Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: NAP_A_5(1H9A) / Model_2(1H9A/A) = [11.0]	Download	1915.24	16.21	MSNEKNVLFTIFGGTGDLAQRKLYPSLFRLYRKGNLGEHFAVIGTARRPWSDEHYREVVKETIRALNPSDEEATTFASHFYYQSHDVNDSTHYQTLKELSDRLDGHYQLNGNRVYYLAMAPQFFGTIVSHLKSQNIMTKNGFNRLIIEKPFGSDYQSAFELNQQIREVFPEQDIFRIDHYLGKEMIQNISAIRFANNIFEAQWNNRYIDNIQITFGENLGVEDRGGYYDHSGALKDMVQNHILQVVALLAMEPPVAFSEKEIRTEKIKALKAIRIYNEEEVLENFVRGQYAQGELDGVQFKGYREEDKVDAQSETETFVAGKFTIDNFRWSGVPFYVRTGKRLTEKGTRINIVFKQVPVNVFKTSVDEPCDDTTLPPNVLTIYIQPTEGFSLSLNGKEVGQGFETEPIKLEFRNSAEMVENSPEAYEKLLLDALNGDGTNFSHWEEVAQSWHIVDVIRKAWDQTQPDFPNYKAGSMGPKAAFELLEKDGFEWIWQPDNWYRERGKLND
Complex: NAD_A_3(1H94) / Model_5(1H94/A) = [6.3]	Download	2192.52	16.19	MSNEKNVLFTIFGGTGDLAQRKLYPSLFRLYRKGNLGEHFAVIGTARRPWSDEHYREVVKETIRALNPSDEEATTFASHFYYQSHDVNDSTHYQTLKELSDRLDGHYQLNGNRVYYLAMAPQFFGTIVSHLKSQNIMTKNGFNRLIIEKPFGSDYQSAFELNQQIREVFPEQDIFRIDHYLGKEMIQNISAIRFANNIFEAQWNNRYIDNIQITFGENLGVEDRGGYYDHSGALKDMVQNHILQVVALLAMEPPVAFSEKEIRTEKIKALKAIRIYNEEEVLENFVRGQYAQGELDGVQFKGYREEDKVDAQSETETFVAGKFTIDNFRWSGVPFYVRTGKRLTEKGTRINIVFKQVPVNVFKTSVDEPCDDTTLPPNVLTIYIQPTEGFSLSLNGKEVGQGFETEPIKLEFRNSAEMVENSPEAYEKLLLDALNGDGTNFSHWEEVAQSWHIVDVIRKAWDQTQPDFPNYKAGSMGPKAAFELLEKDGFEWIWQPDNWYRERGKLND
Complex: NDP_A_4(1E7Y) / Model_8(1E7Y/A) = [6.1]	Download	1118.93	19.29	MSNEKNVLFTIFGGTGDLAQRKLYPSLFRLYRKGNLGEHFAVIGTARRPWSDEHYREVVKETIRALNPSDEEATTFASHFYYQSHDVNDSTHYQTLKELSDRLDGHYQLNGNRVYYLAMAPQFFGTIVSHLKSQNIMTKNGFNRLIIEKPFGSDYQSAFELNQQIREVFPEQDIFRIDHYLGKEMIQNISAIRFANNIFEAQWNNRYIDNIQITFGENLGVEDRGGYYDHSGALKDMVQNHILQVVALLAMEPPVAFSEKEIRTEKIKALKAIRIYNEEEVLENFVRGQYAQGELDGVQFKGYREEDKVDAQSETETFVAGKFTIDNFRWSGVPFYVRTGKRLTEKGTRINIVFKQVPVNVFKTSVDEPCDDTTLPPNVLTIYIQPTEGFSLSLNGKEVGQGFETEPIKLEFRNSAEMVENSPEAYEKLLLDALNGDGTNFSHWEEVAQSWHIVDVIRKAWDQTQPDFPNYKAGSMGPKAAFELLEKDGFEWIWQPDNWYRERGKLND
Consensus [pKd Mean = 7.80]	-	1742 (s=455)	17 (s=1)	MSNEKNVLFTIFGGTGDLAQRKLYPSLFRLYRKGNLGEHFAVIGTARRPWSDEHYREVVKETIRALNPSDEEATTFASHFYYQSHDVNDSTHYQTLKELSDRLDGHYQLNGNRVYYLAMAPQFFGTIVSHLKSQNIMTKNGFNRLIIEKPFGSDYQSAFELNQQIREVFPEQDIFRIDHYLGKEMIQNISAIRFANNIFEAQWNNRYIDNIQITFGENLGVEDRGGYYDHSGALKDMVQNHILQVVALLAMEPPVAFSEKEIRTEKIKALKAIRIYNEEEVLENFVRGQYAQGELDGVQFKGYREEDKVDAQSETETFVAGKFTIDNFRWSGVPFYVRTGKRLTEKGTRINIVFKQVPVNVFKTSVDEPCDDTTLPPNVLTIYIQPTEGFSLSLNGKEVGQGFETEPIKLEFRNSAEMVENSPEAYEKLLLDALNGDGTNFSHWEEVAQSWHIVDVIRKAWDQTQPDFPNYKAGSMGPKAAFELLEKDGFEWIWQPDNWYRERGKLND

