Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: GP9_A_4(2W5R) / Model_46(2W5R/A) = [3.5]	Download	487.51	14.35	MTQLKKLCQNRLAIVLTAVFFFWLKTIIAYYADFSLGVEGTIQYFILWINPIATTLLFFGLSLYIKKPKPALAILLIIDILNTLLLYLNIIFYREFTDFITVKSVLGFSKVSQGLSGSSFSLMKPHDVIYWLDIAVFIGLLVWLKVKKIPIKSNPVGKPMAIAVTCLSGLIFSGNLALSEANRPQLLQRTFDRSYIVKYLGIDAYTIYDGIKTGMTSSVRAHASSNGIDEVLDYTKKHYAEPNPETFGIAKGKNVIVLHLESFQQFLINMKVDGQEVTPFLNSIFQNQATISFDNFFHEVGQGKTSDAENMLETGTFGLPQGSLFTELGSDNVFQAAPAILGQKQGYTSAVFHGNVASFWNRDHVYKNLGYDNFFDRSYFDESDETLGYGILDKDLFRESAQYLEHLQQPFYTKFLSVTNHTPYYTDDKNFDFPSLNTGNSTVDNYVRTAHYLDQSLEQFFTYLKKSGIYQNSIFVIYGDHFGISNTDNKDLASALGKDPDTWDEFDNAQMQRVPLMIHMPGYTKGTVNHEYGGEIDVLPTLLHLLGIDDKDYLHFGTDLLSSQHDQVVAFRNGNFVTPKYTVLGGKAYNNQTGEIIDTKAAGIDEEISKDQEKVKTALSLSDKLNQENLLRFYVPNGFETIDPKKYDYKNEAERNEAIEKQKGEHSTSVFSKNGNKTTTNLYPVTRTDVEQQKNNQ
Consensus [pKd Mean = 3.50]	-	487 (s=0)	14 (s=0)	MTQLKKLCQNRLAIVLTAVFFFWLKTIIAYYADFSLGVEGTIQYFILWINPIATTLLFFGLSLYIKKPKPALAILLIIDILNTLLLYLNIIFYREFTDFITVKSVLGFSKVSQGLSGSSFSLMKPHDVIYWLDIAVFIGLLVWLKVKKIPIKSNPVGKPMAIAVTCLSGLIFSGNLALSEANRPQLLQRTFDRSYIVKYLGIDAYTIYDGIKTGMTSSVRAHASSNGIDEVLDYTKKHYAEPNPETFGIAKGKNVIVLHLESFQQFLINMKVDGQEVTPFLNSIFQNQATISFDNFFHEVGQGKTSDAENMLETGTFGLPQGSLFTELGSDNVFQAAPAILGQKQGYTSAVFHGNVASFWNRDHVYKNLGYDNFFDRSYFDESDETLGYGILDKDLFRESAQYLEHLQQPFYTKFLSVTNHTPYYTDDKNFDFPSLNTGNSTVDNYVRTAHYLDQSLEQFFTYLKKSGIYQNSIFVIYGDHFGISNTDNKDLASALGKDPDTWDEFDNAQMQRVPLMIHMPGYTKGTVNHEYGGEIDVLPTLLHLLGIDDKDYLHFGTDLLSSQHDQVVAFRNGNFVTPKYTVLGGKAYNNQTGEIIDTKAAGIDEEISKDQEKVKTALSLSDKLNQENLLRFYVPNGFETIDPKKYDYKNEAERNEAIEKQKGEHSTSVFSKNGNKTTTNLYPVTRTDVEQQKNNQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	259	NE2	8	1	1[P], 4[O], 3[C],
HIS	259	ND1	5	1	1[P], 4[O],
HIS	259	CG	1	1	1[O],
HIS	259	CE1	7	1	1[P], 2[C], 4[O],
HIS	259	CD2	4	1	1[C], 3[O],
GLU	261	CD	10	1	3[C], 6[O], 1[P],
GLU	261	OE2	9	1	1[P], 5[O], 3[C],
GLU	261	CG	9	1	1[P], 5[O], 3[C],
GLU	261	OE1	10	1	1[P], 6[O], 3[C],
SER	262	OG	6	1	1[P], 4[O], 1[C],
LYS	304	CG	6	1	1[P], 4[O], 1[C],
LYS	304	NZ	4	1	1[P], 3[O],
