Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: 2PG_A_4(1O98) / Model_31(1O98/A) = [6.4]	Download	130.16	-21.46	MTDATAGKIPHVLVIMDGVGHREAIEDNAFLAAKNPNLTAMKAKHPNSLISGSGEDVGLPDGQMGNSEVGHMNLGAGRVLYQDFTRITKDIRTGAFFEHEVLVDAVEKAKAAGGAVHIMGLLSEGGVHSHEDHIVAMCELALKRGAKVYLHAFLDGRDTPPRSAQPSLEKLDALFAQYEGKGRIATMIGRYFAMDRDNRWDRVEQAYRLLTEGEAVRTATTAVEGLELAYAANENDEFVKATRIGEIAKVQDGDSVVFMNFRADRAREITHAFVEKDFAGFERTVVPNLSKFVMLTRYQASIDAPVAYMPEELKNSLGEYLSSLGKTQLRIAETEKYAHVTFFFSGGREDEYPGEKRILIPSPNVATYDLKPEMSAYEVTDELVKAINSGEYDLLVVNYANGDMVGHTGVFDAAVKAVEAVDTCLGRVYEAVMAKKGHMLITADHGNVEQMQDYESGQVHTQHTTELVPFIYVGPTQATIAEGGVLADVAPTILNLMQIPVPAEMQGRNLITLSA
Complex: 3PG_A_4(5VPU) / Model_27(5VPU/A) = [5.1]	Download	143.89	-21.46	MTDATAGKIPHVLVIMDGVGHREAIEDNAFLAAKNPNLTAMKAKHPNSLISGSGEDVGLPDGQMGNSEVGHMNLGAGRVLYQDFTRITKDIRTGAFFEHEVLVDAVEKAKAAGGAVHIMGLLSEGGVHSHEDHIVAMCELALKRGAKVYLHAFLDGRDTPPRSAQPSLEKLDALFAQYEGKGRIATMIGRYFAMDRDNRWDRVEQAYRLLTEGEAVRTATTAVEGLELAYAANENDEFVKATRIGEIAKVQDGDSVVFMNFRADRAREITHAFVEKDFAGFERTVVPNLSKFVMLTRYQASIDAPVAYMPEELKNSLGEYLSSLGKTQLRIAETEKYAHVTFFFSGGREDEYPGEKRILIPSPNVATYDLKPEMSAYEVTDELVKAINSGEYDLLVVNYANGDMVGHTGVFDAAVKAVEAVDTCLGRVYEAVMAKKGHMLITADHGNVEQMQDYESGQVHTQHTTELVPFIYVGPTQATIAEGGVLADVAPTILNLMQIPVPAEMQGRNLITLSA
Consensus [pKd Mean = 5.75]	-	137 (s=6)	-21 (s=0)	MTDATAGKIPHVLVIMDGVGHREAIEDNAFLAAKNPNLTAMKAKHPNSLISGSGEDVGLPDGQMGNSEVGHMNLGAGRVLYQDFTRITKDIRTGAFFEHEVLVDAVEKAKAAGGAVHIMGLLSEGGVHSHEDHIVAMCELALKRGAKVYLHAFLDGRDTPPRSAQPSLEKLDALFAQYEGKGRIATMIGRYFAMDRDNRWDRVEQAYRLLTEGEAVRTATTAVEGLELAYAANENDEFVKATRIGEIAKVQDGDSVVFMNFRADRAREITHAFVEKDFAGFERTVVPNLSKFVMLTRYQASIDAPVAYMPEELKNSLGEYLSSLGKTQLRIAETEKYAHVTFFFSGGREDEYPGEKRILIPSPNVATYDLKPEMSAYEVTDELVKAINSGEYDLLVVNYANGDMVGHTGVFDAAVKAVEAVDTCLGRVYEAVMAKKGHMLITADHGNVEQMQDYESGQVHTQHTTELVPFIYVGPTQATIAEGGVLADVAPTILNLMQIPVPAEMQGRNLITLSA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	17	CG	4	2	3[O], 1[P],
ASP	17	CB	1	2	1[O],
ASP	17	OD1	5	2	4[O], 1[P],
ASP	17	OD2	7	2	2[P], 5[O],
GLY	65	C	1	2	1[O],
GLY	65	O	2	2	2[O],
ASN	66	O	2	2	2[O],
ASN	66	CG	5	2	2[P], 2[O], 1[C],
ASN	66	CA	9	2	2[P], 1[C], 6[O],
ASN	66	N	2	2	2[O],
ASN	66	CB	12	2	3[C], 7[O], 2[P],
ASN	66	OD1	4	2	2[O], 2[P],
ASN	66	C	8	2	6[O], 2[P],
ASN	66	ND2	2	2	2[O],
SER	67	C	8	2	6[O], 2[P],
SER	67	O	2	2	2[O],
SER	67	CB	11	2	1[C], 8[O], 2[P],
SER	67	OG	11	2	2[P], 1[C], 8[O],
SER	67	CA	9	2	2[P], 7[O],
SER	67	N	12	2	2[C], 8[O], 2[P],
GLU	68	CA	2	2	2[O],
