Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: 39S_A_6(4QQU) / Model_10(4QQU/A) = [8.9]	Download	1560.10	15.32	MSTTIIGFPRLGEFRELKFTTEKYFRKEISEEELLAAAKDLRAKHWNIVKEKGITEIPSNDFSHYDNFLDAAFLFNVVPASVQNLDLSDLERYFALGRGYQGEKGDVRALPMKKWFNTNYHYIVPKFEKDTQVKLAGHKIFDEFQEAKELGLNTRPVLVGPFTFLQLSDFEEGVKADDFVDSFVAAYQEVFAKLADLGATRIQLDEAALVKDLTAEEKALFLNLYNKLLADKKGLEVLFQTYFGDVRDVYADLVNLPVDAIGLDFVEGKKTLELVKGGFPADKTLYVGIVNGKNIWRNNYEKSLTVLEQIPAENIVLTSSCSLLHVPFTTANEEFEPALLNHFAFAVEKLDEIRDLDAIRNGQGSEALAANKELFATERVGENAELRARIAGLTDADYTRLPAFAEREAIQEEAFKLPALPTTTIGSFPQTKEVRAKRLAYRKGELSQKEYDAFLAETIDEWIKWQEDIDFDVLVHGEFERNDMVEYFGQNLSGYLFSKNGWVQSYGMRGVKPPIIWGDVTRLNPITVKWSSYAQSRTNKPVKGMLTGPVTILNWSFPREDISIKDSTLQIALAIKDEVLDLEAAGVKIIQIDEAALREKLPLRRSDWYEDYLDWAIPAFRLVHSTVAPDTQIHTHMCYSEFTDIIPAIDNMDADVISFEASRSNLEILDELKAKNFQTEVGPGVYDIHSPRVPNEGEIDNTIEAILAKVPSKKVWINPDCGLKTRGIPETKESLIRLVEAAKAAREKL
Complex: THG_A_9(1U22) / Model_17(1U22/A) = [5.4]	Download	1753.97	27.30	MSTTIIGFPRLGEFRELKFTTEKYFRKEISEEELLAAAKDLRAKHWNIVKEKGITEIPSNDFSHYDNFLDAAFLFNVVPASVQNLDLSDLERYFALGRGYQGEKGDVRALPMKKWFNTNYHYIVPKFEKDTQVKLAGHKIFDEFQEAKELGLNTRPVLVGPFTFLQLSDFEEGVKADDFVDSFVAAYQEVFAKLADLGATRIQLDEAALVKDLTAEEKALFLNLYNKLLADKKGLEVLFQTYFGDVRDVYADLVNLPVDAIGLDFVEGKKTLELVKGGFPADKTLYVGIVNGKNIWRNNYEKSLTVLEQIPAENIVLTSSCSLLHVPFTTANEEFEPALLNHFAFAVEKLDEIRDLDAIRNGQGSEALAANKELFATERVGENAELRARIAGLTDADYTRLPAFAEREAIQEEAFKLPALPTTTIGSFPQTKEVRAKRLAYRKGELSQKEYDAFLAETIDEWIKWQEDIDFDVLVHGEFERNDMVEYFGQNLSGYLFSKNGWVQSYGMRGVKPPIIWGDVTRLNPITVKWSSYAQSRTNKPVKGMLTGPVTILNWSFPREDISIKDSTLQIALAIKDEVLDLEAAGVKIIQIDEAALREKLPLRRSDWYEDYLDWAIPAFRLVHSTVAPDTQIHTHMCYSEFTDIIPAIDNMDADVISFEASRSNLEILDELKAKNFQTEVGPGVYDIHSPRVPNEGEIDNTIEAILAKVPSKKVWINPDCGLKTRGIPETKESLIRLVEAAKAAREKL
Complex: HCS_A_3(4L5Z) / Model_6(4L5Z/A) = [5.0]	Download	413.11	7.73	MSTTIIGFPRLGEFRELKFTTEKYFRKEISEEELLAAAKDLRAKHWNIVKEKGITEIPSNDFSHYDNFLDAAFLFNVVPASVQNLDLSDLERYFALGRGYQGEKGDVRALPMKKWFNTNYHYIVPKFEKDTQVKLAGHKIFDEFQEAKELGLNTRPVLVGPFTFLQLSDFEEGVKADDFVDSFVAAYQEVFAKLADLGATRIQLDEAALVKDLTAEEKALFLNLYNKLLADKKGLEVLFQTYFGDVRDVYADLVNLPVDAIGLDFVEGKKTLELVKGGFPADKTLYVGIVNGKNIWRNNYEKSLTVLEQIPAENIVLTSSCSLLHVPFTTANEEFEPALLNHFAFAVEKLDEIRDLDAIRNGQGSEALAANKELFATERVGENAELRARIAGLTDADYTRLPAFAEREAIQEEAFKLPALPTTTIGSFPQTKEVRAKRLAYRKGELSQKEYDAFLAETIDEWIKWQEDIDFDVLVHGEFERNDMVEYFGQNLSGYLFSKNGWVQSYGMRGVKPPIIWGDVTRLNPITVKWSSYAQSRTNKPVKGMLTGPVTILNWSFPREDISIKDSTLQIALAIKDEVLDLEAAGVKIIQIDEAALREKLPLRRSDWYEDYLDWAIPAFRLVHSTVAPDTQIHTHMCYSEFTDIIPAIDNMDADVISFEASRSNLEILDELKAKNFQTEVGPGVYDIHSPRVPNEGEIDNTIEAILAKVPSKKVWINPDCGLKTRGIPETKESLIRLVEAAKAAREKL
Complex: C2F_A_9(1U1J) / Model_15(1U1J/A) = [4.5]	Download	1838.94	22.67	MSTTIIGFPRLGEFRELKFTTEKYFRKEISEEELLAAAKDLRAKHWNIVKEKGITEIPSNDFSHYDNFLDAAFLFNVVPASVQNLDLSDLERYFALGRGYQGEKGDVRALPMKKWFNTNYHYIVPKFEKDTQVKLAGHKIFDEFQEAKELGLNTRPVLVGPFTFLQLSDFEEGVKADDFVDSFVAAYQEVFAKLADLGATRIQLDEAALVKDLTAEEKALFLNLYNKLLADKKGLEVLFQTYFGDVRDVYADLVNLPVDAIGLDFVEGKKTLELVKGGFPADKTLYVGIVNGKNIWRNNYEKSLTVLEQIPAENIVLTSSCSLLHVPFTTANEEFEPALLNHFAFAVEKLDEIRDLDAIRNGQGSEALAANKELFATERVGENAELRARIAGLTDADYTRLPAFAEREAIQEEAFKLPALPTTTIGSFPQTKEVRAKRLAYRKGELSQKEYDAFLAETIDEWIKWQEDIDFDVLVHGEFERNDMVEYFGQNLSGYLFSKNGWVQSYGMRGVKPPIIWGDVTRLNPITVKWSSYAQSRTNKPVKGMLTGPVTILNWSFPREDISIKDSTLQIALAIKDEVLDLEAAGVKIIQIDEAALREKLPLRRSDWYEDYLDWAIPAFRLVHSTVAPDTQIHTHMCYSEFTDIIPAIDNMDADVISFEASRSNLEILDELKAKNFQTEVGPGVYDIHSPRVPNEGEIDNTIEAILAKVPSKKVWINPDCGLKTRGIPETKESLIRLVEAAKAAREKL
Consensus [pKd Mean = 5.95]	-	1391 (s=573)	18 (s=7)	MSTTIIGFPRLGEFRELKFTTEKYFRKEISEEELLAAAKDLRAKHWNIVKEKGITEIPSNDFSHYDNFLDAAFLFNVVPASVQNLDLSDLERYFALGRGYQGEKGDVRALPMKKWFNTNYHYIVPKFEKDTQVKLAGHKIFDEFQEAKELGLNTRPVLVGPFTFLQLSDFEEGVKADDFVDSFVAAYQEVFAKLADLGATRIQLDEAALVKDLTAEEKALFLNLYNKLLADKKGLEVLFQTYFGDVRDVYADLVNLPVDAIGLDFVEGKKTLELVKGGFPADKTLYVGIVNGKNIWRNNYEKSLTVLEQIPAENIVLTSSCSLLHVPFTTANEEFEPALLNHFAFAVEKLDEIRDLDAIRNGQGSEALAANKELFATERVGENAELRARIAGLTDADYTRLPAFAEREAIQEEAFKLPALPTTTIGSFPQTKEVRAKRLAYRKGELSQKEYDAFLAETIDEWIKWQEDIDFDVLVHGEFERNDMVEYFGQNLSGYLFSKNGWVQSYGMRGVKPPIIWGDVTRLNPITVKWSSYAQSRTNKPVKGMLTGPVTILNWSFPREDISIKDSTLQIALAIKDEVLDLEAAGVKIIQIDEAALREKLPLRRSDWYEDYLDWAIPAFRLVHSTVAPDTQIHTHMCYSEFTDIIPAIDNMDADVISFEASRSNLEILDELKAKNFQTEVGPGVYDIHSPRVPNEGEIDNTIEAILAKVPSKKVWINPDCGLKTRGIPETKESLIRLVEAAKAAREKL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	11	CD1	3	4	3[O],