LYS	304	CE	4	1	1[P], 3[O],
LYS	304	CD	5	1	4[O], 1[P],
THR	305	OG1	10	1	1[P], 6[O], 3[C],
THR	305	CG2	10	1	1[P], 3[C], 6[O],
SER	306	OG	5	1	1[P], 4[O],
GLU	309	OE1	1	1	1[O],
GLU	309	OE2	8	1	4[O], 3[C], 1[P],
GLU	309	CG	2	1	2[O],
GLU	309	CD	3	1	1[C], 2[O],
HIS	353	CD2	6	1	3[O], 3[C],
HIS	353	CE1	8	1	1[P], 3[C], 4[O],
HIS	353	CG	6	1	3[C], 3[O],
HIS	353	ND1	6	1	3[C], 3[O],
HIS	353	NE2	8	1	1[P], 3[C], 4[O],
ASN	355	CG	6	1	3[C], 3[O],
ASN	355	OD1	6	1	3[C], 3[O],
ASN	355	ND2	6	1	3[O], 3[C],
VAL	356	CG1	1	1	1[O],
PHE	359	CZ	9	1	5[O], 3[C], 1[P],
PHE	359	CD2	10	1	3[C], 6[O], 1[P],
PHE	359	CE2	10	1	3[C], 6[O], 1[P],
PHE	359	CE1	9	1	5[O], 3[C], 1[P],
PHE	359	CD1	5	1	3[C], 2[O],
PHE	359	CG	9	1	5[O], 3[C], 1[P],
TRP	360	CE3	6	1	1[P], 2[C], 3[O],
TRP	360	NE1	10	1	1[P], 3[C], 6[O],
TRP	360	CE2	10	1	3[C], 6[O], 1[P],
TRP	360	CG	10	1	3[C], 6[O], 1[P],
TRP	360	CZ3	3	1	2[O], 1[P],
TRP	360	CD1	10	1	6[O], 3[C], 1[P],
TRP	360	CD2	10	1	3[C], 6[O], 1[P],
TRP	360	CZ2	9	1	3[C], 5[O], 1[P],
ARG	362	CZ	10	1	3[C], 6[O], 1[P],
ARG	362	CD	5	1	3[C], 2[O],
ARG	362	NE	8	1	1[P], 4[O], 3[C],
ARG	362	CG	4	1	2[O], 2[C],
PHE	374	CZ	1	1	1[O],
TYR	389	CZ	10	1	3[C], 6[O], 1[P],
TYR	389	CD1	9	1	1[P], 5[O], 3[C],
TYR	389	CG	9	1	5[O], 3[C], 1[P],
TYR	389	CD2	8	1	1[P], 4[O], 3[C],
TYR	389	CE1	10	1	1[P], 6[O], 3[C],
TYR	389	CE2	10	1	1[P], 6[O], 3[C],
LEU	416	CG	2	1	2[O],
LEU	416	CD2	1	1	1[O],
LEU	416	CD1	4	1	2[C], 2[O],
VAL	418	CG1	6	1	3[C], 3[O],
VAL	418	CG2	6	1	3[O], 3[C],
HIS	421	NE2	10	1	1[P], 6[O], 3[C],
HIS	421	CD2	10	1	3[C], 6[O], 1[P],
HIS	421	CE1	10	1	6[O], 3[C], 1[P],
HIS	421	CG	10	1	1[P], 3[C], 6[O],
HIS	421	ND1	9	1	1[P], 3[C], 5[O],
THR	422	OG1	2	1	2[O],
ASP	480	OD1	5	1	4[O], 1[P],
ASP	480	CG	7	1	1[C], 5[O], 1[P],
ASP	480	OD2	8	1	1[P], 2[C], 5[O],
HIS	481	CG	5	1	4[O], 1[P],
HIS	481	CD2	6	1	1[P], 4[O], 1[C],
HIS	481	ND1	5	1	1[P], 4[O],
HIS	481	CE1	6	1	1[C], 4[O], 1[P],
HIS	481	NE2	8	1	5[O], 2[C], 1[P],
Total = 74


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