Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: SM8_B_8(2Y3P) / Model_59(2Y3P/B) = [3.2]	Download	754.30	27.64	MYLMSNIQNMSLEDIMGERFGRYSKYIIQDRALPDIRDGLKPVQRRILYSMNKDSNTFDKSYRKSAKSVGNIMGNFHPHGDSSIYDAMVRMSQNWKNREILVEMHGNNGSMDGDPPAAMRYTEARLSEIAGYLLQDIEKKTVPFAWNFDDTEKEPTVLPAAFPNLLVNGSTGISAGYATDIPPHNLAEVIDAAVYMIDHPTAKIDKLMEFLPGPDFPTGAIIQGRDEIKKAYETGKGRVVVRSKTEIEKLKGGKEQIVITEIPYEINKANLVKKIDDVRVNNKVAGIAEVRDESDRDGLRIAIELKKDANTELVLNYLFKYTDLQINYNFNMVAIDNFTPRQVGIVPILSSYIAHRREVILARSRFDKEKAEKRLRIVEGLIRVISILDEVIALIRASENKADAKENLKVSYDFTEEQAEAIVTLQLYRLTNTDVVVLQEEEAELREKIAMLAAIIGDERTMYNLMKKELREVKKNFATPRLSSLEDTAKAIEIDTASLIAEEDTYVSVTKAGYIKRTSPRSFAASTLEEIGKRDDDRLIFVQSAKTTQHLLMFTSLGNVIYRPIHELADIRWKDIGEHLSQTITNFETNEAILYVEVLDQFDDATTYFAATRLGQIKRVERKEFTPWRTYRSKSVKYAKLKDDTDQIVAVAPIKLDDVVLVSQNGYALRFNIEEVPVVGAKAAGVKAMNLKEDDVLQSGFICNTSSFYLLTQRGSLKRVSIEEILATSRAKRGLQVLRELKNKPHRVFLAGAVAEQGFVGDFFSTEVDVNDQTLLVQSNKGTIYESRLQDLNLSERTSNGSFISDTISDEEVFDAYLQEVVTEDK
Consensus [pKd Mean = 3.20]	-	754 (s=0)	27 (s=0)	MYLMSNIQNMSLEDIMGERFGRYSKYIIQDRALPDIRDGLKPVQRRILYSMNKDSNTFDKSYRKSAKSVGNIMGNFHPHGDSSIYDAMVRMSQNWKNREILVEMHGNNGSMDGDPPAAMRYTEARLSEIAGYLLQDIEKKTVPFAWNFDDTEKEPTVLPAAFPNLLVNGSTGISAGYATDIPPHNLAEVIDAAVYMIDHPTAKIDKLMEFLPGPDFPTGAIIQGRDEIKKAYETGKGRVVVRSKTEIEKLKGGKEQIVITEIPYEINKANLVKKIDDVRVNNKVAGIAEVRDESDRDGLRIAIELKKDANTELVLNYLFKYTDLQINYNFNMVAIDNFTPRQVGIVPILSSYIAHRREVILARSRFDKEKAEKRLRIVEGLIRVISILDEVIALIRASENKADAKENLKVSYDFTEEQAEAIVTLQLYRLTNTDVVVLQEEEAELREKIAMLAAIIGDERTMYNLMKKELREVKKNFATPRLSSLEDTAKAIEIDTASLIAEEDTYVSVTKAGYIKRTSPRSFAASTLEEIGKRDDDRLIFVQSAKTTQHLLMFTSLGNVIYRPIHELADIRWKDIGEHLSQTITNFETNEAILYVEVLDQFDDATTYFAATRLGQIKRVERKEFTPWRTYRSKSVKYAKLKDDTDQIVAVAPIKLDDVVLVSQNGYALRFNIEEVPVVGAKAAGVKAMNLKEDDVLQSGFICNTSSFYLLTQRGSLKRVSIEEILATSRAKRGLQVLRELKNKPHRVFLAGAVAEQGFVGDFFSTEVDVNDQTLLVQSNKGTIYESRLQDLNLSERTSNGSFISDTISDEEVFDAYLQEVVTEDK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PRO	34	CG	1	1	1[C],
