Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: NDP_A_3(4RL6) / Model_29(4RL6/A) = [10.4]	Download	2156.98	17.93	MSRLLVIGCGGVAQVAISKICQDSETFTEIMIASRTKSKCDDLKAKLEGKTSTKIETAALDADKVEEVIALIGSYKPEAVLNVALPYQDLTIMDACLATGVHYIDTANYEAEDTEDPEWRAIYEKRCKELGFTAYFDYSWQWAYQEKFKEAGLTALLGSGFDPGVTSVFSAYALKHYFDEIHYIDILDCNGGDHGYPFATNFNPEINLREVSAPGSYWEDGKWVEVEAMSIKREYDFPQVGQKDMYLLHHEEIESLAKNIPGVKRIRFFMTFGQSYLTHMKCLENVGLLRTDTINFNGQEIVPIQFLKALLPDPASLGPRTVGKTNIGCIFTGVKDGVEKTIYIYNVCDHQECYAEVGSQAISYTTGVPAMIGTKLVMNGTWKQAGVYNLEELDPDPFMEALNEYGLPWVVVENPQMVD
Consensus [pKd Mean = 10.40]	-	2156 (s=0)	17 (s=0)	MSRLLVIGCGGVAQVAISKICQDSETFTEIMIASRTKSKCDDLKAKLEGKTSTKIETAALDADKVEEVIALIGSYKPEAVLNVALPYQDLTIMDACLATGVHYIDTANYEAEDTEDPEWRAIYEKRCKELGFTAYFDYSWQWAYQEKFKEAGLTALLGSGFDPGVTSVFSAYALKHYFDEIHYIDILDCNGGDHGYPFATNFNPEINLREVSAPGSYWEDGKWVEVEAMSIKREYDFPQVGQKDMYLLHHEEIESLAKNIPGVKRIRFFMTFGQSYLTHMKCLENVGLLRTDTINFNGQEIVPIQFLKALLPDPASLGPRTVGKTNIGCIFTGVKDGVEKTIYIYNVCDHQECYAEVGSQAISYTTGVPAMIGTKLVMNGTWKQAGVYNLEELDPDPFMEALNEYGLPWVVVENPQMVD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	7	CG1	4	1	2[N], 2[C],
ILE	7	CG2	14	1	8[C], 1[O], 5[N],
ILE	7	CD1	3	1	1[C], 2[N],
CYS	9	SG	6	1	2[O], 4[C],
VAL	12	CG2	26	1	11[C], 2[P], 11[O], 2[N],
VAL	12	CG1	23	1	1[N], 9[O], 11[C], 2[P],
GLN	14	NE2	10	1	1[P], 3[C], 6[O],
GLN	14	CG	2	1	2[O],
GLN	14	CD	2	1	2[O],
GLN	14	OE1	1	1	1[O],
ILE	32	CG2	1	1	1[O],
SER	34	OG	23	1	7[O], 5[N], 10[C], 1[P],
ARG	35	CZ	22	1	1[P], 10[C], 5[N], 6[O],
ARG	35	CG	21	1	6[O], 5[N], 9[C], 1[P],
ARG	35	NE	22	1	1[P], 10[C], 6[O], 5[N],
ARG	35	CD	21	1	5[N], 6[O], 1[P], 9[C],
THR	36	OG1	13	1	5[C], 1[P], 2[N], 5[O],
THR	36	CG2	8	1	5[O], 2[C], 1[P],
SER	38	OG	2	1	2[O],
LYS	39	NZ	18	1	5[C], 2[P], 1[N], 10[O],
LYS	39	CD	11	1	6[O], 1[P], 4[C],
LYS	39	CG	11	1	1[P], 5[C], 5[O],
LYS	39	CE	15	1	5[C], 2[P], 8[O],
CYS	40	SG	5	1	1[C], 3[O], 1[N],
LEU	60	CD1	4	1	2[N], 2[C],
LEU	60	CD2	5	1	2[N], 3[C],
LEU	60	CG	7	1	3[N], 4[C],
ASP	61	OD1	10	1	5[C], 5[N],
ASP	61	OD2	8	1	4[C], 4[N],
ASP	61	CG	8	1	4[N], 4[C],
ASP	63	OD2	10	1	5[N], 5[C],
ASP	63	OD1	9	1	5[C], 4[N],
ASP	63	CG	10	1	5[C], 5[N],
LYS	64	CG	2	1	2[N],
GLU	67	OE1	2	1	1[C], 1[N],
GLU	67	CD	1	1	1[N],
GLU	67	OE2	1	1	1[N],
VAL	68	CG2	2	1	1[C], 1[N],
ASN	82	ND2	1	1	1[O],
ASN	82	OD1	12	1	7[C], 3[O], 2[N],
ASN	82	CG	2	1	1[C], 1[O],
VAL	83	CG2	10	1	4[C], 6[O],
VAL	83	CG1	11	1	4[C], 1[P], 1[N], 5[O],
LEU	85	CG	36	1	13[O], 5[N], 15[C], 3[P],
LEU	85	CD1	32	1	5[N], 11[O], 3[P], 13[C],
