Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: IFL_A_3(1UZ1) / Model_13(1UZ1/A) = [3.8]	Download	455.38	24.27	MITVSRKKRGSKKMKTYTFPENFWWGSAASGPQTEGRVSDDGKGENIWDHWYELEPEKFFDQVGPEKTSQVYTKYKEDVQLMKETGHNTFRTSIQWSHLIPEGTGEINQKAVSFYRDYFTELLDNGIEPFVNLYHFDMPLPLQEKGGWLSRETVDAYVSYAAACFELFGDLVKKWFTHNEPIVPVEGGYLYQFHYPNHINMKEAVQVGYHENLASAKVIKAYHEGGHDGEIGIILNLTPSYPRDETNPEDVKAAKIADAFFNRSFLDPAVKGEFPQELIEIVKELAIMPEIHEGDLELIRENTIDLLGINYYQPRRIKAKETPINHEHSPMPDDYFDNYDMPNKKMNPYRGWEIYEKGIYDILTNTRENYGNIKCYISENGMGVEGEERFVNSEGIIEDDYRIEFVTDHLKYVHQAIQEGTNCVGYHMWTCMDNWSWTNAYKNRYGFIAVDLAQDGKRTIKKSGRWFKTVSEKNGFDA
Complex: BGC_A_2(4HZ7) / Model_86(4HZ7/A) = [3.7]	Download	504.43	29.89	MITVSRKKRGSKKMKTYTFPENFWWGSAASGPQTEGRVSDDGKGENIWDHWYELEPEKFFDQVGPEKTSQVYTKYKEDVQLMKETGHNTFRTSIQWSHLIPEGTGEINQKAVSFYRDYFTELLDNGIEPFVNLYHFDMPLPLQEKGGWLSRETVDAYVSYAAACFELFGDLVKKWFTHNEPIVPVEGGYLYQFHYPNHINMKEAVQVGYHENLASAKVIKAYHEGGHDGEIGIILNLTPSYPRDETNPEDVKAAKIADAFFNRSFLDPAVKGEFPQELIEIVKELAIMPEIHEGDLELIRENTIDLLGINYYQPRRIKAKETPINHEHSPMPDDYFDNYDMPNKKMNPYRGWEIYEKGIYDILTNTRENYGNIKCYISENGMGVEGEERFVNSEGIIEDDYRIEFVTDHLKYVHQAIQEGTNCVGYHMWTCMDNWSWTNAYKNRYGFIAVDLAQDGKRTIKKSGRWFKTVSEKNGFDA
Complex: SRT_A_24(3CMJ) / Model_82(3CMJ/A) = [3.3]	Download	218.76	32.27	MITVSRKKRGSKKMKTYTFPENFWWGSAASGPQTEGRVSDDGKGENIWDHWYELEPEKFFDQVGPEKTSQVYTKYKEDVQLMKETGHNTFRTSIQWSHLIPEGTGEINQKAVSFYRDYFTELLDNGIEPFVNLYHFDMPLPLQEKGGWLSRETVDAYVSYAAACFELFGDLVKKWFTHNEPIVPVEGGYLYQFHYPNHINMKEAVQVGYHENLASAKVIKAYHEGGHDGEIGIILNLTPSYPRDETNPEDVKAAKIADAFFNRSFLDPAVKGEFPQELIEIVKELAIMPEIHEGDLELIRENTIDLLGINYYQPRRIKAKETPINHEHSPMPDDYFDNYDMPNKKMNPYRGWEIYEKGIYDILTNTRENYGNIKCYISENGMGVEGEERFVNSEGIIEDDYRIEFVTDHLKYVHQAIQEGTNCVGYHMWTCMDNWSWTNAYKNRYGFIAVDLAQDGKRTIKKSGRWFKTVSEKNGFDA
