542	CD1	7	1	5[C], 2[O],
LEU	542	CD2	14	1	8[C], 4[O], 2[N],
ILE	543	CG2	5	1	1[P], 1[C], 3[O],
MET	559	CG	1	1	1[O],
MET	559	SD	1	1	1[O],
THR	560	OG1	23	1	1[N], 2[P], 10[C], 10[O],
THR	560	CG2	22	1	2[P], 9[C], 11[O],
LEU	561	CG	4	1	4[O],
LEU	561	CD1	2	1	2[O],
HIS	562	ND1	26	1	13[C], 9[O], 2[N], 2[P],
HIS	562	CD2	25	1	1[P], 2[N], 8[O], 14[C],
HIS	562	CE1	29	1	2[N], 2[P], 14[C], 11[O],
HIS	562	CG	26	1	9[O], 14[C], 1[P], 2[N],
HIS	562	NE2	28	1	2[N], 1[P], 14[C], 11[O],
LEU	584	CD2	18	1	10[C], 5[O], 2[N], 1[P],
LEU	584	CG	14	1	8[C], 4[O], 2[N],
LEU	584	CD1	13	1	2[N], 4[O], 7[C],
ARG	586	CD	7	1	2[O], 3[C], 2[N],
ARG	586	NE	12	1	3[N], 4[O], 5[C],
ARG	586	CG	8	1	4[C], 2[O], 2[N],
ARG	586	CZ	11	1	4[O], 4[C], 3[N],
GLU	596	CD	6	1	2[N], 2[O], 2[C],
GLU	596	CG	3	1	1[N], 1[C], 1[O],
GLU	596	OE1	7	1	2[N], 3[O], 2[C],
GLU	596	OE2	10	1	2[O], 5[C], 3[N],
GLU	597	OE1	4	1	1[N], 2[O], 1[C],
GLU	597	OE2	11	1	3[N], 5[C], 3[O],
GLU	597	CG	1	1	1[O],
GLU	597	CD	5	1	2[O], 2[C], 1[N],
LEU	600	CD2	3	1	2[C], 1[O],
LEU	600	CG	3	1	1[O], 2[C],
LEU	600	CD1	7	1	3[C], 2[O], 2[N],
LEU	622	CG	1	1	1[N],
PHE	623	CG	16	1	8[C], 2[O], 6[N],
PHE	623	CZ	18	1	5[N], 9[C], 4[O],
PHE	623	CD1	13	1	1[O], 7[C], 5[N],
PHE	623	CE2	17	1	4[O], 8[C], 5[N],
PHE	623	CE1	17	1	4[O], 8[C], 5[N],
PHE	623	CD2	16	1	6[N], 2[O], 8[C],
Total = 162


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