Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C2_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 C2_S1
Complex: NACID_E_3(2IS1) / Model_23(2IS1/B) = [7.3]	Download	-	-	MLLMSSKAELLNGMNPRQKEAVLHTDGPLLLMAGAGSGKTRVLTHRIAYLIEEKEVNPWNILAITFTNKAAKEMKERVNAILASGGEDVWVSTFHSMCVRILRRDVDFIGYNRNFTIIDSSEQLTLMKRILKELNIDPKKYDPRSILGTISQAKNSLQTPQDFAKMQGSYYEEIAAKCYAAYQKEFQYNQCMDFDDLIMNTIRLFEEHPDSLTYYQNKFHYIHVDEYQDTNHAQYTLVNLLAGRFRNLCVVGDADQSIYGWRGADMQNILDFEKDYPDAAVILLEQNYRSTKNILSAANQVIENNSNRKPKNLWTENKEGNKITYYRADNERDETRFIVDRMQEEIRSNHRNYGDFAILYRTNAQSRVMEETLLKANIPYKMVGGHKFYDRKEIKDILAYLNVLVNPQDSISFERIVNSPKRGIGPGSIEKLRSFASLHEWPLLEAAQNVDLANIGGKAGQQLGAFGEMIQEVTQMIPYLTVTELTKEVLDRSGYLEDLKIQNTLEAQARIENLEEFLTVTQEFDKQFEQQNEEDADAPEEKLTVFLNDLALVSDIDNLEEDASQVTLMTLHAAKGLEFPVVFLIGLEEGVFPLSRALMEESELEEERRLAYVGITRAEEALYLTNAFSRTLYGRTQYNRPSRFVEEIDQELLEIEGMRPTPKKTPVFAKKTAYSYKQPETAVVPSKSATGGENNSWKPGDKVKHKKWGLGTVVRVSGTSKDLELDVAFPSQGVKRLLAAFAPIEKA
Consensus [pKd Mean = 7.30]	-	0 (s=0)	0 (s=0)	MLLMSSKAELLNGMNPRQKEAVLHTDGPLLLMAGAGSGKTRVLTHRIAYLIEEKEVNPWNILAITFTNKAAKEMKERVNAILASGGEDVWVSTFHSMCVRILRRDVDFIGYNRNFTIIDSSEQLTLMKRILKELNIDPKKYDPRSILGTISQAKNSLQTPQDFAKMQGSYYEEIAAKCYAAYQKEFQYNQCMDFDDLIMNTIRLFEEHPDSLTYYQNKFHYIHVDEYQDTNHAQYTLVNLLAGRFRNLCVVGDADQSIYGWRGADMQNILDFEKDYPDAAVILLEQNYRSTKNILSAANQVIENNSNRKPKNLWTENKEGNKITYYRADNERDETRFIVDRMQEEIRSNHRNYGDFAILYRTNAQSRVMEETLLKANIPYKMVGGHKFYDRKEIKDILAYLNVLVNPQDSISFERIVNSPKRGIGPGSIEKLRSFASLHEWPLLEAAQNVDLANIGGKAGQQLGAFGEMIQEVTQMIPYLTVTELTKEVLDRSGYLEDLKIQNTLEAQARIENLEEFLTVTQEFDKQFEQQNEEDADAPEEKLTVFLNDLALVSDIDNLEEDASQVTLMTLHAAKGLEFPVVFLIGLEEGVFPLSRALMEESELEEERRLAYVGITRAEEALYLTNAFSRTLYGRTQYNRPSRFVEEIDQELLEIEGMRPTPKKTPVFAKKTAYSYKQPETAVVPSKSATGGENNSWKPGDKVKHKKWGLGTVVRVSGTSKDLELDVAFPSQGVKRLLAAFAPIEKA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	66	CD1	1	1	1[O],
PHE	66	CG	9	1	1[N], 4[C], 4[O],
PHE	66	CE2	2	1	1[O], 1[C],
PHE	66	CZ	1	1	1[O],
PHE	66	CD2	8	1	4[C], 2[N], 2[O],
PHE	66	CE1	1	1	1[O],
THR	67	CG2	19	1	1[P], 8[O], 9[C], 1[N],
THR	67	OG1	13	1	7[C], 5[O], 1[P],
ASN	68	CG	15	1	1[P], 6[O], 8[C],
ASN	68	OD1	13	1	6[C], 6[O], 1[P],
ASN	68	ND2	18	1	10[C], 1[N], 6[O], 1[P],
LYS	69	CD	1	1	1[O],
LYS	69	CG	1	1	1[O],
LYS	72	CE	1	1	1[O],
LYS	72	CD	1	1	1[O],
LYS	72	NZ	1	1	1[O],
THR	93	CG2	14	1	1[P], 6[O], 7[C],
THR	93	OG1	12	1	1[P], 5[O], 1[N], 5[C],
PHE	94	CD1	1	1	1[O],
HIS	95	ND1	18	1	5[O], 10[C], 3[N],
HIS	95	NE2	26	1	15[C], 4[N], 7[O],
