Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C8_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 C8_S1
Complex: HEM_A_8(3VU3) / Model_6(3VU3/A) = [11.7]	Download	353.32	31.67	MSDKTQKQTTKIVQFEQESYVDPKGKTLTSSLGVPVSDNQNSLKIGGRGPTLLEDFLLRDKLIHFDRERIPERVVHARGFGAHGYFEAYKGNEKWTKAHFLTDTTQSTPIFVRISTVQGGRGSADVVRDVRGFSIKFYTQEGNYDLVGNNIPVFFIQDAIKFPDFVHAVKPEDPNEVPTGQSAHDTFWDFISLNTETAHMTTWVMSDRAIPRNLRSIQGFGVHTFRLINAQGKAHLVKFHWTPKQGVAQVVWDEALKLNGKDPDFHRRDLWDAIENGNYPEWELGAQIFTEEEASEWDFDVLDPTKLVPEELVPVTPLGRFVLNRNTDDFFAETEQVAFSPANIVSGIDFSNDPLLQGRLFSYTDTHLHRLGTANFNQIPINKPVCPFHTNRRGGFANHEVYKGKANYEPNSVGDNWPREVGQKEGGFSSYPEHVEASKLRIRPESFADHFSQATLHYMSLEKHEQQHIKDAYAFELSKVQDEEIRQRVVDHVLVNIDEDLATCVANELGLKPSVKPESKKQSKVKISKKLSTEAFPAPDIKQRKIAVLVHDGANATSVDAVRAWAESENAVAEVLAPTTAPVKSKDGKEITVDGRQNGEPSVTYDAIVVIDGDNLEAFKADGVAKHYVLETYKHLKSIYLLGDKESLLEYFGIEQDNAIFSSKNFEEHQDKFKKAIQNHRLWSRENVVASIPA
Consensus [pKd Mean = 11.70]	-	353 (s=0)	31 (s=0)	MSDKTQKQTTKIVQFEQESYVDPKGKTLTSSLGVPVSDNQNSLKIGGRGPTLLEDFLLRDKLIHFDRERIPERVVHARGFGAHGYFEAYKGNEKWTKAHFLTDTTQSTPIFVRISTVQGGRGSADVVRDVRGFSIKFYTQEGNYDLVGNNIPVFFIQDAIKFPDFVHAVKPEDPNEVPTGQSAHDTFWDFISLNTETAHMTTWVMSDRAIPRNLRSIQGFGVHTFRLINAQGKAHLVKFHWTPKQGVAQVVWDEALKLNGKDPDFHRRDLWDAIENGNYPEWELGAQIFTEEEASEWDFDVLDPTKLVPEELVPVTPLGRFVLNRNTDDFFAETEQVAFSPANIVSGIDFSNDPLLQGRLFSYTDTHLHRLGTANFNQIPINKPVCPFHTNRRGGFANHEVYKGKANYEPNSVGDNWPREVGQKEGGFSSYPEHVEASKLRIRPESFADHFSQATLHYMSLEKHEQQHIKDAYAFELSKVQDEEIRQRVVDHVLVNIDEDLATCVANELGLKPSVKPESKKQSKVKISKKLSTEAFPAPDIKQRKIAVLVHDGANATSVDAVRAWAESENAVAEVLAPTTAPVKSKDGKEITVDGRQNGEPSVTYDAIVVIDGDNLEAFKADGVAKHYVLETYKHLKSIYLLGDKESLLEYFGIEQDNAIFSSKNFEEHQDKFKKAIQNHRLWSRENVVASIPA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	73	NE	15	1	11[C], 4[O],
ARG	73	CZ	12	1	8[C], 4[O],
ARG	73	CG	17	1	4[O], 1[N], 12[C],
ARG	73	CD	18	1	2[N], 4[O], 12[C],
VAL	74	CG2	11	1	2[O], 1[N], 8[C],
VAL	74	CG1	9	1	8[C], 1[N],
VAL	75	CG1	15	1	11[C], 1[F], 3[N],
VAL	75	CG2	30	1	1[O], 4[N], 24[C], 1[F],
HIS	76	CE1	25	1	4[N], 2[O], 1[F], 18[C],
HIS	76	CG	26	1	4[N], 3[O], 1[F], 18[C],
HIS	76	NE2	29	1	4[N], 2[O], 1[F], 22[C],
HIS	76	ND1	22	1	3[N], 2[O], 1[F], 16[C],
HIS	76	CD2	29	1	21[C], 1[F], 3[O], 4[N],
ARG	113	CD	9	1	3[O], 6[C],
ARG	113	CG	8	1	2[O], 6[C],
ARG	113	CZ	10	1	7[C], 3[O],
ARG	113	NE	7	1	4[C], 3[O],
SER	115	OG	11	1	8[C], 1[N], 2[O],
VAL	117	CG2	12	1	1[F], 9[C], 2[N],
VAL	117	CG1	12	1	1[F], 8[C], 3[N],
VAL	130	CG1	5	1	5[C],
PHE	133	CG	1	1	1[C],
PHE	133	CD1	1	1	1[C],
SER	134	OG	18	1	12[C], 1[F], 3[O], 2[N],
LEU	146	CD2	1	1	1[C],
VAL	147	CG2	18	1	1[F], 12[C], 3[N], 2[O],
VAL	147	CG1	30	1	22[C], 1[F], 3[O], 4[N],
ASN	149	CG	15	1	1[F], 12[C], 2[N],
ASN	149	ND2	17	1	3[N], 1[F], 13[C],
