Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: 2GN_A_2(3ZM6) / Model_2(3ZM6/A) = [11.2]	Download	1312.26	17.00	MRTRRLGQTLFSQPFLGEISMNLTIQEIAQAVGSECSALTKITNVEFDSRKITEGSLFVPLAGTRDGHEFIQQAITNGASASFWSLPVEQAPKNFPVIPVADPLKAMQQLATYYLEKVGAEVVAITGSNGKTTTKDLTASVLSEKYKTYKTQGNYNNNIGLPYTILHMPQDTEKIVLEMGMDHANEITELSLMAQPKAAAITMIGEAHIENLGSREGIAKAKMEITDGLVSDGLLVVPADEPLLTPLTATLVQTVTTFGIGNGDVHAEVTAKGKAQTDFVVEGETFTIPLPGSYNVTNALIAYTIGRFFGLSIPEIRQGLAHVSITQNRTEWLTAGNGAAILSDVYNANPTAMGLVLDTFKNLPTKGRRIAVLADMLELGKESLNMHAQMSEHIDPEKFAMIFLYGEQMHALKEELNQKYPQLPVFYLEKEKNKLIDAIKQNLEATDSIMLKGSNSMGLFEVVEQLQQMK
Complex: IGM_A_2(3ZM5) / Model_1(3ZM5/A) = [9.5]	Download	1201.59	17.09	MRTRRLGQTLFSQPFLGEISMNLTIQEIAQAVGSECSALTKITNVEFDSRKITEGSLFVPLAGTRDGHEFIQQAITNGASASFWSLPVEQAPKNFPVIPVADPLKAMQQLATYYLEKVGAEVVAITGSNGKTTTKDLTASVLSEKYKTYKTQGNYNNNIGLPYTILHMPQDTEKIVLEMGMDHANEITELSLMAQPKAAAITMIGEAHIENLGSREGIAKAKMEITDGLVSDGLLVVPADEPLLTPLTATLVQTVTTFGIGNGDVHAEVTAKGKAQTDFVVEGETFTIPLPGSYNVTNALIAYTIGRFFGLSIPEIRQGLAHVSITQNRTEWLTAGNGAAILSDVYNANPTAMGLVLDTFKNLPTKGRRIAVLADMLELGKESLNMHAQMSEHIDPEKFAMIFLYGEQMHALKEELNQKYPQLPVFYLEKEKNKLIDAIKQNLEATDSIMLKGSNSMGLFEVVEQLQQMK
Complex: 1LG_A_2(2AM1) / Model_30(2AM1/A) = [8.0]	Download	1066.60	19.37	MRTRRLGQTLFSQPFLGEISMNLTIQEIAQAVGSECSALTKITNVEFDSRKITEGSLFVPLAGTRDGHEFIQQAITNGASASFWSLPVEQAPKNFPVIPVADPLKAMQQLATYYLEKVGAEVVAITGSNGKTTTKDLTASVLSEKYKTYKTQGNYNNNIGLPYTILHMPQDTEKIVLEMGMDHANEITELSLMAQPKAAAITMIGEAHIENLGSREGIAKAKMEITDGLVSDGLLVVPADEPLLTPLTATLVQTVTTFGIGNGDVHAEVTAKGKAQTDFVVEGETFTIPLPGSYNVTNALIAYTIGRFFGLSIPEIRQGLAHVSITQNRTEWLTAGNGAAILSDVYNANPTAMGLVLDTFKNLPTKGRRIAVLADMLELGKESLNMHAQMSEHIDPEKFAMIFLYGEQMHALKEELNQKYPQLPVFYLEKEKNKLIDAIKQNLEATDSIMLKGSNSMGLFEVVEQLQQMK
Complex: 2LG_A_2(2AM2) / Model_4(2AM2/A) = [7.2]	Download	1142.00	18.52	MRTRRLGQTLFSQPFLGEISMNLTIQEIAQAVGSECSALTKITNVEFDSRKITEGSLFVPLAGTRDGHEFIQQAITNGASASFWSLPVEQAPKNFPVIPVADPLKAMQQLATYYLEKVGAEVVAITGSNGKTTTKDLTASVLSEKYKTYKTQGNYNNNIGLPYTILHMPQDTEKIVLEMGMDHANEITELSLMAQPKAAAITMIGEAHIENLGSREGIAKAKMEITDGLVSDGLLVVPADEPLLTPLTATLVQTVTTFGIGNGDVHAEVTAKGKAQTDFVVEGETFTIPLPGSYNVTNALIAYTIGRFFGLSIPEIRQGLAHVSITQNRTEWLTAGNGAAILSDVYNANPTAMGLVLDTFKNLPTKGRRIAVLADMLELGKESLNMHAQMSEHIDPEKFAMIFLYGEQMHALKEELNQKYPQLPVFYLEKEKNKLIDAIKQNLEATDSIMLKGSNSMGLFEVVEQLQQMK