HIS	95	CG	21	1	5[O], 12[C], 4[N],
HIS	95	CD2	27	1	4[N], 15[C], 1[P], 7[O],
HIS	95	CE1	23	1	4[N], 12[C], 7[O],
SER	96	OG	2	1	1[O], 1[C],
VAL	99	CG2	2	1	1[C], 1[O],
ILE	117	CG2	5	1	2[O], 3[C],
ILE	117	CD1	2	1	1[C], 1[O],
ASP	119	CG	1	1	1[C],
SER	120	OG	20	1	5[O], 11[C], 4[N],
GLN	123	CD	1	1	1[O],
GLN	123	OE1	5	1	2[O], 1[N], 2[C],
LYS	139	NZ	15	1	7[C], 1[P], 7[O],
LYS	139	CG	4	1	1[P], 3[O],
LYS	139	CD	7	1	1[C], 1[P], 5[O],
LYS	139	CE	9	1	3[C], 1[P], 5[O],
ASP	142	OD2	3	1	2[O], 1[P],
ASP	142	CG	1	1	1[O],
ARG	144	CD	6	1	1[O], 1[N], 4[C],
ARG	144	CZ	13	1	8[C], 1[N], 4[O],
ARG	144	NE	8	1	3[O], 1[N], 4[C],
ARG	144	CG	3	1	1[O], 1[N], 1[C],
LEU	147	CD2	4	1	2[O], 1[C], 1[N],
SER	151	OG	3	1	1[N], 2[O],
ASN	155	OD1	3	1	1[N], 2[O],
ASN	155	ND2	4	1	2[O], 1[C], 1[N],
ASN	155	CG	1	1	1[O],
PHE	194	CG	25	1	4[N], 15[C], 6[O],
PHE	194	CD1	18	1	5[O], 11[C], 2[N],
PHE	194	CD2	24	1	5[O], 4[N], 15[C],
PHE	194	CE2	26	1	6[O], 16[C], 4[N],
PHE	194	CZ	18	1	2[N], 11[C], 5[O],
PHE	194	CE1	18	1	5[O], 2[N], 11[C],
ASP	195	OD2	4	1	1[C], 1[N], 2[O],
ASP	195	CG	5	1	2[O], 1[C], 2[N],
ASP	195	OD1	12	1	3[N], 5[C], 4[O],
LEU	197	CD2	1	1	1[O],
LEU	197	CG	2	1	2[O],
LEU	197	CD1	9	1	3[O], 1[N], 5[C],
ILE	198	CD1	4	1	3[O], 1[C],
ILE	198	CG1	1	1	1[O],
ASN	231	ND2	2	1	1[N], 1[O],
GLN	234	NE2	5	1	3[O], 1[N], 1[C],
GLN	234	OE1	1	1	1[O],
GLN	234	CD	1	1	1[O],
ILE	258	CG1	1	1	1[O],
ILE	258	CD1	2	1	1[C], 1[O],
TYR	259	CD1	35	1	11[O], 1[P], 5[N], 18[C],
TYR	259	CG	15	1	2[N], 7[C], 6[O],
TYR	259	CE2	13	1	2[N], 6[C], 5[O],
TYR	259	CE1	40	1	14[O], 2[P], 5[N], 19[C],
TYR	259	CZ	26	1	13[C], 2[N], 9[O], 2[P],
TYR	259	CD2	9	1	3[O], 4[C], 2[N],
TRP	261	CD2	32	1	7[O], 21[C], 4[N],
TRP	261	CD1	22	1	13[C], 3[N], 6[O],
TRP	261	CE2	38	1	1[P], 8[O], 24[C], 5[N],
TRP	261	CE3	37	1	8[O], 4[N], 25[C],
TRP	261	CZ2	41	1	24[C], 4[N], 12[O], 1[P],
TRP	261	NE1	29	1	7[O], 17[C], 5[N],
TRP	261	CZ3	45	1	11[O], 1[P], 5[N], 28[C],
TRP	261	CG	22	1	6[O], 4[N], 12[C],
ARG	262	CZ	35	1	18[C], 5[N], 11[O], 1[P],
ARG	262	NE	31	1	5[N], 16[C], 1[P], 9[O],
ARG	262	CG	13	1	4[O], 7[C], 2[N],
ARG	262	CD	15	1	6[O], 7[C], 2[N],
TYR	360	CE1	7	1	5[O], 2[P],
TYR	360	CG	1	1	1[O],
TYR	360	CZ	1	1	1[O],
TYR	360	CD1	6	1	5[O], 1[P],
ARG	361	CZ	31	1	1[P], 9[O], 17[C], 4[N],
ARG	361	CD	15	1	5[O], 1[P], 2[N], 7[C],
ARG	361	NE	21	1	10[C], 4[N], 6[O], 1[P],
ARG	361	CG	21	1	1[P], 9[O], 9[C], 2[N],
THR	362	CG2	16	1	7[C], 1[N], 7[O], 1[P],
