Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: FMN_A_2(4BF9) / Model_8(4BF9/A) = [7.8]	Download	636.46	18.86	MMKRTWRNSFVTNLNTPFMIGNIEIPNRTVLAPMAGVTNSAFRTIAKELGAGLVVMEMVSDKGIQYNNEKTLHMLHIDEGENPVSIQLFGSDEDSLARAAEFIQENTKTDIVDINMGCPVNKIVKNEAGAMWLKDPDKIYSIINKVQSVLDIPLTVKMRTGWADPSLAVENALAAEAAGVSALAMHGRTREQMYTGHADLETLYKVAQALTKIPFIANGDIRTVQEAKQRIEEVGADAVMIGRAAMGNPYLFNQINHYFETGEILPDLTFEDKMKIAYEHLKRLINLKGENVAVREFRGLAPHYLRGTSGAAKLRGAISQASTLAEIEALLQLEKA
Consensus [pKd Mean = 7.80]	-	636 (s=0)	18 (s=0)	MMKRTWRNSFVTNLNTPFMIGNIEIPNRTVLAPMAGVTNSAFRTIAKELGAGLVVMEMVSDKGIQYNNEKTLHMLHIDEGENPVSIQLFGSDEDSLARAAEFIQENTKTDIVDINMGCPVNKIVKNEAGAMWLKDPDKIYSIINKVQSVLDIPLTVKMRTGWADPSLAVENALAAEAAGVSALAMHGRTREQMYTGHADLETLYKVAQALTKIPFIANGDIRTVQEAKQRIEEVGADAVMIGRAAMGNPYLFNQINHYFETGEILPDLTFEDKMKIAYEHLKRLINLKGENVAVREFRGLAPHYLRGTSGAAKLRGAISQASTLAEIEALLQLEKA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PRO	33	CG	20	1	4[N], 12[C], 4[O],
PRO	33	CD	21	1	4[N], 12[C], 5[O],
MET	34	SD	31	1	9[O], 1[P], 17[C], 4[N],
MET	34	CE	29	1	17[C], 4[N], 7[O], 1[P],
MET	34	CG	30	1	1[P], 8[O], 4[N], 17[C],
VAL	37	CG2	10	1	9[C], 1[N],
VAL	37	CG1	6	1	6[C],
THR	38	OG1	2	1	2[C],
VAL	55	CG1	7	1	2[N], 2[C], 3[O],
VAL	55	CG2	2	1	1[O], 1[C],
GLU	57	OE2	1	1	1[O],
GLU	57	CD	2	1	1[O], 1[C],
GLU	57	OE1	2	1	1[O], 1[C],
GLU	57	CG	5	1	2[N], 2[C], 1[O],
MET	58	CG	9	1	2[O], 4[C], 3[N],
MET	58	SD	9	1	3[N], 4[C], 2[O],
MET	58	CE	13	1	4[N], 7[C], 2[O],
GLN	87	OE1	15	1	8[C], 4[N], 3[O],
GLN	87	NE2	13	1	3[O], 6[C], 4[N],
GLN	87	CD	11	1	3[O], 4[N], 4[C],
GLN	87	CG	8	1	2[N], 4[C], 2[O],
PHE	89	CD1	5	1	2[O], 1[N], 2[C],
PHE	89	CG	2	1	1[N], 1[O],
PHE	89	CE1	2	1	1[O], 1[N],
ASP	113	OD2	4	1	1[C], 2[N], 1[O],
ASP	113	CG	3	1	1[O], 1[N], 1[C],
ASP	113	OD1	1	1	1[O],
ASN	115	CG	12	1	3[O], 4[N], 5[C],
ASN	115	OD1	11	1	5[C], 4[N], 2[O],
ASN	115	ND2	15	1	3[O], 4[N], 8[C],
CYS	118	SG	24	1	4[N], 15[C], 5[O],
PRO	119	CD	9	1	3[N], 6[C],
LYS	157	CD	17	1	10[C], 3[N], 4[O],
LYS	157	NZ	26	1	14[C], 4[N], 7[O], 1[P],
LYS	157	CG	13	1	3[O], 7[C], 3[N],
LYS	157	CE	22	1	6[O], 12[C], 4[N],
ARG	159	CD	2	1	1[O], 1[C],
ARG	159	CG	2	1	1[C], 1[O],
ARG	159	CZ	11	1	7[C], 2[N], 2[O],
ARG	159	NE	8	1	1[O], 5[C], 2[N],
HIS	186	CG	15	1	2[N], 5[C], 1[P], 7[O],
HIS	186	CD2	13	1	7[O], 1[P], 5[C],
HIS	186	ND1	20	1	1[P], 8[O], 2[N], 9[C],
HIS	186	CE1	20	1	1[P], 7[O], 2[N], 10[C],
HIS	186	NE2	15	1	1[N], 6[C], 1[P], 7[O],
ARG	188	CD	2	1	1[C], 1[O],
ARG	188	NE	8	1	2[C], 5[O], 1[P],
ARG	188	CZ	10	1	3[C], 1[P], 6[O],
TYR	194	CD2	18	1	13[C], 1[N], 4[O],
TYR	194	CG	18	1	1[N], 11[C], 1[P], 5[O],
TYR	194	CE2	22	1	3[N], 15[C], 4[O],
TYR	194	CE1	26	1	7[O], 1[P], 15[C], 3[N],
TYR	194	CZ	25	1	15[C], 3[N], 6[O], 1[P],
TYR	194	CD1	23	1	1[N], 14[C], 1[P], 7[O],
ASN	218	CG	15	1	5[C], 2[N], 7[O], 1[P],
ASN	218	OD1	20	1	8[O], 1[P], 9[C], 2[N],
ASN	218	ND2	15	1	7[O], 1[P], 5[C], 2[N],
ASP	220	OD2	2	1	1[O], 1[P],
ASP	220	OD1	7	1	1[P], 4[O], 2[C],
ASP	220	CG	6	1	1[C], 1[P], 4[O],
ILE	221	CG2	3	1	1[P], 2[O],
ILE	221	CG1	4	1	1[P], 3[O],
ILE	221	CD1	4	1	3[O], 1[P],
ARG	222	NE	1	1	1[O],
ARG	222	CZ	1	1	1[O],
ARG	222	CG	4	1	1[P], 3[O],
ARG	222	CD	1	1	1[O],
ARG	230	CZ	1	1	1[O],
ARG	230	NE	1	1	1[O],
MET	240	CG	12	1	1[P], 6[O], 5[C],
MET	240	CE	7	1	3[O], 1[N], 3[C],
MET	240	SD	17	1	1[P], 6[O], 3[N], 7[C],
ILE	241	CG2	5	1	4[O], 1[P],
ILE	241	CD1	1	1	1[O],
ILE	241	CG1	2	1	1[O], 1[P],
ARG	243	CD	19	1	12[C], 1[N], 5[O], 1[P],
ARG	243	CG	22	1	1[N], 13[C], 1[P], 7[O],
ARG	243	NE	19	1	1[P], 6[O], 1[N], 11[C],
ARG	243	CZ	14	1	1[P], 6[O], 7[C],
LEU	251	CD2	1	1	1[O],
Total = 80


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