ASN	149	OD1	19	1	1[F], 15[C], 3[N],
ILE	151	CG1	1	1	1[C],
PHE	154	CD1	14	1	2[N], 1[F], 11[C],
PHE	154	CG	13	1	2[N], 10[C], 1[F],
PHE	154	CZ	17	1	13[C], 1[F], 3[N],
PHE	154	CD2	14	1	2[N], 1[F], 11[C],
PHE	154	CE1	17	1	1[F], 14[C], 2[N],
PHE	154	CE2	17	1	3[N], 1[F], 13[C],
PHE	155	CD1	1	1	1[C],
ILE	156	CD1	6	1	6[C],
ILE	156	CG1	6	1	6[C],
ILE	156	CG2	1	1	1[C],
PHE	162	CD1	19	1	1[F], 14[C], 4[N],
PHE	162	CE2	23	1	1[F], 18[C], 4[N],
PHE	162	CD2	18	1	3[N], 1[F], 14[C],
PHE	162	CG	17	1	1[F], 13[C], 3[N],
PHE	162	CE1	24	1	19[C], 1[F], 4[N],
PHE	162	CZ	25	1	20[C], 1[F], 4[N],
PRO	163	CD	5	1	5[C],
PRO	163	CG	4	1	4[C],
VAL	166	CG2	10	1	1[F], 8[C], 1[N],
MET	200	SD	2	1	2[C],
MET	200	CE	4	1	4[C],
VAL	222	CG2	8	1	7[C], 1[N],
VAL	222	CG1	7	1	7[C],
HIS	223	CE1	12	1	10[C], 2[N],
HIS	223	ND1	6	1	6[C],
HIS	223	NE2	12	1	10[C], 2[N],
HIS	223	CD2	9	1	1[N], 8[C],
HIS	223	CG	6	1	6[C],
PHE	225	CZ	1	1	1[C],
PHE	225	CE2	1	1	1[C],
PRO	304	CD	1	1	1[C],
PRO	304	CG	2	1	2[C],
THR	334	CG2	3	1	1[C], 2[O],
VAL	337	CG2	3	1	1[C], 2[O],
VAL	337	CG1	5	1	3[O], 2[C],
PHE	339	CZ	5	1	2[O], 3[C],
PHE	339	CE2	8	1	5[C], 3[O],
PHE	339	CD2	13	1	9[C], 4[O],
PHE	339	CE1	5	1	3[C], 2[O],
PHE	339	CG	13	1	9[C], 4[O],
PHE	339	CD1	9	1	6[C], 3[O],
SER	340	OG	4	1	2[O], 2[C],
PRO	341	CG	22	1	4[N], 17[C], 1[F],
PRO	341	CD	26	1	19[C], 1[F], 2[O], 4[N],
ASP	353	OD2	2	1	2[C],
ASP	353	CG	1	1	1[C],
ASP	353	OD1	2	1	2[C],
LEU	355	CG	15	1	13[C], 2[N],
LEU	355	CD2	14	1	2[N], 12[C],
LEU	355	CD1	14	1	12[C], 2[N],
LEU	356	CD1	2	1	2[C],
LEU	356	CG	1	1	1[C],
ARG	359	CG	25	1	1[F], 20[C], 4[N],
ARG	359	CZ	26	1	1[F], 21[C], 4[N],
ARG	359	CD	23	1	4[N], 1[F], 18[C],
ARG	359	NE	28	1	1[F], 23[C], 4[N],
PHE	361	CD2	2	1	2[C],
PHE	361	CG	2	1	2[C],
PHE	361	CE2	2	1	2[C],
SER	362	OG	21	1	1[F], 15[C], 3[N], 2[O],
TYR	363	CG	29	1	2[O], 4[N], 22[C], 1[F],
TYR	363	CD1	32	1	4[N], 3[O], 1[F], 24[C],
TYR	363	CD2	30	1	1[F], 23[C], 4[N], 2[O],
TYR	363	CZ	38	1	1[F], 30[C], 4[N], 3[O],
TYR	363	CE2	35	1	2[O], 4[N], 28[C], 1[F],
TYR	363	CE1	37	1	1[F], 28[C], 4[N], 4[O],
ASP	365	OD2	1	1	1[C],
ASP	365	CG	1	1	1[C],
THR	366	CG2	12	1	2[O], 1[N], 9[C],
THR	366	OG1	11	1	1[N], 2[O], 8[C],
HIS	367	CG	5	1	3[C], 2[O],
HIS	367	NE2	9	1	6[C], 3[O],
HIS	367	CD2	7	1	5[C], 2[O],
HIS	367	CE1	7	1	3[O], 4[C],
HIS	367	ND1	6	1	3[C], 3[O],
ARG	370	CG	5	1	3[C], 2[O],
ARG	370	NE	12	1	3[O], 9[C],
ARG	370	CD	9	1	6[C], 3[O],
ARG	370	CZ	10	1	4[O], 6[C],
LEU	371	CD1	3	1	1[C], 2[O],
LEU	371	CD2	3	1	1[C], 2[O],
LEU	371	CG	4	1	2[O], 2[C],
PHE	376	CD1	1	1	1[O],
PHE	376	CE1	1	1	1[O],
PHE	376	CZ	1	1	1[O],
PHE	376	CG	1	1	1[O],
Total = 117


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