PHE	14	CG	1	4	1[O],
PHE	14	CE2	1	4	1[O],
PHE	14	CD2	1	4	1[O],
ARG	15	NE	22	4	1[N], 12[C], 9[O],
ARG	15	CZ	36	4	2[N], 21[C], 13[O],
ARG	15	CD	21	4	9[O], 1[N], 11[C],
ARG	15	CG	10	4	3[C], 7[O],
LYS	18	CG	14	4	6[O], 8[C],
LYS	18	CE	35	4	20[C], 3[N], 12[O],
LYS	18	NZ	38	4	4[N], 21[C], 13[O],
LYS	18	CD	18	4	2[N], 9[C], 7[O],
PHE	19	CD2	4	4	4[O],
PHE	19	CE1	14	4	6[C], 8[O],
PHE	19	CE2	13	4	6[O], 6[C], 1[N],
PHE	19	CD1	3	4	3[O],
PHE	19	CZ	18	4	8[C], 1[N], 9[O],
GLU	22	CG	4	4	2[O], 2[C],
GLU	22	OE2	19	4	9[C], 1[N], 9[O],
GLU	22	CD	13	4	6[C], 7[O],
GLU	22	OE1	16	4	1[N], 8[C], 7[O],
MET	112	SD	7	4	2[N], 5[C],
MET	112	CE	21	4	5[N], 16[C],
MET	112	CG	2	4	2[C],
LYS	114	CE	12	4	6[N], 6[C],
LYS	114	CG	4	4	2[N], 2[C],
LYS	114	CD	7	4	5[C], 2[N],
LYS	114	NZ	16	4	7[N], 9[C],
ASN	119	ND2	36	4	21[C], 14[N], 1[O],
ASN	119	CG	38	4	15[N], 22[C], 1[O],
ASN	119	OD1	40	4	2[O], 22[C], 16[N],
HIS	121	NE2	35	4	26[C], 9[N],
HIS	121	CE1	46	4	32[C], 14[N],
HIS	121	CD2	25	4	16[C], 9[N],
HIS	121	ND1	37	4	28[C], 9[N],
HIS	121	CG	28	4	19[C], 9[N],
THR	424	OG1	1	4	1[O],
ILE	425	CD1	5	4	1[O], 3[C], 1[N],
ILE	425	CG2	8	4	1[N], 4[C], 2[O], 1[S],
ILE	425	CG1	8	4	1[N], 4[C], 1[S], 2[O],
SER	427	OG	11	4	5[C], 1[N], 1[S], 4[O],
PHE	428	CD2	1	4	1[O],
PHE	428	CE2	1	4	1[O],
GLN	430	CD	22	4	12[C], 3[N], 7[O],
GLN	430	NE2	22	4	7[O], 13[C], 2[N],
GLN	430	OE1	24	4	8[O], 3[N], 13[C],
GLN	430	CG	19	4	2[N], 11[C], 6[O],
LYS	432	CE	9	4	3[O], 5[C], 1[N],
LYS	432	CG	9	4	1[N], 5[C], 3[O],
LYS	432	CD	4	4	2[C], 2[O],
LYS	432	NZ	11	4	6[C], 1[N], 4[O],
VAL	434	CG2	1	4	1[O],
VAL	434	CG1	6	4	2[O], 3[C], 1[N],
ARG	435	NE	28	4	9[O], 3[N], 16[C],
ARG	435	CG	25	4	8[O], 2[N], 15[C],
ARG	435	CZ	25	4	8[O], 3[N], 14[C],
ARG	435	CD	28	4	10[O], 15[C], 3[N],
ARG	438	CG	8	4	2[O], 2[N], 4[C],
ARG	438	NE	13	4	2[N], 7[C], 4[O],
ARG	438	CZ	11	4	1[N], 7[C], 3[O],
ARG	438	CD	11	4	3[O], 2[N], 6[C],
LEU	439	CD2	13	4	5[O], 7[C], 1[N],
LEU	439	CD1	14	4	1[N], 7[C], 6[O],
LEU	439	CG	14	4	7[C], 1[N], 6[O],
ARG	442	CZ	2	4	1[C], 1[O],
ARG	442	CD	2	4	2[O],
ARG	442	NE	1	4	1[O],
LYS	443	CE	7	4	2[O], 4[C], 1[N],
LYS	443	NZ	9	4	5[C], 1[N], 3[O],
