Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: PLP_D_4(1ECX) / Model_21(1ECX/B) = [3.9]	Download	719.56	10.13	MKISPALESTLDNRYNRKEFQKRGFLMIYFDNSATTPIFPQSLDAYVKTSQRIIGNPSSLHDLGNQANRLLQQARKQIADLIHVEPEEIYFTSGGTEGDNWVLKGTMIEKREYGNHMIISGVEHPAVSETAEQLKELGIEVSIAPVDKRGFVRVDELKELIRKETVLVSVMAVNNEVGSIQPIQEISDLLDDFPKIHFHVDAVQAIGKVPFSQWLTERVDFATFSAHKFHGPRGTGFIYWKKGRRLAPLLTGGGQERNQRSGTENVPGIVAMVKALRLSLEIKEQKPEQTQRLKVALINALKTYEKVTIFSEGTDYAPHILCFALKGIRGEVLVHALEEKQIFVSTTSACSSRKHMASSTLHAMHVPNDLATSAVRISLDENNSLAEVEQFMIIFKQLYKKFSAIN
Complex: CYS_F_6(1ECX) / Model_21(1ECX/B) = [3.6]	Download	793.16	25.73	MKISPALESTLDNRYNRKEFQKRGFLMIYFDNSATTPIFPQSLDAYVKTSQRIIGNPSSLHDLGNQANRLLQQARKQIADLIHVEPEEIYFTSGGTEGDNWVLKGTMIEKREYGNHMIISGVEHPAVSETAEQLKELGIEVSIAPVDKRGFVRVDELKELIRKETVLVSVMAVNNEVGSIQPIQEISDLLDDFPKIHFHVDAVQAIGKVPFSQWLTERVDFATFSAHKFHGPRGTGFIYWKKGRRLAPLLTGGGQERNQRSGTENVPGIVAMVKALRLSLEIKEQKPEQTQRLKVALINALKTYEKVTIFSEGTDYAPHILCFALKGIRGEVLVHALEEKQIFVSTTSACSSRKHMASSTLHAMHVPNDLATSAVRISLDENNSLAEVEQFMIIFKQLYKKFSAIN
Consensus [pKd Mean = 3.75]	-	756 (s=36)	17 (s=7)	MKISPALESTLDNRYNRKEFQKRGFLMIYFDNSATTPIFPQSLDAYVKTSQRIIGNPSSLHDLGNQANRLLQQARKQIADLIHVEPEEIYFTSGGTEGDNWVLKGTMIEKREYGNHMIISGVEHPAVSETAEQLKELGIEVSIAPVDKRGFVRVDELKELIRKETVLVSVMAVNNEVGSIQPIQEISDLLDDFPKIHFHVDAVQAIGKVPFSQWLTERVDFATFSAHKFHGPRGTGFIYWKKGRRLAPLLTGGGQERNQRSGTENVPGIVAMVKALRLSLEIKEQKPEQTQRLKVALINALKTYEKVTIFSEGTDYAPHILCFALKGIRGEVLVHALEEKQIFVSTTSACSSRKHMASSTLHAMHVPNDLATSAVRISLDENNSLAEVEQFMIIFKQLYKKFSAIN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	31	OD2	4	2	3[C], 1[O],
ASP	31	CG	4	2	1[O], 3[C],
ASP	31	OD1	4	2	1[O], 3[C],
SER	33	OG	5	2	2[C], 1[N], 2[O],
THR	35	OG1	1	2	1[O],
THR	92	OG1	1	2	1[O],
SER	93	OG	1	2	1[O],
THR	96	OG1	14	2	1[P], 1[S], 1[N], 7[C], 4[O],
THR	96	CG2	8	2	4[O], 1[P], 3[C],
ASP	99	OD1	7	2	4[C], 1[N], 2[O],
ASP	99	CG	10	2	2[O], 6[C], 1[N], 1[P],
ASP	99	OD2	11	2	1[P], 1[N], 7[C], 2[O],
GLU	123	OE2	3	2	1[N], 2[C],
GLU	123	OE1	1	2	1[C],
GLU	123	CD	1	2	1[C],