ASP	38	OD1	1	1	1[O],
LEU	40	CG	6	1	1[O], 5[C],
LEU	40	CD1	5	1	1[O], 4[C],
LEU	40	CD2	8	1	2[O], 6[C],
LYS	41	CE	16	1	1[N], 4[O], 11[C],
LYS	41	NZ	16	1	11[C], 4[O], 1[N],
LYS	41	CD	16	1	11[C], 4[O], 1[N],
LYS	41	CG	13	1	9[C], 4[O],
VAL	43	CG1	7	1	5[C], 2[O],
GLN	44	OE1	14	1	9[C], 5[O],
GLN	44	CG	16	1	10[C], 1[N], 5[O],
GLN	44	CD	16	1	1[N], 5[O], 10[C],
GLN	44	NE2	17	1	11[C], 5[O], 1[N],
ILE	47	CD1	3	1	2[C], 1[O],
LEU	48	CG	4	1	1[O], 3[C],
LEU	48	CD2	4	1	1[O], 3[C],
LEU	48	CD1	4	1	1[O], 3[C],
SER	82	OG	3	1	2[O], 1[C],
SER	83	OG	5	1	4[C], 1[O],
ASP	86	OD2	6	1	5[C], 1[O],
ASP	86	CG	4	1	4[C],
ARG	90	CZ	17	1	1[N], 4[O], 12[C],
ARG	90	NE	19	1	14[C], 1[N], 4[O],
ARG	90	CD	18	1	13[C], 1[N], 4[O],
ARG	90	CG	16	1	11[C], 4[O], 1[N],
MET	91	CE	8	1	6[C], 2[O],
MET	91	SD	11	1	8[C], 3[O],
MET	91	CG	13	1	9[C], 3[O], 1[N],
GLN	93	OE1	2	1	1[O], 1[N],
TRP	95	CZ3	1	1	1[N],
LYS	96	NZ	17	1	1[N], 4[O], 12[C],
LYS	96	CE	18	1	4[O], 1[N], 13[C],
LYS	96	CD	16	1	11[C], 1[N], 4[O],
LYS	96	CG	16	1	4[O], 1[N], 11[C],
ASN	97	ND2	14	1	9[C], 1[N], 4[O],
ASN	97	CG	14	1	4[O], 1[N], 9[C],
ASN	97	OD1	16	1	5[O], 1[N], 10[C],
LEU	101	CD1	8	1	2[O], 6[C],
LEU	101	CD2	4	1	1[O], 3[C],
LEU	101	CG	7	1	1[O], 6[C],
LEU	133	CG	1	1	1[O],
LEU	133	CD2	3	1	2[C], 1[O],
LEU	133	CD1	1	1	1[O],
PHE	162	CD2	1	1	1[O],
PHE	162	CE2	1	1	1[O],
ASN	164	OD1	5	1	1[O], 4[C],
ASN	164	CG	5	1	4[C], 1[O],
ASN	164	ND2	8	1	6[C], 2[O],
LEU	165	CG	1	1	1[C],
LEU	165	CD1	2	1	1[C], 1[O],
ASN	168	OD1	6	1	2[O], 4[C],
ASN	168	CG	8	1	6[C], 2[O],
ASN	168	ND2	8	1	2[O], 6[C],
SER	170	OG	9	1	3[O], 6[C],
THR	171	OG1	10	1	3[O], 1[N], 6[C],
THR	171	CG2	17	1	1[N], 4[O], 12[C],
PRO	183	CG	1	1	1[C],
TYR	264	CE1	1	1	1[O],
TYR	264	CE2	1	1	1[O],
TYR	264	CZ	3	1	1[C], 2[O],
GLU	265	CD	1	1	1[O],
GLU	265	CG	1	1	1[O],
GLU	265	OE2	2	1	1[C], 1[O],
Total = 64


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