LEU	85	CD2	36	1	4[N], 14[O], 3[P], 15[C],
PRO	86	CD	16	1	1[N], 6[O], 1[P], 8[C],
PRO	86	CG	10	1	6[C], 3[O], 1[N],
TYR	87	CZ	1	1	1[O],
TYR	87	CG	5	1	2[N], 1[O], 2[C],
TYR	87	CD2	7	1	3[C], 1[O], 3[N],
TYR	87	CE2	5	1	1[O], 2[N], 2[C],
GLN	88	NE2	13	1	7[C], 5[N], 1[O],
GLN	88	OE1	18	1	3[O], 5[N], 10[C],
GLN	88	CD	15	1	3[O], 5[N], 7[C],
GLN	88	CG	12	1	5[N], 1[O], 6[C],
ASP	89	OD1	3	1	2[O], 1[C],
ASP	89	CG	2	1	2[O],
ASP	89	OD2	2	1	2[O],
ILE	92	CG1	3	1	1[N], 2[C],
ILE	92	CD1	7	1	3[N], 4[C],
ASP	105	OD1	1	1	1[O],
THR	106	CG2	17	1	5[O], 2[N], 10[C],
THR	106	OG1	20	1	6[O], 2[N], 1[P], 11[C],
ASN	108	OD1	1	1	1[O],
GLU	112	OE1	2	1	2[N],
GLU	112	CD	2	1	2[N],
GLU	112	OE2	5	1	2[N], 3[C],
PHE	161	CD1	3	1	1[C], 1[N], 1[O],
PHE	161	CD2	3	1	1[O], 1[N], 1[C],
PHE	161	CG	4	1	2[C], 1[N], 1[O],
PHE	161	CE1	1	1	1[N],
ASP	162	OD2	6	1	1[N], 1[O], 4[C],
ASP	162	CG	7	1	1[O], 1[N], 5[C],
ASP	162	OD1	9	1	6[C], 1[O], 2[N],
PRO	163	CG	9	1	2[N], 2[O], 5[C],
PRO	163	CD	12	1	2[O], 2[N], 8[C],
THR	166	OG1	2	1	1[O], 1[N],
THR	166	CG2	1	1	1[N],
ASP	188	OD2	5	1	1[N], 4[C],
ASP	188	CG	1	1	1[N],
ASP	188	OD1	1	1	1[N],
PHE	202	CE1	10	1	6[C], 1[P], 2[O], 1[N],
PHE	202	CZ	5	1	1[O], 4[C],
PHE	202	CD1	15	1	5[O], 1[N], 2[P], 7[C],
PHE	202	CG	8	1	3[O], 4[C], 1[P],
PHE	202	CE2	4	1	3[C], 1[O],
PHE	202	CD2	3	1	2[C], 1[O],
ASN	203	CG	2	1	2[O],
ASN	203	OD1	1	1	1[O],
ASN	203	ND2	3	1	2[O], 1[P],
ILE	206	CG2	4	1	3[C], 1[O],
ILE	206	CG1	6	1	4[C], 2[O],
ILE	206	CD1	17	1	7[C], 2[P], 1[N], 7[O],
GLU	210	OE2	2	1	2[C],
HIS	250	CD2	5	1	1[O], 1[N], 3[C],
HIS	250	ND1	3	1	1[N], 2[C],
HIS	250	CG	2	1	1[N], 1[C],
HIS	250	CE1	7	1	1[N], 1[O], 5[C],
HIS	250	NE2	7	1	1[O], 1[N], 5[C],
GLU	251	OE1	9	1	2[O], 2[N], 5[C],
GLU	251	CD	10	1	6[C], 2[O], 2[N],
GLU	251	OE2	14	1	2[N], 3[O], 9[C],
GLU	251	CG	3	1	1[C], 2[O],
GLU	252	OE2	3	1	1[N], 1[O], 1[C],
GLU	252	CD	3	1	1[O], 1[N], 1[C],
GLU	252	OE1	3	1	1[C], 1[N], 1[O],
PHE	268	CZ	1	1	1[N],
PHE	268	CE1	1	1	1[N],
MET	270	CE	1	1	1[C],
ILE	327	CG1	1	1	1[N],
ILE	327	CD1	3	1	2[C], 1[N],
ILE	327	CG2	1	1	1[N],
GLN	360	OE1	1	1	1[O],
GLN	360	CD	1	1	1[O],
ILE	362	CG1	2	1	2[C],
ILE	362	CD1	2	1	2[C],
ILE	362	CG2	11	1	6[C], 1[P], 2[O], 2[N],
SER	363	OG	11	1	6[O], 2[P], 3[C],
THR	365	OG1	6	1	4[C], 1[N], 1[O],
THR	366	CG2	20	1	6[O], 2[N], 1[P], 11[C],
THR	366	OG1	18	1	11[C], 2[N], 5[O],
PRO	369	CG	3	1	1[C], 1[N], 1[O],
PRO	369	CD	1	1	1[O],
Total = 124


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