Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ANP_J_5(3C41) / Model_55(3C41/J) = [7.0]	Download	957.98	7.44	MKQLISLKNIFRSYRNGDQELQVLKNINLEVNEGEFVAIMGPSGSGKSTLMNTIGMLDTPTSGEYYLEGQEVAGLGEKQLAKVRNQQIGFVFQQFFLLSKLNALQNVELPLIYAGVSSSKRRKLAEEYLDKVELTERSHHLPSELSGGQKQRVAIARALVNNPSIILADEPTGALDTKTGNQIMQLLVDLNKEGKTIIMVTHEPEIAAYAKRQIVIRDGVISSDSAQLGKEEN
Complex: ATP_J_5(4YMU) / Model_14(4YMU/J) = [5.8]	Download	894.09	9.71	MKQLISLKNIFRSYRNGDQELQVLKNINLEVNEGEFVAIMGPSGSGKSTLMNTIGMLDTPTSGEYYLEGQEVAGLGEKQLAKVRNQQIGFVFQQFFLLSKLNALQNVELPLIYAGVSSSKRRKLAEEYLDKVELTERSHHLPSELSGGQKQRVAIARALVNNPSIILADEPTGALDTKTGNQIMQLLVDLNKEGKTIIMVTHEPEIAAYAKRQIVIRDGVISSDSAQLGKEEN
Complex: ADP_A_3(1F3O) / Model_3(1F3O/A) = [5.3]	Download	945.72	10.70	MKQLISLKNIFRSYRNGDQELQVLKNINLEVNEGEFVAIMGPSGSGKSTLMNTIGMLDTPTSGEYYLEGQEVAGLGEKQLAKVRNQQIGFVFQQFFLLSKLNALQNVELPLIYAGVSSSKRRKLAEEYLDKVELTERSHHLPSELSGGQKQRVAIARALVNNPSIILADEPTGALDTKTGNQIMQLLVDLNKEGKTIIMVTHEPEIAAYAKRQIVIRDGVISSDSAQLGKEEN
Complex: AGS_B_6(3C4J) / Model_35(3C4J/B) = [5.3]	Download	1719.42	13.56	MKQLISLKNIFRSYRNGDQELQVLKNINLEVNEGEFVAIMGPSGSGKSTLMNTIGMLDTPTSGEYYLEGQEVAGLGEKQLAKVRNQQIGFVFQQFFLLSKLNALQNVELPLIYAGVSSSKRRKLAEEYLDKVELTERSHHLPSELSGGQKQRVAIARALVNNPSIILADEPTGALDTKTGNQIMQLLVDLNKEGKTIIMVTHEPEIAAYAKRQIVIRDGVISSDSAQLGKEEN
Complex: AT4_B_6(2OLK) / Model_45(2OLK/B) = [4.2]	Download	956.04	22.18	MKQLISLKNIFRSYRNGDQELQVLKNINLEVNEGEFVAIMGPSGSGKSTLMNTIGMLDTPTSGEYYLEGQEVAGLGEKQLAKVRNQQIGFVFQQFFLLSKLNALQNVELPLIYAGVSSSKRRKLAEEYLDKVELTERSHHLPSELSGGQKQRVAIARALVNNPSIILADEPTGALDTKTGNQIMQLLVDLNKEGKTIIMVTHEPEIAAYAKRQIVIRDGVISSDSAQLGKEEN
Consensus [pKd Mean = 5.52]	-	1094 (s=313)	12 (s=5)	MKQLISLKNIFRSYRNGDQELQVLKNINLEVNEGEFVAIMGPSGSGKSTLMNTIGMLDTPTSGEYYLEGQEVAGLGEKQLAKVRNQQIGFVFQQFFLLSKLNALQNVELPLIYAGVSSSKRRKLAEEYLDKVELTERSHHLPSELSGGQKQRVAIARALVNNPSIILADEPTGALDTKTGNQIMQLLVDLNKEGKTIIMVTHEPEIAAYAKRQIVIRDGVISSDSAQLGKEEN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	12	NE	62	5	11[O], 31[C], 3[P], 17[N],
ARG	12	CD	50	5	26[C], 8[O], 15[N], 1[P],
ARG	12	CZ	68	5	19[O], 30[C], 16[N], 3[P],
ARG	12	CG	13	5	5[N], 5[C], 3[O],
TYR	14	CD1	86	5	2[P], 25[N], 17[O], 42[C],
TYR	14	CD2	85	5	45[C], 15[O], 25[N],
TYR	14	CG	89	5	25[N], 47[C], 17[O],
TYR	14	CE1	84	5	18[O], 39[C], 25[N], 2[P],
TYR	14	CE2	84	5	2[P], 25[N], 16[O], 41[C],
