Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: IHP_A_5(2VGL) / Model_1(2VGL/A) = [3.8]	Download	1372.68	5.56	MPAVSKGDGMRGLAVFISDIRNCKSKEAEIKRINKELANIRSKFKGDKALDGYSKKKYVCKLLFIFLLGHDIDFGHMEAVNLLSSNKYTEKQIGYLFISVLVNSNSELIRLINNAIKNDLASRNPTFMCLALHCIANVGSREMGEAFAADIPRILVAGDSMDSVKQSAALCLLRLYKASPDLVPMGEWTARVVHLLNDQHMGVVTAAVSLITCLCKKNPDDFKTCVSLAVSRLSRIVSSASTDLQDYTYYFVPAPWLSVKLLRLLQCYPPPEDAAVKGRLVECLETVLNKAQEPPKSKKVQHSNAKNAILFETISLIIHYDSEPNLLVRACNQLGQFLQHRETNLRYLALESMCTLASSEFSHEAVKTHIDTVINALKTERDVSVRQRAADLLYAMCDRSNAKQIVSEMLRYLETADYAIREEIVLKVAILAEKYAVDYSWYVDTILNLIRIAGDYVSEEVWYRVLQIVTNRDDVQGYAAKTVFEALQAPACHENMVKVGGYILGEFGNLIAGDPRSSPPVQFSLLHSKFHLCSVATRALLLSTYIKFINLFPETKATIQGVLRAGSQLRNADVELQQRAVEYLTLSSVASTDVLATVLEEMPPFPERESSILAKLKRKKGPGAGSALDDGRRDPSSNDINGGMEPTPSTVSTPSPSADLLGLRAAPPPAAPPASAGAGNLLVDVFDGPAAQPSLGPTPEEAFLSELEPPAPESPMALLADPAPAADPGPEDIGPPIPEADELLNKFVCKNNGVLFENQLLQIGVKSEFRQNLGRMYLFYGNKTSVQFQNFSPTVVHPGDLQTQLAVQTKRVAAQVDGGAQVQQVLNIECLRDFLTPPLLSVRFRYGGAPQALTLKLPVTINKFFQPTEMAAQDFFQRWKQLSLPQQEAQKIFKANHPMDAEVTKAKLLGFGSALLDNVDPNPENFVGAGIIQTKALQVGCLLRLEPNAQAQMYRLTLRTSKEPVSRHLCELLAQQF
Consensus [pKd Mean = 3.80]	-	1372 (s=0)	5 (s=0)	MPAVSKGDGMRGLAVFISDIRNCKSKEAEIKRINKELANIRSKFKGDKALDGYSKKKYVCKLLFIFLLGHDIDFGHMEAVNLLSSNKYTEKQIGYLFISVLVNSNSELIRLINNAIKNDLASRNPTFMCLALHCIANVGSREMGEAFAADIPRILVAGDSMDSVKQSAALCLLRLYKASPDLVPMGEWTARVVHLLNDQHMGVVTAAVSLITCLCKKNPDDFKTCVSLAVSRLSRIVSSASTDLQDYTYYFVPAPWLSVKLLRLLQCYPPPEDAAVKGRLVECLETVLNKAQEPPKSKKVQHSNAKNAILFETISLIIHYDSEPNLLVRACNQLGQFLQHRETNLRYLALESMCTLASSEFSHEAVKTHIDTVINALKTERDVSVRQRAADLLYAMCDRSNAKQIVSEMLRYLETADYAIREEIVLKVAILAEKYAVDYSWYVDTILNLIRIAGDYVSEEVWYRVLQIVTNRDDVQGYAAKTVFEALQAPACHENMVKVGGYILGEFGNLIAGDPRSSPPVQFSLLHSKFHLCSVATRALLLSTYIKFINLFPETKATIQGVLRAGSQLRNADVELQQRAVEYLTLSSVASTDVLATVLEEMPPFPERESSILAKLKRKKGPGAGSALDDGRRDPSSNDINGGMEPTPSTVSTPSPSADLLGLRAAPPPAAPPASAGAGNLLVDVFDGPAAQPSLGPTPEEAFLSELEPPAPESPMALLADPAPAADPGPEDIGPPIPEADELLNKFVCKNNGVLFENQLLQIGVKSEFRQNLGRMYLFYGNKTSVQFQNFSPTVVHPGDLQTQLAVQTKRVAAQVDGGAQVQQVLNIECLRDFLTPPLLSVRFRYGGAPQALTLKLPVTINKFFQPTEMAAQDFFQRWKQLSLPQQEAQKIFKANHPMDAEVTKAKLLGFGSALLDNVDPNPENFVGAGIIQTKALQVGCLLRLEPNAQAQMYRLTLRTSKEPVSRHLCELLAQQF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	10	CG	2	1	1[O], 1[P],