Consensus [pKd Mean = 3.60]	-	392 (s=124)	28 (s=3)	MITVSRKKRGSKKMKTYTFPENFWWGSAASGPQTEGRVSDDGKGENIWDHWYELEPEKFFDQVGPEKTSQVYTKYKEDVQLMKETGHNTFRTSIQWSHLIPEGTGEINQKAVSFYRDYFTELLDNGIEPFVNLYHFDMPLPLQEKGGWLSRETVDAYVSYAAACFELFGDLVKKWFTHNEPIVPVEGGYLYQFHYPNHINMKEAVQVGYHENLASAKVIKAYHEGGHDGEIGIILNLTPSYPRDETNPEDVKAAKIADAFFNRSFLDPAVKGEFPQELIEIVKELAIMPEIHEGDLELIRENTIDLLGINYYQPRRIKAKETPINHEHSPMPDDYFDNYDMPNKKMNPYRGWEIYEKGIYDILTNTRENYGNIKCYISENGMGVEGEERFVNSEGIIEDDYRIEFVTDHLKYVHQAIQEGTNCVGYHMWTCMDNWSWTNAYKNRYGFIAVDLAQDGKRTIKKSGRWFKTVSEKNGFDA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
SER	30	OG	22	3	10[C], 12[O],
PRO	32	CD	3	3	3[O],
PRO	32	CG	3	3	3[O],
GLN	33	OE1	33	3	16[O], 1[N], 16[C],
GLN	33	CD	33	3	16[O], 1[N], 16[C],
GLN	33	CG	23	3	11[O], 12[C],
GLN	33	NE2	33	3	16[O], 1[N], 16[C],
ARG	91	CZ	14	3	6[C], 1[N], 7[O],
ARG	91	NE	3	3	3[O],
ASN	132	CG	1	3	1[O],
ASN	132	ND2	7	3	5[O], 2[C],
HIS	135	NE2	30	3	15[C], 1[N], 14[O],
HIS	135	ND1	26	3	13[O], 1[N], 12[C],
HIS	135	CE1	30	3	15[C], 1[N], 14[O],
HIS	135	CD2	27	3	13[C], 1[N], 13[O],
HIS	135	CG	22	3	10[O], 1[N], 11[C],
PHE	136	CE1	28	3	13[O], 1[N], 14[C],
PHE	136	CD1	25	3	12[C], 1[N], 12[O],
PHE	136	CD2	10	3	3[C], 7[O],
PHE	136	CZ	23	3	10[O], 1[N], 12[C],
PHE	136	CE2	16	3	7[C], 1[N], 8[O],
PHE	136	CG	14	3	8[O], 6[C],
ASN	179	CG	25	3	14[C], 1[N], 10[O],
ASN	179	OD1	25	3	10[O], 1[N], 14[C],
ASN	179	ND2	29	3	14[C], 1[N], 14[O],
GLU	180	OE1	33	3	16[O], 1[N], 16[C],
GLU	180	CG	26	3	14[C], 1[N], 11[O],
GLU	180	OE2	33	3	16[C], 1[N], 16[O],
GLU	180	CD	33	3	16[O], 1[N], 16[C],
VAL	183	CG2	16	3	1[N], 8[O], 7[C],
VAL	183	CG1	17	3	10[O], 1[N], 6[C],
HIS	194	NE2	5	3	1[C], 4[O],
HIS	194	ND1	2	3	2[O],
HIS	194	CE1	13	3	7[C], 1[N], 5[O],
HIS	194	CD2	1	3	1[O],
ILE	234	CG2	7	3	1[N], 4[O], 2[C],
ILE	234	CD1	3	3	3[O],
ASN	236	ND2	8	3	3[C], 5[O],
ASN	236	OD1	8	3	4[O], 1[N], 3[C],
ASN	236	CG	10	3	4[C], 5[O], 1[N],
ASN	310	CG	23	3	12[C], 1[N], 10[O],
ASN	310	ND2	24	3	13[C], 1[N], 10[O],
ASN	310	OD1	20	3	1[N], 8[O], 11[C],
TYR	312	CD2	29	3	12[O], 1[N], 16[C],
TYR	312	CG	24	3	1[N], 7[O], 16[C],
TYR	312	CE2	32	3	16[C], 1[N], 15[O],