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	11	CG2	5	3	1[C], 4[O],
PHE	12	CG	10	3	5[N], 5[C],
PHE	12	CD1	9	3	5[C], 4[N],
PHE	12	CD2	5	3	3[C], 2[N],
PHE	12	CE2	3	3	1[C], 2[N],
PHE	12	CE1	5	3	2[C], 3[N],
THR	15	CG2	31	3	15[O], 1[N], 13[C], 2[P],
THR	15	OG1	59	3	25[O], 6[N], 6[P], 22[C],
ASP	17	OD2	32	3	5[P], 8[C], 2[N], 17[O],
ASP	17	OD1	25	3	3[C], 5[P], 16[O], 1[N],
ASP	17	CG	32	3	5[P], 7[C], 19[O], 1[N],
LEU	18	CD1	39	3	13[O], 3[N], 2[P], 21[C],
LEU	18	CD2	42	3	3[N], 16[O], 21[C], 2[P],
LEU	18	CG	42	3	21[C], 2[P], 16[O], 3[N],
GLN	20	NE2	1	3	1[O],
GLN	20	OE1	2	3	2[O],
GLN	20	CG	2	3	2[O],
GLN	20	CD	1	3	1[O],
ARG	21	CG	3	3	1[N], 1[O], 1[C],
ARG	21	NE	3	3	1[C], 1[N], 1[O],
ARG	21	CZ	6	3	2[O], 1[N], 3[C],
ARG	21	CD	4	3	1[C], 2[O], 1[N],
LYS	22	CE	2	3	1[O], 1[C],
LYS	22	CD	3	3	1[O], 1[N], 1[C],
LYS	22	CG	6	3	1[O], 1[N], 4[C],
LEU	23	CG	6	3	4[O], 1[P], 1[C],
LEU	23	CD1	13	3	8[O], 4[C], 1[P],
LEU	23	CD2	1	3	1[O],
THR	45	OG1	15	3	6[C], 3[O], 6[N],
THR	45	CG2	13	3	1[O], 5[N], 7[C],
ARG	47	CZ	63	3	15[N], 16[O], 30[C], 2[P],
ARG	47	CG	58	3	15[O], 15[N], 26[C], 2[P],
ARG	47	CD	56	3	14[O], 15[N], 2[P], 25[C],
ARG	47	NE	62	3	17[O], 15[N], 28[C], 2[P],
ARG	48	NE	22	3	13[O], 2[P], 7[C],
ARG	48	CG	28	3	12[O], 3[N], 2[P], 11[C],
ARG	48	CD	23	3	12[O], 9[C], 2[P],
ARG	48	CZ	38	3	2[N], 18[O], 4[P], 14[C],
PRO	49	CG	1	3	1[O],
PRO	49	CD	6	3	4[O], 2[P],
TRP	50	NE1	7	3	2[P], 5[O],
TRP	50	CE2	3	3	3[O],
TRP	50	CZ2	4	3	4[O],
TRP	50	CD2	2	3	2[O],
TRP	50	CZ3	1	3	1[O],
TRP	50	CD1	7	3	5[O], 2[P],
TRP	50	CE3	1	3	1[O],
TRP	50	CG	2	3	2[O],
TYR	82	CD2	1	3	1[O],
TYR	82	CE1	10	3	8[O], 2[P],
TYR	82	CE2	5	3	5[O],
TYR	82	CZ	13	3	10[O], 1[C], 2[P],
SER	84	OG	1	3	1[O],
HIS	85	NE2	10	3	5[C], 5[N],
HIS	85	ND1	13	3	7[N], 6[C],
HIS	85	CD2	12	3	5[N], 7[C],
HIS	85	CE1	10	3	4[C], 6[N],
HIS	85	CG	11	3	6[N], 5[C],
ASP	86	OD1	32	3	15[C], 2[O], 15[N],
ASP	86	CG	28	3	14[C], 1[O], 13[N],
ASP	86	OD2	25	3	1[O], 11[N], 13[C],
VAL	87	CG2	35	3	18[C], 2[O], 15[N],
VAL	87	CG1	37	3	18[C], 4[O], 15[N],
ASN	88	CG	17	3	8[N], 9[C],
ASN	88	OD1	15	3	8[C], 7[N],