LYS	443	CD	2	4	2[C],
VAL	475	CG2	1	4	1[O],
VAL	475	CG1	2	4	1[N], 1[O],
GLU	478	CD	8	4	4[C], 1[N], 3[O],
GLU	478	OE2	9	4	3[O], 1[S], 4[C], 1[N],
GLU	478	OE1	11	4	1[S], 3[O], 2[N], 5[C],
GLU	478	CG	7	4	2[O], 4[C], 1[N],
ARG	481	NE	1	4	1[N],
ARG	481	CZ	2	4	1[C], 1[N],
ARG	481	CD	2	4	1[N], 1[C],
ASN	482	ND2	10	4	6[C], 1[N], 3[O],
ASN	482	OD1	9	4	3[O], 1[N], 5[C],
ASN	482	CG	10	4	1[N], 6[C], 3[O],
ASP	483	CG	44	4	7[O], 23[C], 14[N],
ASP	483	OD1	54	4	7[O], 16[N], 31[C],
ASP	483	OD2	37	4	20[C], 12[N], 5[O],
MET	484	CE	26	4	4[O], 1[S], 8[N], 13[C],
MET	484	CG	28	4	8[N], 15[C], 4[O], 1[S],
MET	484	SD	29	4	8[N], 16[C], 4[O], 1[S],
VAL	485	CG2	28	4	3[O], 14[C], 11[N],
VAL	485	CG1	16	4	2[O], 5[C], 9[N],
GLU	486	OE2	19	4	9[C], 7[N], 3[O],
GLU	486	CG	16	4	6[N], 7[C], 3[O],
GLU	486	OE1	15	4	8[C], 4[N], 3[O],
GLU	486	CD	17	4	8[C], 6[N], 3[O],
GLN	490	NE2	1	4	1[O],
PHE	497	CE2	1	4	1[N],
LYS	499	CE	4	4	2[C], 2[O],
LYS	499	NZ	1	4	1[O],
LYS	499	CD	1	4	1[O],
LYS	499	CG	3	4	1[C], 2[O],
ASN	500	OD1	4	4	2[O], 2[C],
ASN	500	CG	3	4	2[O], 1[C],
ASN	500	ND2	3	4	2[O], 1[C],
TRP	502	CE3	37	4	12[O], 22[C], 3[N],
TRP	502	CE2	34	4	19[C], 3[N], 12[O],
TRP	502	CG	14	4	8[O], 6[C],
TRP	502	CD2	31	4	11[O], 17[C], 3[N],
TRP	502	NE1	22	4	8[O], 2[N], 12[C],
TRP	502	CZ2	38	4	14[O], 20[C], 4[N],
TRP	502	CZ3	49	4	5[N], 28[C], 16[O],
TRP	502	CD1	12	4	8[O], 4[C],
VAL	503	CG1	1	4	1[N],
VAL	503	CG2	1	4	1[N],
GLN	504	CG	1	4	1[O],
SER	505	OG	63	4	41[C], 18[N], 4[O],
TYR	506	CG	31	4	6[N], 24[C], 1[O],
TYR	506	CD1	31	4	2[O], 23[C], 6[N],
TYR	506	CD2	44	4	4[O], 7[N], 33[C],
TYR	506	CE2	45	4	5[O], 6[N], 34[C],
TYR	506	CE1	37	4	7[N], 25[C], 5[O],
TYR	506	CZ	42	4	6[O], 29[C], 7[N],
MET	508	CE	4	4	2[O], 2[C],
MET	508	CG	16	4	1[N], 8[C], 7[O],
MET	508	SD	6	4	4[O], 2[C],
ARG	509	CG	53	4	36[C], 6[N], 11[O],
ARG	509	CZ	40	4	26[C], 3[N], 11[O],
ARG	509	NE	45	4	3[N], 31[C], 11[O],
ARG	509	CD	50	4	35[C], 4[N], 11[O],
VAL	511	CG2	60	4	18[N], 35[C], 7[O],
VAL	511	CG1	92	4	22[N], 57[C], 13[O],
LYS	512	CE	15	4	8[C], 2[N], 5[O],
LYS	512	CD	5	4	2[O], 3[C],
LYS	512	CG	3	4	1[O], 2[C],
LYS	512	NZ	15	4	5[O], 8[C], 2[N],
