Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: DCT_A_4(4DLG) / Model_93(4DLG/A) = [5.4]	Download	1277.06	5.38	MPPFVLVDGSYFLFRAYHALPPLTTSTGLHTNAIRGAISAIQKLMRRMQPTHMAVIFDTPEPTFRHKLSPIYKGDRPTMPEELSQQIPYLHALIKAQGIPLYSLPGAEADDIIGTLAKRAVKEGHHVLISTGDKDMAQLVNDYVKLEDSFKDRVLGTDGVFEKFGVWPNQIIDYLTLMGDASDGIMGVPGVGAKTAAKLLTEYGTLDNIIANVDQLKGKLSQNIKDNLDNIKLDHQLASIVCDLPLELDWHELKLTDPNVDALRNLYTELEFRNQLQSLDHPNNPNSSSYKQQASQTIVQNEVKPAQTIETEDQASLTSQDDQLGTANYHTVLTQEAWDQLWQRMQNADHFAIDTETTSLDYRIAEMVGFSIAFDAKDAYYVPLAHNYENAPQQLDREQVLAQIKPVLENEAVKKIGHHLKYDAHIFANHGIELKGWYFDSMLASYVLNAAATRHGMDDVARVYLSHLTTTFEQIAGKGAKQKTFNQIEIEVAAHYAAEDAHVTYRLYEVLSNKLKAHPELENILYNIEMPVARILSGMEEDGIRLDHAFLDKLSVEFAKTMEDLENQAMEIAGETFNIASPKQVGEILFDKLGIKGGKKTATGQYSTSESVLEKIEHPLTEIILEHRGLAKLKSTYTDRLIEQSHNDTHRVHTSYHQALTATGRLSSSDPNLQNIPIRRQIGRQIRKAFIAPEGRVLLAADYSQIELRLMAHFSQDDALVHAFQHGQDVHRRTAAEVLGIAIEDVTNDQRRQAKAVNFGLLYGMSEFGLIRQLGFTREESQNYIKQYFQRYPGIYEYMQRTRQVASEQGFVETILGRRLYTPDIDARNVMVRKAAERAAINAPLQGSAADIIKLAMIEVDKILPKDQAKLLLQVHDELVFEVDSNIADELSKQIADVMQSVLEISVPLVVEVGQGNNWDDAH
Consensus [pKd Mean = 5.40]	-	1277 (s=0)	5 (s=0)	MPPFVLVDGSYFLFRAYHALPPLTTSTGLHTNAIRGAISAIQKLMRRMQPTHMAVIFDTPEPTFRHKLSPIYKGDRPTMPEELSQQIPYLHALIKAQGIPLYSLPGAEADDIIGTLAKRAVKEGHHVLISTGDKDMAQLVNDYVKLEDSFKDRVLGTDGVFEKFGVWPNQIIDYLTLMGDASDGIMGVPGVGAKTAAKLLTEYGTLDNIIANVDQLKGKLSQNIKDNLDNIKLDHQLASIVCDLPLELDWHELKLTDPNVDALRNLYTELEFRNQLQSLDHPNNPNSSSYKQQASQTIVQNEVKPAQTIETEDQASLTSQDDQLGTANYHTVLTQEAWDQLWQRMQNADHFAIDTETTSLDYRIAEMVGFSIAFDAKDAYYVPLAHNYENAPQQLDREQVLAQIKPVLENEAVKKIGHHLKYDAHIFANHGIELKGWYFDSMLASYVLNAAATRHGMDDVARVYLSHLTTTFEQIAGKGAKQKTFNQIEIEVAAHYAAEDAHVTYRLYEVLSNKLKAHPELENILYNIEMPVARILSGMEEDGIRLDHAFLDKLSVEFAKTMEDLENQAMEIAGETFNIASPKQVGEILFDKLGIKGGKKTATGQYSTSESVLEKIEHPLTEIILEHRGLAKLKSTYTDRLIEQSHNDTHRVHTSYHQALTATGRLSSSDPNLQNIPIRRQIGRQIRKAFIAPEGRVLLAADYSQIELRLMAHFSQDDALVHAFQHGQDVHRRTAAEVLGIAIEDVTNDQRRQAKAVNFGLLYGMSEFGLIRQLGFTREESQNYIKQYFQRYPGIYEYMQRTRQVASEQGFVETILGRRLYTPDIDARNVMVRKAAERAAINAPLQGSAADIIKLAMIEVDKILPKDQAKLLLQVHDELVFEVDSNIADELSKQIADVMQSVLEISVPLVVEVGQGNNWDDAH

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	665	CD	4	1	2[O], 2[C],
ARG	665	CZ	14	1	2[N], 9[C], 3[O],
ARG	665	CG	1	1	1[O],
ARG	665	NE	11	1	1[N], 7[C], 3[O],
ASP	702	CG	15	1	3[P], 10[O], 2[C],
ASP	702	OD2	15	1	3[P], 10[O], 2[C],
ASP	702	OD1	17	1	3[P], 3[C], 11[O],
TYR	703	CD2	2	1	2[O],
TYR	703	CG	4	1	1[C], 3[O],
TYR	703	CD1	1	1	1[O],
SER	704	OG	8	1	6[O], 2[P],
GLN	705	NE2	7	1	5[O], 2[P],
GLN	705	CG	11	1	8[O], 3[P],
GLN	705	CD	9	1	7[O], 2[P],