TYR	14	CZ	83	5	25[N], 2[P], 39[C], 17[O],
ARG	15	CZ	12	5	7[N], 5[C],
ARG	15	NE	12	5	5[C], 7[N],
ARG	15	CD	14	5	9[N], 5[C],
ARG	15	CG	13	5	5[C], 8[N],
ASN	16	ND2	10	5	6[C], 1[O], 3[N],
ASN	16	CG	8	5	1[O], 4[C], 3[N],
ASN	16	OD1	10	5	1[O], 5[C], 4[N],
LEU	21	CG	67	5	12[N], 17[O], 38[C],
LEU	21	CD2	55	5	9[N], 16[O], 30[C],
LEU	21	CD1	72	5	14[N], 1[P], 39[C], 18[O],
VAL	23	CG1	117	5	46[C], 45[O], 17[N], 9[P],
VAL	23	CG2	114	5	6[P], 22[N], 50[C], 36[O],
LEU	24	CD2	30	5	6[C], 19[O], 5[P],
LEU	24	CD1	6	5	6[O],
LEU	24	CG	20	5	11[O], 6[C], 3[P],
ILE	39	CG2	8	5	8[O],
PRO	42	CG	8	5	8[O],
PRO	42	CD	8	5	8[O],
SER	43	OG	55	5	34[O], 8[C], 10[P], 1[N], 2[S],
SER	45	OG	51	5	33[O], 4[C], 12[P], 1[N], 1[S],
LYS	47	CD	48	5	32[O], 13[P], 1[N], 2[S],
LYS	47	CG	60	5	41[O], 3[C], 2[S], 1[N], 13[P],
LYS	47	CE	54	5	1[C], 37[O], 13[P], 1[N], 2[S],
LYS	47	NZ	61	5	2[S], 1[N], 13[P], 4[C], 41[O],
SER	48	OG	68	5	13[P], 2[N], 2[S], 10[C], 41[O],
THR	49	OG1	135	5	50[C], 48[O], 1[S], 10[P], 26[N],
THR	49	CG2	88	5	6[P], 17[N], 39[C], 26[O],
MET	51	CG	4	5	4[O],
MET	51	SD	1	5	1[O],
ASN	52	ND2	41	5	10[N], 4[P], 11[C], 16[O],
ASN	52	CG	20	5	6[N], 2[P], 9[O], 3[C],
ASN	52	OD1	14	5	3[C], 8[O], 1[P], 2[N],
ASP	58	CG	25	5	12[N], 12[C], 1[O],
ASP	58	OD2	45	5	17[N], 1[P], 7[O], 20[C],
ASP	58	OD1	22	5	10[N], 12[C],
GLN	93	CD	9	5	2[S], 1[P], 6[O],
GLN	93	NE2	6	5	2[S], 1[P], 3[O],
GLN	93	OE1	20	5	2[S], 5[P], 13[O],
GLN	93	CG	2	5	1[S], 1[O],
ASP	169	OD2	46	5	30[O], 2[S], 1[N], 13[P],
ASP	169	OD1	37	5	2[S], 1[N], 10[P], 24[O],
ASP	169	CG	30	5	8[P], 1[N], 2[S], 19[O],
GLU	170	OE1	31	5	21[O], 2[S], 1[N], 7[P],
GLU	170	OE2	37	5	2[S], 1[N], 8[P], 26[O],
GLU	170	CD	32	5	8[P], 1[N], 2[S], 21[O],
GLU	170	CG	21	5	14[O], 5[P], 2[S],
VAL	200	CG1	37	5	9[P], 1[N], 2[S], 25[O],
VAL	200	CG2	21	5	15[O], 1[S], 5[P],
HIS	202	CE1	20	5	5[P], 2[S], 13[O],
HIS	202	CG	7	5	5[O], 1[P], 1[S],
HIS	202	CD2	14	5	4[P], 1[S], 9[O],
HIS	202	ND1	10	5	1[S], 1[P], 8[O],
HIS	202	NE2	22	5	5[P], 2[S], 15[O],
ILE	216	CG1	2	5	2[O],
ILE	216	CG2	6	5	2[P], 4[O],
ILE	216	CD1	3	5	1[P], 2[O],
ARG	217	CG	3	5	3[O],
ARG	217	CZ	3	5	3[O],
ARG	217	NE	5	5	1[P], 4[O],
ARG	217	CD	3	5	2[O], 1[P],
ASP	218	OD1	1	5	1[O],
ASP	218	CG	1	5	1[O],
Total = 72


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