ASN	88	ND2	19	3	9[N], 10[C],
HIS	92	ND1	1	3	1[N],
TYR	93	CZ	3	3	2[N], 1[C],
TYR	93	CE1	1	3	1[N],
TYR	116	CD1	7	3	3[O], 4[C],
TYR	116	CE1	17	3	8[O], 1[N], 8[C],
TYR	116	CZ	9	3	3[O], 1[N], 5[C],
MET	119	SD	56	3	9[O], 15[N], 2[P], 30[C],
MET	119	CG	74	3	34[C], 4[P], 21[O], 15[N],
MET	119	CE	45	3	24[C], 6[O], 15[N],
PRO	121	CG	15	3	9[C], 5[O], 1[N],
PRO	121	CD	17	3	1[N], 6[O], 10[C],
PHE	123	CZ	37	3	19[C], 3[O], 15[N],
PHE	123	CD1	30	3	15[C], 15[N],
PHE	123	CD2	41	3	23[C], 15[N], 3[O],
PHE	123	CE1	31	3	15[N], 16[C],
PHE	123	CE2	46	3	6[O], 15[N], 25[C],
PHE	123	CG	34	3	2[O], 15[N], 17[C],
PHE	124	CE2	11	3	6[C], 5[O],
PHE	124	CZ	15	3	5[O], 1[N], 9[C],
PHE	124	CE1	12	3	7[C], 5[O],
PHE	124	CD1	5	3	2[C], 3[O],
PHE	124	CG	2	3	1[C], 1[O],
PHE	124	CD2	5	3	1[C], 4[O],
ILE	127	CD1	17	3	8[N], 9[C],
ILE	127	CG1	13	3	6[N], 7[C],
ILE	147	CG2	1	3	1[O],
GLU	148	OE2	37	3	22[C], 11[O], 4[N],
GLU	148	CD	38	3	1[P], 22[C], 12[O], 3[N],
GLU	148	OE1	36	3	3[N], 11[O], 21[C], 1[P],
GLU	148	CG	41	3	22[C], 2[P], 13[O], 4[N],
LYS	149	CD	28	3	18[C], 3[N], 7[O],
LYS	149	NZ	34	3	9[O], 4[N], 21[C],
LYS	149	CG	28	3	3[N], 7[O], 18[C],
LYS	149	CE	31	3	20[C], 8[O], 3[N],
PRO	150	CD	23	3	6[O], 3[N], 14[C],
PRO	150	CG	12	3	6[C], 4[O], 2[N],
ILE	177	CG2	10	3	7[C], 1[O], 2[N],
ILE	177	CG1	3	3	1[O], 2[C],
HIS	179	ND1	6	3	6[C],
HIS	179	CD2	3	3	3[C],
HIS	179	CG	5	3	5[C],
HIS	179	CE1	6	3	6[C],
HIS	179	NE2	3	3	3[C],
ARG	224	CZ	9	3	2[N], 1[O], 6[C],
ARG	224	NE	5	3	3[C], 1[N], 1[O],
ARG	224	CG	3	3	1[C], 1[N], 1[O],
ARG	224	CD	4	3	2[C], 1[O], 1[N],
TYR	227	CE2	5	3	1[N], 1[O], 3[C],
TYR	227	CD2	4	3	1[N], 1[O], 2[C],
TYR	227	CZ	6	3	4[C], 1[N], 1[O],
TYR	227	CE1	6	3	4[C], 1[N], 1[O],
TYR	227	CD1	5	3	3[C], 1[N], 1[O],
TYR	227	CG	4	3	1[O], 1[N], 2[C],
SER	231	OG	2	3	1[O], 1[N],
ASP	236	CG	3	3	1[C], 1[N], 1[O],
ASP	236	OD1	5	3	1[N], 1[O], 3[C],
ASP	236	OD2	2	3	1[C], 1[O],
ASN	240	ND2	3	3	1[O], 2[C],
ASN	240	CG	1	3	1[O],
HIS	241	CE1	3	3	2[C], 1[O],
HIS	241	NE2	5	3	4[C], 1[O],
TYR	426	CE1	16	3	11[C], 3[O], 2[N],
TYR	426	CZ	19	3	13[C], 3[N], 3[O],
TYR	426	CD1	3	3	3[C],
TYR	426	CE2	17	3	3[O], 3[N], 11[C],
TYR	426	CD2	8	3	7[C], 1[O],
Total = 132


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