Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: ATP_J_5(4YMV) / Model_17(4YMV/J) = [5.4]	Download	950.84	-5.31	MEPLIVIKGAKKIIRNKTILHLDRFTADAGDLVTVVGESGAGKSTLLNILGLNDQFSSGQFYLFDQETKQLTGREKRLIKRNTISFLFQDFGLIEYETIDFNLDIGLKFSNLNVSDKRTAKYEALKKVNINKKLSTPIYTLSGGEKQRIACARVLLKNSKIILADEPTGSLDKRNKDKVVEILSQQASQGTLVIVVTHDPYLTKIGNKKIML
Complex: ANP_J_5(3C41) / Model_8(3C41/J) = [5.1]	Download	740.54	-3.29	MEPLIVIKGAKKIIRNKTILHLDRFTADAGDLVTVVGESGAGKSTLLNILGLNDQFSSGQFYLFDQETKQLTGREKRLIKRNTISFLFQDFGLIEYETIDFNLDIGLKFSNLNVSDKRTAKYEALKKVNINKKLSTPIYTLSGGEKQRIACARVLLKNSKIILADEPTGSLDKRNKDKVVEILSQQASQGTLVIVVTHDPYLTKIGNKKIML
Complex: AT4_B_6(2OLK) / Model_32(2OLK/B) = [3.9]	Download	760.46	7.08	MEPLIVIKGAKKIIRNKTILHLDRFTADAGDLVTVVGESGAGKSTLLNILGLNDQFSSGQFYLFDQETKQLTGREKRLIKRNTISFLFQDFGLIEYETIDFNLDIGLKFSNLNVSDKRTAKYEALKKVNINKKLSTPIYTLSGGEKQRIACARVLLKNSKIILADEPTGSLDKRNKDKVVEILSQQASQGTLVIVVTHDPYLTKIGNKKIML
Complex: ADP_B_6(2Q0H) / Model_26(2Q0H/B) = [3.8]	Download	517.84	2.09	MEPLIVIKGAKKIIRNKTILHLDRFTADAGDLVTVVGESGAGKSTLLNILGLNDQFSSGQFYLFDQETKQLTGREKRLIKRNTISFLFQDFGLIEYETIDFNLDIGLKFSNLNVSDKRTAKYEALKKVNINKKLSTPIYTLSGGEKQRIACARVLLKNSKIILADEPTGSLDKRNKDKVVEILSQQASQGTLVIVVTHDPYLTKIGNKKIML
Complex: AGS_B_6(3C4J) / Model_25(3C4J/B) = [3.1]	Download	785.12	4.57	MEPLIVIKGAKKIIRNKTILHLDRFTADAGDLVTVVGESGAGKSTLLNILGLNDQFSSGQFYLFDQETKQLTGREKRLIKRNTISFLFQDFGLIEYETIDFNLDIGLKFSNLNVSDKRTAKYEALKKVNINKKLSTPIYTLSGGEKQRIACARVLLKNSKIILADEPTGSLDKRNKDKVVEILSQQASQGTLVIVVTHDPYLTKIGNKKIML
Consensus [pKd Mean = 4.26]	-	750 (s=138)	1 (s=4)	MEPLIVIKGAKKIIRNKTILHLDRFTADAGDLVTVVGESGAGKSTLLNILGLNDQFSSGQFYLFDQETKQLTGREKRLIKRNTISFLFQDFGLIEYETIDFNLDIGLKFSNLNVSDKRTAKYEALKKVNINKKLSTPIYTLSGGEKQRIACARVLLKNSKIILADEPTGSLDKRNKDKVVEILSQQASQGTLVIVVTHDPYLTKIGNKKIML

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	35	CG1	10	5	9[O], 1[P],
GLU	38	OE1	1	5	1[O],
GLU	38	CG	4	5	4[O],
SER	39	OG	58	5	9[C], 10[P], 35[O], 2[S], 2[N],
LYS	43	CE	57	5	38[O], 3[C], 13[P], 1[N], 2[S],
LYS	43	NZ	64	5	13[P], 6[C], 42[O], 1[N], 2[S],
LYS	43	CD	53	5	13[P], 3[C], 34[O], 2[S], 1[N],
LYS	43	CG	64	5	2[S], 1[N], 42[O], 6[C], 13[P],
SER	44	OG	75	5	4[N], 2[S], 12[C], 13[P], 44[O],
THR	45	OG1	130	5	9[P], 49[C], 46[O], 25[N], 1[S],
THR	45	CG2	84	5	16[N], 39[C], 4[P], 25[O],
LEU	46	CG	1	5	1[O],
LEU	47	CG	4	5	4[O],
LEU	47	CD1	4	5	4[O],
ASN	48	CG	19	5	4[C], 1[P], 9[O], 5[N],
ASN	48	OD1	4	5	3[O], 1[C],
ASN	48	ND2	50	5	16[C], 19[O], 4[P], 11[N],
ASP	54	OD2	40	5	19[C], 4[O], 17[N],
ASP	54	CG	21	5	11[N], 10[C],
ASP	54	OD1	16	5	8[N], 8[C],
GLN	89	CG	5	5	1[S], 3[O], 1[P],
GLN	89	OE1	23	5	6[P], 1[C], 14[O], 2[S],
GLN	89	NE2	8	5	1[P], 5[O], 2[S],
GLN	89	CD	11	5	8[O], 1[P], 2[S],
ASP	90	OD2	1	5	1[O],
ASP	165	CG	37	5	8[P], 1[C], 25[O], 2[S], 1[N],
ASP	165	OD1	49	5	1[N], 2[S], 32[O], 3[C], 11[P],
ASP	165	OD2	52	5	2[S], 1[N], 33[O], 4[C], 12[P],
GLU	166	CG	28	5	2[S], 7[P], 19[O],
GLU	166	OE2	45	5	2[S], 1[N], 9[P], 1[C], 32[O],
GLU	166	CD	40	5	1[C], 9[P], 27[O], 2[S], 1[N],
GLU	166	OE1	39	5	4[C], 8[P], 24[O], 2[S], 1[N],
SER	170	OG	1	5	1[O],
VAL	196	CG1	39	5	2[C], 25[O], 9[P], 1[N], 2[S],
VAL	196	CG2	24	5	1[S], 1[C], 6[P], 16[O],
HIS	198	ND1	10	5	1[S], 2[P], 7[O],
HIS	198	CE1	23	5	15[O], 6[P], 2[S],
HIS	198	NE2	27	5	6[P], 19[O], 2[S],
HIS	198	CD2	17	5	1[S], 11[O], 5[P],
HIS	198	CG	10	5	1[S], 7[O], 2[P],
LEU	212	CG	6	5	6[O],
LEU	212	CD1	21	5	5[P], 1[C], 15[O],
Total = 42


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