Consensus [pKd Mean = 8.97]	-	1180 (s=89)	17 (s=1)	MRTRRLGQTLFSQPFLGEISMNLTIQEIAQAVGSECSALTKITNVEFDSRKITEGSLFVPLAGTRDGHEFIQQAITNGASASFWSLPVEQAPKNFPVIPVADPLKAMQQLATYYLEKVGAEVVAITGSNGKTTTKDLTASVLSEKYKTYKTQGNYNNNIGLPYTILHMPQDTEKIVLEMGMDHANEITELSLMAQPKAAAITMIGEAHIENLGSREGIAKAKMEITDGLVSDGLLVVPADEPLLTPLTATLVQTVTTFGIGNGDVHAEVTAKGKAQTDFVVEGETFTIPLPGSYNVTNALIAYTIGRFFGLSIPEIRQGLAHVSITQNRTEWLTAGNGAAILSDVYNANPTAMGLVLDTFKNLPTKGRRIAVLADMLELGKESLNMHAQMSEHIDPEKFAMIFLYGEQMHALKEELNQKYPQLPVFYLEKEKNKLIDAIKQNLEATDSIMLKGSNSMGLFEVVEQLQQMK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	46	OE1	1	4	1[O],
PHE	47	CD1	84	4	9[N], 6[S], 13[O], 49[C],
PHE	47	CD2	84	4	48[C], 13[O], 8[S], 8[N],
PHE	47	CE1	90	4	15[O], 54[C], 8[N], 6[S],
PHE	47	CG	76	4	8[N], 8[S], 10[O], 43[C],
PHE	47	CZ	86	4	8[S], 8[N], 48[C], 15[O],
PHE	47	CE2	89	4	7[S], 8[N], 52[C], 15[O],
ASP	48	CG	74	4	4[S], 6[N], 56[C], 4[O],
ASP	48	OD1	79	4	9[N], 4[S], 4[O], 58[C],
ASP	48	OD2	70	4	6[N], 4[S], 5[O], 52[C],
SER	49	OG	60	4	7[N], 4[S], 2[O], 47[C],
ARG	50	CG	45	4	2[N], 4[S], 1[O], 38[C],
ARG	50	CD	50	4	4[S], 2[N], 43[C], 1[O],
ARG	50	CZ	61	4	47[C], 4[O], 4[S], 6[N],
ARG	50	NE	62	4	4[O], 48[C], 6[N], 4[S],
LYS	51	CD	10	4	4[S], 2[C], 4[O],
LYS	51	CG	11	4	4[S], 4[C], 3[O],
LYS	51	NZ	27	4	1[N], 3[S], 7[O], 16[C],
LYS	51	CE	15	4	1[N], 3[S], 4[O], 7[C],
PHE	58	CE1	7	4	2[S], 5[C],
PHE	58	CZ	13	4	9[C], 1[S],
VAL	59	CG2	1	4	1[C],
LEU	61	CD1	53	4	4[O], 35[C], 6[N], 1[S],
LEU	61	CD2	14	4	10[C],
LEU	61	CG	31	4	22[C], 2[N],
THR	64	CG2	29	4	21[C], 8[N],
THR	64	OG1	72	4	8[N], 4[S], 5[O], 51[C],
ARG	65	NE	11	4	7[C], 4[N],
ARG	65	CZ	2	4	2[N],
ARG	65	CG	28	4	5[N], 23[C],
ARG	65	CD	25	4	21[C], 4[N],
GLU	69	CD	4	4	2[C], 1[O], 1[N],
GLU	69	OE1	10	4	7[C], 3[N],
GLU	69	CG	3	4	2[C], 1[O],
GLU	69	OE2	4	4	1[O], 3[C],
PHE	70	CD2	64	4	49[C], 1[O], 4[S], 9[N],
PHE	70	CG	61	4	1[O], 48[C], 9[N], 3[S],
PHE	70	CD1	62	4	1[O], 48[C], 10[N], 3[S],
PHE	70	CE1	63	4	1[O], 48[C], 11[N], 3[S],
PHE	70	CE2	65	4	10[N], 4[S], 1[O], 49[C],
PHE	70	CZ	65	4	1[O], 48[C], 12[N], 4[S],
GLN	72	OE1	3	4	3[N],
GLN	73	CD	23	4	5[N], 17[C], 1[O],
GLN	73	CG	23	4	1[O], 17[C], 5[N],
GLN	73	OE1	27	4	4[N], 1[O], 22[C],
GLN	73	NE2	20	4	4[N], 15[C], 1[O],
THR	76	OG1	1	4	1[N],
ASN	77	CG	4	4	4[C],
ASN	77	OD1	4	4	1[N], 3[C],
ASN	77	ND2	14	4	1[O], 12[C], 1[N],
LEU	104	CD2	1	4	1[C],
LEU	104	CD1	5	4	4[C],
MET	107	CE	4	4	4[C],
THR	151	CG2	4	4	2[O], 2[C],