TYR	312	CE1	33	3	16[C], 1[N], 16[O],
TYR	312	CD1	28	3	11[O], 1[N], 16[C],
TYR	312	CZ	33	3	16[C], 1[N], 16[O],
GLN	313	CD	1	3	1[O],
GLN	313	NE2	4	3	1[C], 3[O],
GLN	313	OE1	3	3	2[O], 1[C],
LYS	344	NZ	3	3	1[O], 2[C],
LYS	344	CE	1	3	1[C],
MET	346	CG	6	3	4[C], 2[O],
MET	346	SD	10	3	5[C], 5[O],
MET	346	CE	16	3	9[C], 7[O],
TRP	352	CE2	9	3	4[O], 5[C],
TRP	352	CG	3	3	2[O], 1[C],
TRP	352	NE1	4	3	2[C], 2[O],
TRP	352	CZ2	21	3	10[C], 1[N], 10[O],
TRP	352	CE3	14	3	6[O], 8[C],
TRP	352	CD2	8	3	5[C], 3[O],
TRP	352	CZ3	26	3	10[O], 1[N], 15[C],
TRP	352	CD1	2	3	2[O],
GLU	379	CG	31	3	14[O], 1[N], 16[C],
GLU	379	CD	33	3	16[C], 1[N], 16[O],
GLU	379	OE2	33	3	16[C], 1[N], 16[O],
GLU	379	OE1	32	3	15[O], 1[N], 16[C],
TRP	429	CZ2	33	3	16[C], 1[N], 16[O],
TRP	429	CD2	33	3	16[C], 1[N], 16[O],
TRP	429	CE2	33	3	16[O], 1[N], 16[C],
TRP	429	CD1	33	3	16[C], 1[N], 16[O],
TRP	429	CZ3	32	3	15[O], 1[N], 16[C],
TRP	429	CE3	33	3	16[O], 1[N], 16[C],
TRP	429	NE1	33	3	16[O], 1[N], 16[C],
TRP	429	CG	33	3	16[O], 1[N], 16[C],
THR	430	OG1	8	3	3[C], 5[O],
THR	430	CG2	24	3	11[O], 1[N], 12[C],
ASN	434	CG	17	3	9[C], 8[O],
ASN	434	ND2	19	3	8[O], 11[C],
ASN	434	OD1	21	3	10[O], 11[C],
TRP	435	CZ3	5	3	5[O],
TRP	435	CE3	6	3	6[O],
SER	436	OG	20	3	10[C], 10[O],
TRP	437	CZ2	30	3	14[C], 1[N], 15[O],
TRP	437	CD1	33	3	16[O], 1[N], 16[C],
TRP	437	CG	33	3	16[O], 1[N], 16[C],
TRP	437	CE2	33	3	16[C], 1[N], 16[O],
TRP	437	CD2	33	3	16[O], 1[N], 16[C],
TRP	437	NE1	33	3	16[C], 1[N], 16[O],
TRP	437	CE3	14	3	7[O], 7[C],
TRP	437	CZ3	13	3	7[O], 6[C],
ASN	439	ND2	5	3	2[C], 3[O],
ASN	439	CG	2	3	2[O],
ASN	443	CG	2	3	2[O],
ASN	443	ND2	4	3	2[C], 2[O],
TYR	445	CG	21	3	8[O], 13[C],
TYR	445	CZ	26	3	14[C], 1[N], 11[O],
TYR	445	CE1	28	3	15[C], 1[N], 12[O],
TYR	445	CE2	22	3	8[O], 1[N], 13[C],
TYR	445	CD2	21	3	13[C], 8[O],
TYR	445	CD1	27	3	11[O], 1[N], 15[C],
Total = 103


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