PRO	513	CG	14	4	8[N], 6[C],
PRO	513	CD	11	4	4[C], 7[N],
PRO	514	CG	5	4	3[N], 2[C],
PRO	514	CD	11	4	7[N], 4[C],
MET	545	CG	7	4	2[O], 1[N], 4[C],
MET	545	SD	8	4	1[N], 4[C], 1[S], 2[O],
MET	545	CE	6	4	2[O], 3[C], 1[N],
THR	547	CG2	2	4	1[N], 1[S],
THR	547	OG1	6	4	3[C], 2[N], 1[S],
THR	551	CG2	24	4	11[N], 10[C], 2[O], 1[S],
THR	551	OG1	1	4	1[S],
ASN	554	ND2	2	4	2[N],
TRP	555	CZ3	53	4	18[N], 31[C], 3[O], 1[S],
TRP	555	CE2	48	4	3[O], 18[N], 27[C],
TRP	555	NE1	45	4	25[C], 18[N], 2[O],
TRP	555	CD2	47	4	3[O], 26[C], 18[N],
TRP	555	CG	40	4	17[N], 20[C], 3[O],
TRP	555	CZ2	51	4	29[C], 18[N], 3[O], 1[S],
TRP	555	CD1	39	4	2[O], 16[N], 21[C],
TRP	555	CE3	46	4	3[O], 1[S], 25[C], 17[N],
SER	556	OG	2	4	2[N],
GLN	591	CD	5	4	1[N], 3[C], 1[O],
GLN	591	NE2	8	4	2[O], 1[S], 1[N], 4[C],
GLN	591	OE1	4	4	1[N], 2[C], 1[O],
GLN	591	CG	3	4	2[C], 1[N],
ASP	593	CG	8	4	1[S], 2[O], 4[C], 1[N],
ASP	593	OD1	8	4	2[O], 1[S], 4[C], 1[N],
ASP	593	OD2	9	4	1[N], 4[C], 3[O], 1[S],
GLU	599	CD	13	4	8[C], 5[N],
GLU	599	OE2	13	4	10[C], 3[N],
GLU	599	OE1	16	4	7[N], 9[C],
GLU	599	CG	14	4	8[C], 6[N],
HIS	636	NE2	12	4	2[O], 1[S], 2[N], 7[C],
HIS	636	CD2	12	4	2[O], 1[S], 2[N], 7[C],
HIS	636	CE1	9	4	2[O], 1[S], 2[N], 4[C],
HIS	636	CG	8	4	1[N], 4[C], 2[O], 1[S],
HIS	636	ND1	7	4	1[S], 1[O], 4[C], 1[N],
CYS	638	SG	17	4	11[C], 4[N], 1[S], 1[O],
TYR	639	CZ	8	4	5[C], 3[N],
TYR	639	CD1	6	4	3[C], 3[N],
TYR	639	CG	8	4	5[C], 3[N],
TYR	639	CE1	5	4	2[N], 3[C],
TYR	639	CE2	12	4	1[O], 8[C], 3[N],
TYR	639	CD2	12	4	8[C], 4[N],
SER	640	OG	1	4	1[C],
SER	658	OG	1	4	1[C],
ILE	688	CG1	1	4	1[O],
ILE	688	CD1	6	4	1[O], 1[N], 4[C],
HIS	689	CG	7	4	5[C], 2[N],
HIS	689	NE2	18	4	13[C], 3[N], 2[O],
HIS	689	ND1	12	4	1[O], 9[C], 2[N],
HIS	689	CD2	9	4	2[N], 7[C],
HIS	689	CE1	18	4	3[N], 13[C], 2[O],
CYS	721	SG	22	4	1[S], 3[O], 5[N], 13[C],
LEU	723	CD1	1	4	1[O],
LEU	723	CG	2	4	2[O],
LYS	724	NZ	32	4	8[O], 18[C], 6[N],
LYS	724	CD	32	4	5[N], 21[C], 6[O],
LYS	724	CE	27	4	6[O], 4[N], 17[C],
LYS	724	CG	20	4	4[O], 13[C], 3[N],
THR	725	OG1	11	4	2[O], 1[N], 8[C],
THR	725	CG2	25	4	7[O], 3[N], 15[C],
Total = 196


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