ASN	154	OD1	39	4	11[O], 19[C], 4[N], 4[S],
ASN	154	ND2	35	4	4[N], 4[S], 11[O], 16[C],
ASN	154	CG	35	4	4[N], 4[S], 11[O], 16[C],
TYR	155	CE1	62	4	15[O], 36[C], 4[N], 4[S],
TYR	155	CD2	45	4	4[S], 4[N], 26[C], 8[O],
TYR	155	CD1	48	4	28[C], 9[O], 4[S], 4[N],
TYR	155	CE2	62	4	4[S], 4[N], 36[C], 15[O],
TYR	155	CZ	70	4	44[C], 15[O], 4[S], 4[N],
TYR	155	CG	43	4	4[S], 4[N], 22[C], 10[O],
ASN	156	OD1	17	4	11[C], 3[O], 3[N],
ASN	156	CG	14	4	3[O], 11[C],
ASN	156	ND2	8	4	3[O], 5[C],
ASN	157	CG	49	4	4[N], 4[S], 10[O], 28[C],
ASN	157	OD1	51	4	29[C], 11[O], 4[S], 4[N],
ASN	157	ND2	51	4	4[N], 4[S], 11[O], 29[C],
ILE	159	CG1	63	4	4[S], 4[N], 40[C], 8[O],
ILE	159	CD1	65	4	10[O], 40[C], 4[N], 4[S],
ILE	159	CG2	74	4	4[N], 4[S], 15[O], 44[C],
PRO	162	CD	3	4	1[C], 2[O],
TYR	163	CD2	10	4	2[O], 8[C],
TYR	163	CG	11	4	8[C], 3[O],
TYR	163	CE2	8	4	8[C],
TYR	163	CZ	7	4	7[C],
TYR	163	CD1	11	4	3[O], 8[C],
TYR	163	CE1	7	4	7[C],
THR	164	OG1	5	4	2[O], 3[C],
ASP	182	OD2	3	4	3[C],
ASP	344	OD2	6	4	1[C], 5[O],
ASN	347	OD1	53	4	30[C], 14[O], 4[S], 4[N],
ASN	347	ND2	58	4	13[O], 34[C], 4[N], 4[S],
ASN	347	CG	57	4	14[O], 32[C], 4[N], 4[S],
ASN	349	CG	110	4	69[C], 12[O], 8[S], 14[N],
ASN	349	ND2	107	4	13[O], 69[C], 10[N], 8[S],
ASN	349	OD1	109	4	12[O], 68[C], 14[N], 8[S],
PRO	350	CD	76	4	6[O], 55[C], 10[N], 4[S],
PRO	350	CG	72	4	52[C], 4[O], 4[S], 10[N],
THR	351	OG1	101	4	12[O], 61[C], 13[N], 8[S],
THR	351	CG2	95	4	12[N], 8[S], 12[O], 56[C],
LEU	355	CD1	68	4	4[S], 5[N], 42[C], 11[O],
LEU	355	CD2	31	4	4[N], 4[S], 4[O], 16[C],
LEU	355	CG	52	4	4[S], 4[N], 32[C], 9[O],
VAL	356	CG2	5	4	1[C], 4[O],
GLU	378	CG	1	4	1[C],
LEU	379	CD2	58	4	47[C], 1[O], 4[S], 6[N],
LEU	379	CG	45	4	4[S], 2[N], 39[C],
LEU	379	CD1	43	4	38[C], 3[S], 2[N],
LYS	381	CE	4	4	3[N], 1[C],
LYS	381	NZ	4	4	3[N], 1[C],
LYS	381	CD	10	4	4[N], 1[O], 5[C],
LYS	381	CG	12	4	4[N], 1[O], 7[C],
GLU	382	CG	32	4	6[N], 25[C], 1[O],
GLU	382	CD	33	4	6[N], 26[C], 1[O],
GLU	382	OE2	22	4	4[N], 17[C], 1[O],
GLU	382	OE1	36	4	5[N], 1[O], 30[C],
MET	386	CG	57	4	47[C], 1[O], 2[S], 7[N],
MET	386	CE	55	4	44[C], 8[N], 3[S],
MET	386	SD	59	4	47[C], 3[S], 9[N],
GLN	389	CG	8	4	4[N], 4[C],
GLN	389	NE2	2	4	2[N],
GLN	389	CD	4	4	4[N],
MET	390	CE	8	4	4[N], 4[C],
LYS	452	CE	4	4	4[O],
LYS	452	NZ	7	4	7[O],
Total = 117


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