GLU	68	CB	2	2	2[O],
GLU	68	N	6	2	4[O], 2[P],
LEU	121	CD2	2	2	2[O],
VAL	127	CB	7	2	3[O], 4[C],
VAL	127	CG1	16	2	2[P], 6[C], 8[O],
VAL	127	CG2	7	2	3[O], 4[C],
VAL	127	CA	2	2	2[O],
VAL	127	C	2	2	2[O],
HIS	128	NE2	20	2	6[C], 12[O], 2[P],
HIS	128	ND1	7	2	3[C], 4[O],
HIS	128	CD2	13	2	6[C], 7[O],
HIS	128	CG	9	2	4[O], 5[C],
HIS	128	N	2	2	2[O],
HIS	128	CB	2	2	2[O],
HIS	128	CE1	12	2	6[O], 6[C],
ASP	155	OD1	2	2	2[O],
ARG	157	CG	12	2	6[O], 6[C],
ARG	157	CA	3	2	1[C], 2[O],
ARG	157	CD	14	2	8[O], 6[C],
ARG	157	C	4	2	2[O], 2[C],
ARG	157	CB	7	2	4[O], 3[C],
ARG	157	NE	14	2	8[O], 6[C],
ARG	157	O	4	2	2[O], 2[C],
ARG	157	CZ	13	2	5[C], 8[O],
ASP	158	N	4	2	2[C], 2[O],
ASP	158	CB	4	2	2[C], 2[O],
ASP	158	CA	4	2	2[C], 2[O],
ASP	158	CG	10	2	4[O], 6[C],
ASP	158	OD1	14	2	6[C], 8[O],
ASP	158	OD2	10	2	4[O], 6[C],
ARG	190	NE	10	2	4[C], 6[O],
ARG	190	CZ	12	2	6[C], 6[O],
ARG	190	CD	1	2	1[O],
MET	194	CE	1	2	1[O],
ARG	196	CZ	15	2	2[P], 3[C], 10[O],
ARG	196	CD	7	2	6[O], 1[C],
ARG	196	NE	8	2	2[C], 6[O],
ARG	262	NE	14	2	2[P], 8[O], 4[C],
ARG	262	CD	5	2	1[C], 4[O],
ARG	262	CZ	22	2	14[O], 6[C], 2[P],
ASP	264	OD1	3	2	2[O], 1[C],
ASP	264	CG	4	2	4[O],
ASP	264	OD2	8	2	1[P], 2[C], 5[O],
ARG	265	NE	16	2	10[O], 6[C],
ARG	265	CZ	11	2	6[O], 5[C],
ARG	265	CB	2	2	2[O],
ARG	265	CD	11	2	6[O], 5[C],
ARG	265	CG	6	2	2[C], 4[O],
GLU	335	O	2	2	2[O],
LYS	336	CD	6	2	4[O], 2[P],
LYS	336	NZ	15	2	10[O], 3[C], 2[P],
LYS	336	CE	9	2	2[P], 7[O],
HIS	339	NE2	9	2	7[O], 2[P],
HIS	339	CD2	7	2	5[O], 2[P],
HIS	339	ND1	2	2	2[O],
HIS	339	CE1	6	2	4[O], 2[P],
HIS	339	CG	2	2	2[O],
ASP	403	OD2	16	2	10[O], 4[C], 2[P],
ASP	403	CG	12	2	2[P], 1[C], 9[O],
ASP	403	CB	3	2	1[P], 2[O],
ASP	403	C	1	2	1[O],
ASP	403	CA	2	2	2[O],
ASP	403	OD1	11	2	8[O], 1[C], 2[P],
MET	404	SD	6	2	6[O],
MET	404	CE	2	2	2[O],
HIS	407	CB	1	2	1[O],
HIS	407	ND1	11	2	6[O], 5[C],
HIS	407	CD2	15	2	2[P], 7[O], 6[C],
HIS	407	NE2	21	2	2[P], 6[C], 13[O],
HIS	407	CG	9	2	5[O], 4[C],
HIS	407	CE1	17	2	2[P], 9[O], 6[C],
ASP	444	OD1	1	2	1[O],
ASP	444	CG	1	2	1[O],
ASP	444	OD2	5	2	4[O], 1[P],
HIS	445	CD2	6	2	4[O], 2[P],
HIS	445	CG	4	2	4[O],
HIS	445	CE1	8	2	6[O], 2[P],
HIS	445	ND1	4	2	4[O],
HIS	445	NE2	10	2	2[P], 8[O],
ASN	447	ND2	2	2	2[O],
HIS	463	CE1	18	2	6[C], 10[O], 2[P],
HIS	463	NE2	20	2	2[P], 6[C], 12[O],
HIS	463	CD2	12	2	2[P], 4[C], 6[O],
HIS	463	CG	9	2	2[P], 6[O], 1[C],
HIS	463	ND1	12	2	2[P], 6[O], 4[C],
Total = 106


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