THR	362	OG1	6	1	4[O], 1[P], 1[C],
ASN	363	CG	22	1	2[P], 10[O], 10[C],
ASN	363	ND2	32	1	2[N], 17[C], 2[P], 11[O],
ASN	363	OD1	17	1	6[C], 2[P], 9[O],
GLN	365	CD	1	1	1[O],
GLN	365	CG	2	1	2[O],
GLN	365	OE1	1	1	1[O],
SER	366	OG	1	1	1[O],
VAL	383	CG1	4	1	3[O], 1[P],
LYS	387	NZ	25	1	1[N], 13[C], 2[P], 9[O],
LYS	387	CE	20	1	9[C], 9[O], 2[P],
LYS	387	CG	7	1	1[P], 4[O], 2[C],
LYS	387	CD	16	1	7[O], 2[P], 7[C],
ASP	390	CG	2	1	2[C],
ASP	390	OD1	3	1	3[C],
ASP	390	OD2	4	1	2[O], 2[C],
ASN	418	CG	7	1	3[O], 4[C],
ASN	418	ND2	6	1	3[C], 3[O],
ASN	418	OD1	12	1	5[O], 1[P], 6[C],
LYS	421	CG	15	1	1[P], 6[O], 7[C], 1[N],
LYS	421	CE	22	1	11[C], 3[N], 7[O], 1[P],
LYS	421	NZ	28	1	14[C], 6[N], 7[O], 1[P],
LYS	421	CD	20	1	9[C], 3[N], 7[O], 1[P],
ILE	424	CG2	1	1	1[O],
PRO	426	CG	11	1	2[O], 7[C], 2[N],
PRO	426	CD	12	1	2[O], 2[N], 8[C],
ILE	429	CD1	2	1	1[C], 1[O],
ASP	498	OD2	1	1	1[O],
ASP	498	CG	1	1	1[O],
ASP	498	OD1	1	1	1[O],
ASN	503	ND2	1	1	1[O],
LEU	552	CD1	7	1	2[O], 5[C],
LEU	552	CD2	14	1	4[O], 2[N], 8[C],
LEU	552	CG	10	1	3[O], 6[C], 1[N],
VAL	553	CG1	5	1	1[P], 3[O], 1[C],
SER	554	OG	7	1	4[C], 2[O], 1[P],
MET	569	CG	1	1	1[O],
MET	569	SD	1	1	1[O],
THR	570	CG2	22	1	9[C], 11[O], 2[P],
THR	570	OG1	23	1	2[P], 10[O], 1[N], 10[C],
LEU	571	CD1	2	1	2[O],
LEU	571	CG	4	1	4[O],
HIS	572	NE2	28	1	14[C], 2[N], 11[O], 1[P],
HIS	572	CG	26	1	1[P], 9[O], 14[C], 2[N],
HIS	572	CE1	29	1	11[O], 2[P], 14[C], 2[N],
HIS	572	ND1	26	1	2[P], 9[O], 2[N], 13[C],
HIS	572	CD2	25	1	1[P], 8[O], 14[C], 2[N],
LEU	594	CD2	18	1	5[O], 1[P], 2[N], 10[C],
LEU	594	CD1	13	1	4[O], 2[N], 7[C],
LEU	594	CG	14	1	2[N], 8[C], 4[O],
ARG	596	CZ	11	1	3[N], 4[C], 4[O],
ARG	596	NE	12	1	3[N], 5[C], 4[O],
ARG	596	CG	8	1	2[N], 4[C], 2[O],
ARG	596	CD	7	1	3[C], 2[N], 2[O],
GLU	606	CD	6	1	2[O], 2[C], 2[N],
GLU	606	CG	3	1	1[O], 1[N], 1[C],
GLU	606	OE1	7	1	3[O], 2[N], 2[C],
GLU	606	OE2	10	1	3[N], 5[C], 2[O],
GLU	607	CG	1	1	1[O],
GLU	607	OE1	4	1	1[C], 1[N], 2[O],
GLU	607	CD	5	1	2[O], 1[N], 2[C],
GLU	607	OE2	11	1	3[O], 5[C], 3[N],
LEU	610	CG	3	1	1[O], 2[C],
LEU	610	CD1	7	1	2[O], 3[C], 2[N],
LEU	610	CD2	3	1	1[O], 2[C],
LEU	632	CG	1	1	1[N],
TYR	633	CE1	16	1	1[O], 7[N], 8[C],
TYR	633	CD2	18	1	6[N], 9[C], 3[O],
TYR	633	CG	18	1	7[N], 9[C], 2[O],
TYR	633	CD1	17	1	2[O], 8[C], 7[N],
TYR	633	CZ	21	1	2[O], 7[N], 12[C],
TYR	633	CE2	21	1	3[O], 11[C], 7[N],
Total = 166


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