Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: B2B_A_2(3MOW) / Model_18(3MOW/A) = [4.9]	Download	2627.93	15.14	MTSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLAETTDKVKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFETKCNNSKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQALLQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIVDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQRRIEEEQKSKRKGHEYTNIKYSLVDQTSGDQSPLPPCTPTPPCAEMREDSARVYENVGLMQQQRSFRENTREESDIFFERENTES
Complex: JZG_A_2(3O5X) / Model_17(3O5X/A) = [4.3]	Download	1432.81	13.12	MTSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLAETTDKVKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFETKCNNSKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQALLQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIVDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQRRIEEEQKSKRKGHEYTNIKYSLVDQTSGDQSPLPPCTPTPPCAEMREDSARVYENVGLMQQQRSFRENTREESDIFFERENTES
Complex: 3LU_A_2(4RDD) / Model_19(4RDD/A) = [3.8]	Download	1224.97	20.76	MTSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLAETTDKVKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFETKCNNSKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQALLQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIVDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQRRIEEEQKSKRKGHEYTNIKYSLVDQTSGDQSPLPPCTPTPPCAEMREDSARVYENVGLMQQQRSFRENTREESDIFFERENTES
Complex: 2WT_A_2(4PVG) / Model_13(4PVG/A) = [3.3]	Download	1080.62	9.48	MTSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLAETTDKVKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFETKCNNSKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQALLQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIVDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQRRIEEEQKSKRKGHEYTNIKYSLVDQTSGDQSPLPPCTPTPPCAEMREDSARVYENVGLMQQQRSFRENTREESDIFFERENTES
Consensus [pKd Mean = 4.08]	-	1591 (s=611)	14 (s=4)	MTSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLAETTDKVKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFETKCNNSKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQALLQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIVDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETLQRRIEEEQKSKRKGHEYTNIKYSLVDQTSGDQSPLPPCTPTPPCAEMREDSARVYENVGLMQQQRSFRENTREESDIFFERENTES

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	278	CD	27	4	21[C], 6[O],
ARG	278	NE	16	4	2[O], 14[C],
ARG	278	CZ	11	4	1[O], 10[C],
ARG	278	CG	24	4	22[C], 2[O],
TYR	279	CD1	47	4	8[O], 1[I], 1[N], 37[C],
TYR	279	CD2	51	4	9[O], 1[N], 1[I], 39[C], 1[S],
TYR	279	CE1	59	4	45[C], 1[N], 1[I], 11[O], 1[S],
TYR	279	CG	45	4	10[O], 33[C], 1[N], 1[I],
TYR	279	CZ	67	4	1[I], 1[N], 50[C], 14[O], 1[S],
TYR	279	CE2	61	4	1[S], 46[C], 1[N], 1[I], 12[O],
LYS	280	CG	2	4	2[C],
LYS	280	CD	1	4	1[C],
ASN	281	CG	2	4	1[C], 1[O],
ASN	281	ND2	5	4	1[O], 1[I], 3[C],
