Atome 2 Filter

Binding Site Prediction
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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_F_4(2XCR) / Model_80(2XCR/B) = [4.6]	Download	-	-	MSKKEININNYNDDAIQVLEGLDAVRKRPGMYIGSTDGAGLHHLVWEIVDNAVDEALSGFGDRIDVTINKDGSLTVQDHGRGMPTGMHAMGIPTVEVIFTILHAGGKFGQGGYKTSGGLHGVGSSVVNALSSWLEVEITRDGAVYKQRFENGGKPVTTLKKIGTALKSKTGTKVTFMPDATIFSTTDFKYNTISERLNESAFLLKNVTLSLTDKRTDEAIEFHYENGVQDFVSYLNEDKEILTPVLYFEGEDNGFQVEVALQYNDGFSDNILSFVNNVRTKDGGTHETGLKSAITKVMNDYARKTGLLKEKDKNLEGSDYREGLAAVLSILVPEEHLQFEGQTKDKLGSPLARPVVDGIVADKLTFFLMENGELASNLIRKAIKARDAREAARKARDESRNGKKNKKDKGLLSGKLTPAQSKNPAKNELYLVEGDSAGGSAKQGRDRKFQAILPLRGKVINTAKAKMADILKNEEINTMIYTIGAGVGADFSIEDANYDKIIIMTDADTDGAHIQTLLLTFFYRYMRPLVEAGHVYIALPPLYKMSKGKGKKEEVAYAWTDGELEELRKQFGKGATLQRYKGLGEMNADQLWETTMNPETRTLIRVTIEDLARAERRVNVLMGDKVEPRRKWIEDNVKFTLEEATVF
Consensus [pKd Mean = 4.60]	-	0 (s=0)	0 (s=0)	MSKKEININNYNDDAIQVLEGLDAVRKRPGMYIGSTDGAGLHHLVWEIVDNAVDEALSGFGDRIDVTINKDGSLTVQDHGRGMPTGMHAMGIPTVEVIFTILHAGGKFGQGGYKTSGGLHGVGSSVVNALSSWLEVEITRDGAVYKQRFENGGKPVTTLKKIGTALKSKTGTKVTFMPDATIFSTTDFKYNTISERLNESAFLLKNVTLSLTDKRTDEAIEFHYENGVQDFVSYLNEDKEILTPVLYFEGEDNGFQVEVALQYNDGFSDNILSFVNNVRTKDGGTHETGLKSAITKVMNDYARKTGLLKEKDKNLEGSDYREGLAAVLSILVPEEHLQFEGQTKDKLGSPLARPVVDGIVADKLTFFLMENGELASNLIRKAIKARDAREAARKARDESRNGKKNKKDKGLLSGKLTPAQSKNPAKNELYLVEGDSAGGSAKQGRDRKFQAILPLRGKVINTAKAKMADILKNEEINTMIYTIGAGVGADFSIEDANYDKIIIMTDADTDGAHIQTLLLTFFYRYMRPLVEAGHVYIALPPLYKMSKGKGKKEEVAYAWTDGELEELRKQFGKGATLQRYKGLGEMNADQLWETTMNPETRTLIRVTIEDLARAERRVNVLMGDKVEPRRKWIEDNVKFTLEEATVF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	456	NE	32	1	7[O], 9[N], 16[C],
ARG	456	CG	18	1	4[N], 9[C], 5[O],
ARG	456	CZ	35	1	19[C], 8[N], 8[O],
ARG	456	CD	21	1	4[O], 12[C], 5[N],
LYS	458	CE	21	1	5[N], 13[C], 3[O],
LYS	458	CD	24	1	5[O], 6[N], 13[C],
LYS	458	NZ	22	1	4[O], 13[C], 5[N],
LYS	458	CG	34	1	7[O], 18[C], 8[N], 1[P],
VAL	459	CG1	8	1	6[C], 2[O],
VAL	459	CG2	11	1	7[C], 4[O],
ILE	460	CG2	18	1	9[O], 7[C], 2[P],
ILE	460	CG1	25	1	2[P], 1[N], 12[C], 10[O],
ILE	460	CD1	21	1	9[O], 10[C], 2[P],
ASN	461	ND2	21	1	11[O], 2[P], 8[C],
ASN	461	CG	17	1	9[O], 6[C], 2[P],
ASN	461	OD1	14	1	5[C], 2[P], 7[O],
THR	462	CG2	1	1	1[O],
LYS	464	CG	15	1	5[C], 2[P], 8[O],
LYS	464	NZ	44	1	22[C], 3[P], 4[N], 15[O],
LYS	464	CE	30	1	13[C], 2[N], 3[P], 12[O],
LYS	464	CD	27	1	11[C], 1[N], 3[P], 12[O],
ASP	469	CG	1	1	1[O],
ASP	469	OD1	1	1	1[O],
ASN	473	OD1	16	1	7[C], 1[P], 8[O],
ASN	473	CG	14	1	6[O], 7[C], 1[P],
ASN	473	ND2	19	1	8[O], 9[C], 2[P],
GLU	474	OE2	6	1	2[O], 4[C],
GLU	474	CG	4	1	2[O], 2[C],
GLU	474	OE1	7	1	5[C], 2[O],
GLU	474	CD	7	1	2[O], 5[C],
GLU	475	OE1	17	1	6[O], 1[N], 1[P], 9[C],
GLU	475	CD	13	1	5[O], 7[C], 1[N],
GLU	475	OE2	12	1	1[N], 7[C], 4[O],
ILE	476	CG1	1	1	1[C],
ASP	510	OD1	1	1	1[N],
HIS	513	CG	16	1	7[C], 2[N], 1[P], 6[O],
HIS	513	NE2	26	1	8[O], 3[N], 1[P], 14[C],
HIS	513	CD2	22	1	1[P], 3[N], 11[C], 7[O],
HIS	513	ND1	19	1	9[C], 1[P], 2[N], 7[O],
HIS	513	CE1	27	1	8[O], 14[C], 3[N], 2[P],
THR	516	OG1	3	1	1[P], 2[O],
THR	516	CG2	1	1	1[O],
LEU	517	CD1	24	1	10[O], 1[N], 2[P], 11[C],
LEU	517	CD2	20	1	9[O], 8[C], 2[P], 1[N],
LEU	517	CG	17	1	8[O], 2[P], 7[C],
THR	520	OG1	1	1	1[O],
MET	622	CG	5	1	4[O], 1[P],
MET	622	CE	7	1	1[P], 2[C], 4[O],
MET	622	SD	7	1	4[O], 1[P], 2[C],
VAL	626	CG1	22	1	3[N], 2[P], 9[C], 8[O],
VAL	626	CG2	28	1	10[O], 13[C], 2[P], 3[N],
GLU	627	OE1	3	1	1[P], 2[O],
ARG	629	CZ	20	1	9[O], 2[P], 9[C],
ARG	629	NE	18	1	8[O], 2[P], 8[C],
ARG	629	CD	14	1	7[O], 5[C], 2[P],
ARG	629	CG	11	1	4[C], 1[P], 6[O],
ARG	630	CG	2	1	1[P], 1[O],
ARG	630	CD	5	1	3[O], 1[P], 1[C],
ARG	630	CZ	1	1	1[O],
ARG	630	NE	3	1	1[P], 2[O],
Total = 60


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