MET	10	SD	1	1	1[O],
MET	10	CE	1	1	1[O],
ARG	11	CG	15	1	3[C], 10[O], 2[P],
ARG	11	NE	24	1	6[C], 14[O], 4[P],
ARG	11	CZ	25	1	4[P], 15[O], 6[C],
ARG	11	CD	15	1	3[C], 2[P], 10[O],
LEU	13	CD1	1	1	1[O],
VAL	15	CG2	10	1	3[P], 7[O],
VAL	15	CG1	14	1	3[P], 8[O], 3[C],
PHE	16	CG	3	1	2[O], 1[P],
PHE	16	CD2	1	1	1[O],
PHE	16	CD1	2	1	2[O],
ASP	19	OD2	2	1	2[O],
ARG	32	NE	2	1	2[O],
ARG	32	CZ	4	1	3[O], 1[P],
LYS	35	CD	1	1	1[O],
LYS	35	CE	3	1	3[O],
LYS	35	CG	1	1	1[O],
LYS	35	NZ	4	1	3[O], 1[P],
GLU	36	OE1	7	1	1[C], 1[P], 5[O],
GLU	36	CG	4	1	3[O], 1[P],
GLU	36	CD	7	1	1[C], 5[O], 1[P],
GLU	36	OE2	10	1	2[C], 6[O], 2[P],
ASN	39	OD1	16	1	2[P], 11[O], 3[C],
ASN	39	CG	16	1	3[C], 10[O], 3[P],
ASN	39	ND2	21	1	12[O], 3[P], 6[C],
ILE	40	CG1	4	1	3[O], 1[P],
ILE	40	CD1	4	1	3[O], 1[P],
LYS	43	CD	18	1	6[C], 10[O], 2[P],
LYS	43	CG	8	1	1[C], 5[O], 2[P],
LYS	43	CE	24	1	6[C], 4[P], 14[O],
LYS	43	NZ	29	1	6[C], 18[O], 5[P],
LYS	48	NZ	2	1	2[O],
ASP	51	OD2	4	1	3[O], 1[P],
ASP	51	OD1	3	1	2[O], 1[P],
ASP	51	CG	3	1	1[P], 2[O],
TYR	53	CG	6	1	2[P], 4[O],
TYR	53	CE1	7	1	2[P], 5[O],
TYR	53	CD1	5	1	1[P], 4[O],
TYR	53	CE2	18	1	4[C], 3[P], 11[O],
TYR	53	CZ	15	1	2[P], 10[O], 3[C],
TYR	53	CD2	12	1	2[C], 2[P], 8[O],
SER	54	OG	20	1	3[P], 12[O], 5[C],
LYS	57	NZ	31	1	6[C], 19[O], 6[P],
LYS	57	CE	27	1	6[C], 17[O], 4[P],
LYS	57	CG	14	1	3[C], 9[O], 2[P],
LYS	57	CD	20	1	6[C], 3[P], 11[O],
TYR	58	CE2	16	1	6[C], 8[O], 2[P],
TYR	58	CE1	16	1	6[C], 9[O], 1[P],
TYR	58	CD1	8	1	1[P], 6[O], 1[C],
TYR	58	CD2	9	1	1[P], 6[O], 2[C],
TYR	58	CG	5	1	4[O], 1[P],
TYR	58	CZ	26	1	6[C], 16[O], 4[P],
LYS	61	CE	13	1	2[P], 8[O], 3[C],
LYS	61	NZ	17	1	3[P], 10[O], 4[C],
LYS	61	CD	6	1	5[O], 1[P],
LYS	61	CG	4	1	3[O], 1[P],
Total = 58


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