GLN	705	OE1	9	1	7[O], 2[P],
ILE	706	CG2	20	1	10[O], 6[C], 3[P], 1[N],
ILE	706	CD1	4	1	1[O], 3[C],
ILE	706	CG1	12	1	1[P], 5[C], 6[O],
GLU	707	CG	18	1	6[O], 8[C], 2[P], 2[N],
GLU	707	CD	19	1	9[C], 6[O], 2[N], 2[P],
GLU	707	OE1	16	1	2[N], 9[C], 5[O],
GLU	707	OE2	15	1	2[N], 9[C], 4[O],
LEU	708	CD2	3	1	1[O], 2[C],
LEU	708	CD1	7	1	5[O], 1[C], 1[P],
LEU	708	CG	7	1	4[O], 2[C], 1[P],
ARG	709	CZ	1	1	1[O],
ARG	709	NE	3	1	3[O],
ARG	709	CG	1	1	1[O],
ARG	709	CD	1	1	1[O],
LEU	710	CD1	2	1	2[C],
ASP	729	CG	4	1	3[O], 1[P],
ASP	729	OD1	6	1	4[O], 2[P],
ASP	729	OD2	4	1	1[P], 3[O],
HIS	731	CG	11	1	3[P], 8[O],
HIS	731	NE2	22	1	10[O], 8[C], 3[P], 1[N],
HIS	731	CE1	19	1	5[C], 10[O], 1[N], 3[P],
HIS	731	ND1	10	1	3[P], 7[O],
HIS	731	CD2	17	1	3[P], 10[O], 4[C],
ARG	732	NE	1	1	1[O],
ASN	748	OD1	1	1	1[O],
ARG	751	NE	7	1	2[P], 5[O],
ARG	751	CG	4	1	1[P], 3[O],
ARG	751	CD	5	1	4[O], 1[P],
ARG	751	CZ	12	1	9[O], 3[P],
ARG	752	CG	7	1	4[O], 1[C], 1[P], 1[N],
ARG	752	CZ	4	1	1[N], 2[C], 1[O],
ARG	752	CD	2	1	2[O],
ARG	752	NE	4	1	1[P], 1[N], 1[O], 1[C],
LYS	755	CG	24	1	3[P], 3[N], 10[O], 8[C],
LYS	755	NZ	22	1	6[C], 11[O], 2[N], 3[P],
LYS	755	CE	21	1	3[P], 2[N], 10[O], 6[C],
LYS	755	CD	26	1	3[N], 3[P], 9[C], 11[O],
ASN	758	ND2	1	1	1[O],
PHE	759	CE1	24	1	3[N], 3[P], 9[C], 9[O],
PHE	759	CG	22	1	8[O], 9[C], 2[P], 3[N],
PHE	759	CD1	22	1	8[O], 9[C], 2[P], 3[N],
PHE	759	CZ	27	1	12[O], 9[C], 3[P], 3[N],
PHE	759	CE2	27	1	12[O], 9[C], 3[P], 3[N],
PHE	759	CD2	23	1	2[P], 3[N], 9[O], 9[C],
LEU	762	CD2	2	1	1[C], 1[O],
TYR	763	CD1	1	1	1[O],
TYR	763	CG	3	1	1[O], 1[C], 1[N],
TYR	763	CZ	7	1	1[O], 4[C], 2[N],
TYR	763	CE1	3	1	1[O], 2[C],
TYR	763	CD2	7	1	2[N], 1[O], 4[C],
TYR	763	CE2	10	1	2[O], 6[C], 2[N],
ASN	842	OD1	2	1	1[O], 1[C],
ASN	842	ND2	6	1	1[O], 3[C], 2[N],
ASN	842	CG	2	1	1[O], 1[C],
GLN	846	CD	7	1	1[N], 2[O], 4[C],
GLN	846	CG	8	1	1[N], 2[O], 5[C],
GLN	846	OE1	3	1	2[O], 1[C],
GLN	846	NE2	10	1	2[N], 2[O], 6[C],
ILE	853	CD1	4	1	1[O], 3[C],
VAL	875	CG1	2	1	1[O], 1[C],
HIS	876	NE2	3	1	2[C], 1[O],
HIS	876	ND1	3	1	2[C], 1[O],
HIS	876	CD2	7	1	1[N], 2[O], 4[C],
HIS	876	CE1	1	1	1[O],
HIS	876	CG	7	1	4[C], 2[O], 1[N],
ASP	877	CG	21	1	1[N], 3[P], 6[C], 11[O],
ASP	877	OD1	22	1	7[C], 11[O], 1[N], 3[P],
ASP	877	OD2	21	1	11[O], 6[C], 3[P], 1[N],
GLU	878	OE1	4	1	1[P], 3[O],
GLU	878	CG	1	1	1[O],
GLU	878	CD	1	1	1[O],
VAL	910	CG1	1	1	1[O],
GLU	912	OE2	4	1	1[P], 3[O],
GLU	912	CG	4	1	1[P], 3[O],
GLU	912	CD	4	1	3[O], 1[P],
GLU	912	OE1	1	1	1[O],
Total = 91


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