HIS	124	NE2	21	2	6[O], 11[C], 2[N], 1[P], 1[S],
HIS	124	CE1	21	2	6[O], 11[C], 2[N], 1[P], 1[S],
HIS	124	CD2	21	2	1[P], 2[N], 1[S], 11[C], 6[O],
HIS	124	ND1	21	2	6[O], 11[C], 2[N], 1[P], 1[S],
HIS	124	CG	20	2	5[O], 11[C], 2[N], 1[P], 1[S],
PRO	125	CD	15	2	11[C], 1[S], 2[N], 1[O],
PRO	125	CG	5	2	1[S], 1[N], 3[C],
VAL	127	CG2	5	2	4[C], 1[N],
MET	171	CE	9	2	1[O], 2[N], 6[C],
MET	171	CG	3	2	2[C], 1[N],
MET	171	SD	5	2	1[O], 3[C], 1[N],
VAL	173	CG1	4	2	1[O], 3[C],
VAL	173	CG2	1	2	1[C],
ASN	174	OD1	3	2	1[O], 2[C],
ASN	174	CG	2	2	1[C], 1[O],
ASN	174	ND2	2	2	1[C], 1[O],
ASN	175	ND2	15	2	1[S], 2[N], 10[C], 2[O],
ASN	175	CG	16	2	11[C], 2[N], 1[S], 2[O],
ASN	175	OD1	16	2	11[C], 2[N], 1[S], 2[O],
GLU	176	CG	6	2	2[O], 1[N], 3[C],
GLU	176	CD	5	2	1[N], 3[C], 1[O],
GLU	176	OE1	1	2	1[O],
GLU	176	OE2	5	2	1[N], 3[C], 1[O],
ASP	201	OD2	11	2	2[O], 1[N], 8[C],
ASP	201	OD1	11	2	1[N], 8[C], 2[O],
ASP	201	CG	11	2	8[C], 1[N], 2[O],
VAL	203	CG1	18	2	6[O], 1[P], 2[N], 9[C],
VAL	203	CG2	15	2	1[P], 1[N], 8[C], 5[O],
GLN	204	NE2	17	2	3[O], 1[S], 2[N], 11[C],
GLN	204	OE1	11	2	7[C], 2[N], 2[O],
GLN	204	CD	13	2	2[O], 2[N], 9[C],
GLN	204	CG	13	2	2[N], 9[C], 2[O],
LYS	208	NZ	1	2	1[O],
THR	223	OG1	2	2	1[N], 1[C],
THR	223	CG2	10	2	1[P], 1[N], 5[C], 3[O],
SER	225	OG	14	2	1[P], 1[N], 7[C], 5[O],
HIS	227	NE2	14	2	5[O], 7[C], 1[S], 1[P],
HIS	227	CE1	16	2	1[P], 1[N], 1[S], 8[C], 5[O],
HIS	227	CD2	9	2	4[O], 1[P], 4[C],
HIS	227	ND1	8	2	4[O], 1[P], 3[C],
HIS	227	CG	7	2	4[O], 1[P], 2[C],
LYS	228	NZ	21	2	11[C], 1[S], 1[P], 2[N], 6[O],
LYS	228	CG	18	2	10[C], 2[N], 1[P], 5[O],
LYS	228	CD	21	2	6[O], 1[P], 1[S], 2[N], 11[C],
LYS	228	CE	21	2	6[O], 1[P], 2[N], 1[S], 11[C],
ARG	233	CD	1	2	1[O],
ARG	233	CG	1	2	1[O],
ILE	320	CD1	1	2	1[O],
SER	345	OG	4	2	1[O], 3[C],
ARG	376	CZ	7	2	2[O], 3[C], 1[N], 1[S],
ARG	376	NE	5	2	1[N], 3[C], 1[O],
ARG	376	CD	4	2	2[C], 1[N], 1[O],
ARG	376	CG	2	2	1[O], 1[C],
SER	378	OG	2	2	1[C], 1[O],
Total = 69


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