Atome 2 Filter

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

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: PMN_A_2(3HNZ) / Model_114(3HNZ/A) = [6.5]	Download	1144.17	25.78	MKRVVITGMGINSCIGNSLEEVTHSLKNGISGTRFNPTYAELNFKSHVSAAAEQDFDNIDRKLKRFMGVCAMYAYNSAVAAVEHAGLKAEDLADNPRYGIAGGSGGGSTASVVEMTELLETKGARKVGPFFVPRNMTNTITANVGVAFKLQGIAHSIASACATSADAIGYAYNLIALGKQDLMLAGGGEEDHWSQSLLFDAMGALCSKYNDTPETASRPYSKDRDGFVIAGGGGFVVLESLEHAQARGANILAEVVAYAANSDGADMVAPSGEGATRCILMALEEAKQHGVDKIDYVNTHGTSTPAGDVTELKAMERAFGEGKVPPLSSTKSMTGHSLGAAGVHEAIYSVLMLQNDFIAPNINVTELDEGTEGFDIVLEKRDTKLNTVMSNSFGFGGVNACLIFKKWDA
Complex: P9A_A_2(3G0Y) / Model_116(3G0Y/A) = [6.4]	Download	1015.87	23.89	MKRVVITGMGINSCIGNSLEEVTHSLKNGISGTRFNPTYAELNFKSHVSAAAEQDFDNIDRKLKRFMGVCAMYAYNSAVAAVEHAGLKAEDLADNPRYGIAGGSGGGSTASVVEMTELLETKGARKVGPFFVPRNMTNTITANVGVAFKLQGIAHSIASACATSADAIGYAYNLIALGKQDLMLAGGGEEDHWSQSLLFDAMGALCSKYNDTPETASRPYSKDRDGFVIAGGGGFVVLESLEHAQARGANILAEVVAYAANSDGADMVAPSGEGATRCILMALEEAKQHGVDKIDYVNTHGTSTPAGDVTELKAMERAFGEGKVPPLSSTKSMTGHSLGAAGVHEAIYSVLMLQNDFIAPNINVTELDEGTEGFDIVLEKRDTKLNTVMSNSFGFGGVNACLIFKKWDA
Complex: N3A_A_2(3HO9) / Model_112(3HO9/A) = [6.4]	Download	898.24	24.68	MKRVVITGMGINSCIGNSLEEVTHSLKNGISGTRFNPTYAELNFKSHVSAAAEQDFDNIDRKLKRFMGVCAMYAYNSAVAAVEHAGLKAEDLADNPRYGIAGGSGGGSTASVVEMTELLETKGARKVGPFFVPRNMTNTITANVGVAFKLQGIAHSIASACATSADAIGYAYNLIALGKQDLMLAGGGEEDHWSQSLLFDAMGALCSKYNDTPETASRPYSKDRDGFVIAGGGGFVVLESLEHAQARGANILAEVVAYAANSDGADMVAPSGEGATRCILMALEEAKQHGVDKIDYVNTHGTSTPAGDVTELKAMERAFGEGKVPPLSSTKSMTGHSLGAAGVHEAIYSVLMLQNDFIAPNINVTELDEGTEGFDIVLEKRDTKLNTVMSNSFGFGGVNACLIFKKWDA
Complex: N32_A_2(3HO2) / Model_113(3HO2/A) = [6.0]	Download	851.59	25.78	MKRVVITGMGINSCIGNSLEEVTHSLKNGISGTRFNPTYAELNFKSHVSAAAEQDFDNIDRKLKRFMGVCAMYAYNSAVAAVEHAGLKAEDLADNPRYGIAGGSGGGSTASVVEMTELLETKGARKVGPFFVPRNMTNTITANVGVAFKLQGIAHSIASACATSADAIGYAYNLIALGKQDLMLAGGGEEDHWSQSLLFDAMGALCSKYNDTPETASRPYSKDRDGFVIAGGGGFVVLESLEHAQARGANILAEVVAYAANSDGADMVAPSGEGATRCILMALEEAKQHGVDKIDYVNTHGTSTPAGDVTELKAMERAFGEGKVPPLSSTKSMTGHSLGAAGVHEAIYSVLMLQNDFIAPNINVTELDEGTEGFDIVLEKRDTKLNTVMSNSFGFGGVNACLIFKKWDA
Complex: P9C_A_2(3G11) / Model_115(3G11/A) = [6.0]	Download	852.50	24.07	MKRVVITGMGINSCIGNSLEEVTHSLKNGISGTRFNPTYAELNFKSHVSAAAEQDFDNIDRKLKRFMGVCAMYAYNSAVAAVEHAGLKAEDLADNPRYGIAGGSGGGSTASVVEMTELLETKGARKVGPFFVPRNMTNTITANVGVAFKLQGIAHSIASACATSADAIGYAYNLIALGKQDLMLAGGGEEDHWSQSLLFDAMGALCSKYNDTPETASRPYSKDRDGFVIAGGGGFVVLESLEHAQARGANILAEVVAYAANSDGADMVAPSGEGATRCILMALEEAKQHGVDKIDYVNTHGTSTPAGDVTELKAMERAFGEGKVPPLSSTKSMTGHSLGAAGVHEAIYSVLMLQNDFIAPNINVTELDEGTEGFDIVLEKRDTKLNTVMSNSFGFGGVNACLIFKKWDA