ASN	281	OD1	8	4	6[C], 2[O],
ILE	282	CG1	15	4	1[I], 12[C], 2[O],
ILE	282	CD1	39	4	8[O], 1[N], 1[I], 28[C], 1[S],
ILE	282	CG2	11	4	9[C], 2[O],
GLN	331	NE2	1	4	1[C],
LEU	334	CD2	15	4	15[C],
LEU	334	CD1	7	4	7[C],
LEU	334	CG	7	4	7[C],
GLN	335	OE1	13	4	2[O], 11[C],
GLN	335	CD	11	4	9[C], 2[O],
GLN	335	NE2	10	4	8[C], 2[O],
GLN	335	CG	11	4	9[C], 2[O],
ASN	336	CG	4	4	4[C],
ASN	336	OD1	7	4	7[C],
ASN	336	ND2	1	4	1[C],
THR	356	CG2	2	4	2[O],
THR	356	OG1	20	4	1[S], 11[O], 8[C],
THR	357	OG1	8	4	6[O], 2[C],
THR	357	CG2	31	4	17[C], 13[O], 1[S],
GLU	359	OE1	1	4	1[C],
VAL	360	CG2	2	4	2[C],
GLU	361	OE1	20	4	9[O], 10[C], 1[N],
GLU	361	CD	11	4	6[C], 5[O],
GLU	361	OE2	11	4	5[C], 6[O],
GLU	361	CG	2	4	2[O],
ARG	362	NE	36	4	6[N], 27[C], 3[O],
ARG	362	CD	43	4	3[O], 34[C], 6[N],
ARG	362	CG	22	4	3[N], 17[C], 2[O],
ARG	362	CZ	43	4	4[O], 6[N], 33[C],
LYS	364	CD	36	4	6[O], 30[C],
LYS	364	CG	37	4	6[O], 1[N], 30[C],
LYS	364	CE	41	4	33[C], 1[I], 1[N], 6[O],
LYS	364	NZ	51	4	6[O], 41[C], 3[N], 1[I],
SER	365	OG	12	4	12[C],
LYS	366	CG	26	4	8[O], 17[C], 1[N],
LYS	366	CD	49	4	1[S], 32[C], 2[N], 1[I], 13[O],
LYS	366	CE	68	4	5[N], 1[I], 44[C], 17[O], 1[S],
LYS	366	NZ	80	4	1[S], 1[I], 8[N], 51[C], 19[O],
VAL	368	CG2	10	4	10[C],
VAL	368	CG1	5	4	5[C],
TRP	427	CZ2	18	4	9[C], 9[O],
TRP	427	CE3	5	4	4[O], 1[C],
TRP	427	NE1	26	4	11[O], 14[C], 1[N],
TRP	427	CD1	17	4	7[C], 10[O],
TRP	427	CE2	18	4	9[O], 9[C],
TRP	427	CD2	10	4	4[C], 6[O],
TRP	427	CG	11	4	6[O], 5[C],
TRP	427	CZ3	4	4	3[O], 1[C],
PRO	428	CG	1	4	1[O],
PRO	428	CD	1	4	1[O],
HIS	430	CG	16	4	4[N], 9[C], 3[O],
HIS	430	CD2	25	4	3[O], 17[C], 5[N],
HIS	430	ND1	7	4	2[O], 2[N], 3[C],
HIS	430	CE1	12	4	2[O], 2[N], 8[C],
HIS	430	NE2	21	4	5[N], 14[C], 2[O],
VAL	432	CG1	12	4	5[O], 7[C],
VAL	432	CG2	1	4	1[O],
PRO	433	CD	2	4	2[O],
CYS	463	SG	45	4	14[O], 2[N], 28[C], 1[S],
SER	464	OG	62	4	2[N], 1[I], 44[C], 14[O], 1[S],
ILE	467	CG1	42	4	1[I], 2[N], 27[C], 10[O], 2[S],
ILE	467	CG2	17	4	1[S], 9[C], 7[O],
ILE	467	CD1	40	4	11[O], 2[N], 1[I], 24[C], 2[S],
ARG	469	CG	36	4	19[C], 1[N], 15[O], 1[S],
ARG	469	NE	43	4	16[O], 2[N], 24[C], 1[S],
ARG	469	CZ	41	4	1[S], 1[N], 23[C], 16[O],
ARG	469	CD	35	4	1[S], 15[O], 18[C], 1[N],
THR	470	CG2	6	4	6[O],
THR	470	OG1	15	4	9[O], 5[C], 1[S],
THR	472	OG1	16	4	9[O], 7[C],
THR	472	CG2	1	4	1[O],
PHE	473	CE1	4	4	4[O],
PHE	473	CD1	2	4	2[O],
ARG	505	NE	1	4	1[O],
MET	508	SD	1	4	1[O],
GLN	510	CD	74	4	2[S], 14[O], 53[C], 4[N], 1[I],
GLN	510	NE2	69	4	50[C], 3[N], 1[I], 13[O], 2[S],
GLN	510	CG	66	4	2[S], 14[O], 45[C], 4[N], 1[I],
GLN	510	OE1	79	4	2[S], 55[C], 1[I], 6[N], 15[O],
THR	511	CG2	69	4	1[S], 14[O], 7[N], 47[C],
THR	511	OG1	34	4	1[S], 4[N], 21[C], 8[O],
GLN	514	NE2	64	4	17[O], 40[C], 5[N], 2[S],
GLN	514	CG	34	4	10[O], 2[N], 20[C], 2[S],
GLN	514	OE1	49	4	15[O], 29[C], 3[N], 2[S],
GLN	514	CD	52	4	2[S], 15[O], 32[C], 3[N],
Total = 99


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