Consensus [pKd Mean = 6.26]	-	952 (s=113)	24 (s=1)	MKRVVITGMGINSCIGNSLEEVTHSLKNGISGTRFNPTYAELNFKSHVSAAAEQDFDNIDRKLKRFMGVCAMYAYNSAVAAVEHAGLKAEDLADNPRYGIAGGSGGGSTASVVEMTELLETKGARKVGPFFVPRNMTNTITANVGVAFKLQGIAHSIASACATSADAIGYAYNLIALGKQDLMLAGGGEEDHWSQSLLFDAMGALCSKYNDTPETASRPYSKDRDGFVIAGGGGFVVLESLEHAQARGANILAEVVAYAANSDGADMVAPSGEGATRCILMALEEAKQHGVDKIDYVNTHGTSTPAGDVTELKAMERAFGEGKVPPLSSTKSMTGHSLGAAGVHEAIYSVLMLQNDFIAPNINVTELDEGTEGFDIVLEKRDTKLNTVMSNSFGFGGVNACLIFKKWDA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
CYS	161	SG	64	6	2[N], 20[O], 42[C],
PHE	199	CG	7	6	7[O],
PHE	199	CD1	36	6	18[O], 18[C],
PHE	199	CZ	30	6	12[C], 18[O],
PHE	199	CD2	5	6	5[O],
PHE	199	CE2	7	6	1[C], 6[O],
PHE	199	CE1	41	6	18[O], 23[C],
MET	202	CG	37	6	4[O], 33[C],
MET	202	SD	36	6	4[O], 32[C],
MET	202	CE	58	6	54[C], 4[O],
LEU	205	CD2	4	6	4[O],
LEU	205	CD1	2	6	2[O],
ARG	224	CZ	6	6	6[O],
ARG	224	NE	7	6	1[C], 6[O],
ARG	224	CG	4	6	4[O],
ARG	224	CD	6	6	6[O],
PHE	227	CE1	36	6	18[O], 18[C],
PHE	227	CD2	91	6	6[N], 24[O], 61[C],
PHE	227	CG	63	6	24[O], 39[C],
PHE	227	CE2	84	6	6[N], 24[O], 54[C],
PHE	227	CD1	36	6	18[O], 18[C],
PHE	227	CZ	39	6	18[O], 21[C],
ASP	263	OD1	10	6	6[O], 4[C],
ASP	263	CG	18	6	12[C], 6[O],
ASP	263	OD2	35	6	6[O], 24[C], 5[N],
ASP	266	OD2	50	6	44[C], 6[O],
ASP	266	OD1	17	6	3[O], 14[C],
ASP	266	CG	34	6	24[C], 10[O],
MET	267	CE	1	6	1[C],
MET	267	SD	2	6	2[C],
MET	267	CG	10	6	3[O], 7[C],
VAL	268	CG2	148	6	24[O], 118[C], 6[N],
VAL	268	CG1	126	6	104[C], 16[O], 6[N],
PRO	270	CD	145	6	6[N], 111[C], 28[O],
PRO	270	CG	101	6	6[N], 71[C], 24[O],
ARG	277	CZ	25	6	3[N], 18[C], 4[O],
ARG	277	CD	8	6	3[O], 5[C],
ARG	277	CG	1	6	1[O],
ARG	277	NE	14	6	11[C], 3[O],
CYS	278	SG	5	6	3[C], 2[O],
HIS	300	ND1	57	6	39[C], 18[O],
HIS	300	CD2	84	6	6[N], 30[O], 48[C],
HIS	300	CE1	75	6	26[O], 45[C], 4[N],
HIS	300	NE2	84	6	6[N], 30[O], 48[C],
HIS	300	CG	68	6	42[C], 26[O],
THR	302	CG2	78	6	24[O], 48[C], 6[N],
THR	302	OG1	117	6	75[C], 36[O], 6[N],
THR	304	CG2	159	6	37[O], 116[C], 6[N],
THR	304	OG1	153	6	37[O], 110[C], 6[N],
PRO	305	CD	92	6	77[C], 14[O], 1[N],
PRO	305	CG	76	6	64[C], 12[O],
ASP	308	OD2	1	6	1[O],
ASP	308	OD1	25	6	6[C], 19[O],
ASP	308	CG	12	6	12[O],
THR	310	CG2	26	6	12[C], 12[O], 2[N],
THR	310	OG1	48	6	6[N], 30[C], 12[O],
LYS	331	CD	18	6	12[O], 6[C],
LYS	331	CE	24	6	12[O], 12[C],
LYS	331	NZ	19	6	7[C], 12[O],
HIS	336	NE2	60	6	42[C], 18[O],
HIS	336	CD2	57	6	37[C], 20[O],
HIS	336	ND1	41	6	18[O], 23[C],
HIS	336	CE1	48	6	18[O], 30[C],
HIS	336	CG	42	6	24[C], 18[O],
LEU	338	CD1	10	6	1[C], 9[O],
LEU	338	CD2	40	6	22[C], 18[O],
LEU	338	CG	18	6	12[O], 6[C],
SER	392	OG	6	6	6[O],
PHE	393	CE2	12	6	12[C],
PHE	393	CD2	56	6	14[O], 42[C],
PHE	393	CG	54	6	12[O], 42[C],
PHE	393	CD1	19	6	17[C], 2[O],
PHE	395	CG	90	6	28[O], 56[C], 6[N],
PHE	395	CZ	140	6	6[N], 34[O], 100[C],
PHE	395	CD1	113	6	34[O], 73[C], 6[N],
PHE	395	CE2	104	6	70[C], 28[O], 6[N],
PHE	395	CD2	85	6	28[O], 51[C], 6[N],
PHE	395	CE1	141	6	6[N], 101[C], 34[O],
ASN	399	CG	11	6	7[C], 4[O],
ASN	399	OD1	24	6	18[C], 6[O],
Total = 80


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