Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: ATP_A_4(1XEX) / Model_22(1XEX/A) = [8.5]	Download	714.61	2.12	MYLKRIEIAGFKSFADKTVIDFENSVTAVVGPNGSGKSNITEAIRWVLGEQSAKSLRGGKMPDIIFAGSDTRKQLNIAEVTVILDNSDHYLPLEYNEISVTRRYRRTGESEFFINKQSCRLKDIQELFLDSGLGKESFSIISQGKVEAIFSSKPEDRRGIFEEAAGVLKYKQRKKKAEQKLFETEDNLSRVQDIIHELEEQLTPLAAQSEAAKEFLRLKETLTQTDVSLMVAEIKTAKKDWDNKQAQLAKFNLELGKLSESIQEQESILAKQRKENAQADRLIEKNQQVLLDLSEKLKQTEGQKDVLQERTKHTQKSSQEYQTSLAEAQKKVKHFEKLQESLMKAAAEKETEIQKAEANLIKTQQELEKYQKSTKELLAELRDQYVDLMQEQAAVGNELKYLERQYIQETAKSKQTLAKQSEVEASVDRLILQKEELTQKQAQLKSSLTETKEKLEMIQQNGKKFQEALAKEQPKMYQLMNQVQQLRARKKSLQEIQENYFGFYQGVRLVLQHKQQLSGIVGAVAELIDVPADFTLAIEAALGGAAQHVIVENEKDARQAITYLKQQRGGRATFLPLTTIKPRQLPAHILTQAAAVEGFIGIASEQVSYPDQIQTVVQNLLGTILLAKDLTSANAIAQTIRYQYRVVSLEGDVMNAGGSMTGGANKRGNQGSLFVQNQELKRLTSEFEEADKQLQAQEKKVQELQQETARLAEEQEVLRTRGEQLRFEEQEATNQLQNIINELERFEKEKQISTFETRELQQFIEDYEKQTNELKDKQTDLESQRQKIDEEIKSLSQESDQMEARRAQVQSQKAQEQADLAVLKEQFNHLQIQLRGARVQKAEATERQEAIEKQLATLTADFSDHEVTEESLEKQINELSAQRETLKAELAKAKEQRDRRQKEIDKLEAVLAERNREQKARLSEQSKLEVQKDRAEMILDNHLTYLQSEYQLTFEKASQDYQETTDIEDSRTKVSSLKEQIEKLGPVNLNSIEQYEQVSERHTFLATQRDDLLAAKNQLFETMDEMDDEVRTRFKEVFEAIRQEFKIVFPNMFGGGKAELVLTEPTDLLKTGIEIEVQPPGKKLQSLSLLSGGERALTAIALLFSIIRVCPVPFCILDEVEAALDEANVKRFGRYLSDFQDDTQFIVVTHRKGTMVAADVLYGVTMQESGVSKIVSVRMEDINEEAKINETKV
Complex: AP5_C_7(3KTA) / Model_86(3KTA/C) = [7.7]	Download	1285.42	11.71	MYLKRIEIAGFKSFADKTVIDFENSVTAVVGPNGSGKSNITEAIRWVLGEQSAKSLRGGKMPDIIFAGSDTRKQLNIAEVTVILDNSDHYLPLEYNEISVTRRYRRTGESEFFINKQSCRLKDIQELFLDSGLGKESFSIISQGKVEAIFSSKPEDRRGIFEEAAGVLKYKQRKKKAEQKLFETEDNLSRVQDIIHELEEQLTPLAAQSEAAKEFLRLKETLTQTDVSLMVAEIKTAKKDWDNKQAQLAKFNLELGKLSESIQEQESILAKQRKENAQADRLIEKNQQVLLDLSEKLKQTEGQKDVLQERTKHTQKSSQEYQTSLAEAQKKVKHFEKLQESLMKAAAEKETEIQKAEANLIKTQQELEKYQKSTKELLAELRDQYVDLMQEQAAVGNELKYLERQYIQETAKSKQTLAKQSEVEASVDRLILQKEELTQKQAQLKSSLTETKEKLEMIQQNGKKFQEALAKEQPKMYQLMNQVQQLRARKKSLQEIQENYFGFYQGVRLVLQHKQQLSGIVGAVAELIDVPADFTLAIEAALGGAAQHVIVENEKDARQAITYLKQQRGGRATFLPLTTIKPRQLPAHILTQAAAVEGFIGIASEQVSYPDQIQTVVQNLLGTILLAKDLTSANAIAQTIRYQYRVVSLEGDVMNAGGSMTGGANKRGNQGSLFVQNQELKRLTSEFEEADKQLQAQEKKVQELQQETARLAEEQEVLRTRGEQLRFEEQEATNQLQNIINELERFEKEKQISTFETRELQQFIEDYEKQTNELKDKQTDLESQRQKIDEEIKSLSQESDQMEARRAQVQSQKAQEQADLAVLKEQFNHLQIQLRGARVQKAEATERQEAIEKQLATLTADFSDHEVTEESLEKQINELSAQRETLKAELAKAKEQRDRRQKEIDKLEAVLAERNREQKARLSEQSKLEVQKDRAEMILDNHLTYLQSEYQLTFEKASQDYQETTDIEDSRTKVSSLKEQIEKLGPVNLNSIEQYEQVSERHTFLATQRDDLLAAKNQLFETMDEMDDEVRTRFKEVFEAIRQEFKIVFPNMFGGGKAELVLTEPTDLLKTGIEIEVQPPGKKLQSLSLLSGGERALTAIALLFSIIRVCPVPFCILDEVEAALDEANVKRFGRYLSDFQDDTQFIVVTHRKGTMVAADVLYGVTMQESGVSKIVSVRMEDINEEAKINETKV
Complex: AGS_B_5(5H68) / Model_105(5H68/B) = [6.9]	Download	1009.70	-1.79	MYLKRIEIAGFKSFADKTVIDFENSVTAVVGPNGSGKSNITEAIRWVLGEQSAKSLRGGKMPDIIFAGSDTRKQLNIAEVTVILDNSDHYLPLEYNEISVTRRYRRTGESEFFINKQSCRLKDIQELFLDSGLGKESFSIISQGKVEAIFSSKPEDRRGIFEEAAGVLKYKQRKKKAEQKLFETEDNLSRVQDIIHELEEQLTPLAAQSEAAKEFLRLKETLTQTDVSLMVAEIKTAKKDWDNKQAQLAKFNLELGKLSESIQEQESILAKQRKENAQADRLIEKNQQVLLDLSEKLKQTEGQKDVLQERTKHTQKSSQEYQTSLAEAQKKVKHFEKLQESLMKAAAEKETEIQKAEANLIKTQQELEKYQKSTKELLAELRDQYVDLMQEQAAVGNELKYLERQYIQETAKSKQTLAKQSEVEASVDRLILQKEELTQKQAQLKSSLTETKEKLEMIQQNGKKFQEALAKEQPKMYQLMNQVQQLRARKKSLQEIQENYFGFYQGVRLVLQHKQQLSGIVGAVAELIDVPADFTLAIEAALGGAAQHVIVENEKDARQAITYLKQQRGGRATFLPLTTIKPRQLPAHILTQAAAVEGFIGIASEQVSYPDQIQTVVQNLLGTILLAKDLTSANAIAQTIRYQYRVVSLEGDVMNAGGSMTGGANKRGNQGSLFVQNQELKRLTSEFEEADKQLQAQEKKVQELQQETARLAEEQEVLRTRGEQLRFEEQEATNQLQNIINELERFEKEKQISTFETRELQQFIEDYEKQTNELKDKQTDLESQRQKIDEEIKSLSQESDQMEARRAQVQSQKAQEQADLAVLKEQFNHLQIQLRGARVQKAEATERQEAIEKQLATLTADFSDHEVTEESLEKQINELSAQRETLKAELAKAKEQRDRRQKEIDKLEAVLAERNREQKARLSEQSKLEVQKDRAEMILDNHLTYLQSEYQLTFEKASQDYQETTDIEDSRTKVSSLKEQIEKLGPVNLNSIEQYEQVSERHTFLATQRDDLLAAKNQLFETMDEMDDEVRTRFKEVFEAIRQEFKIVFPNMFGGGKAELVLTEPTDLLKTGIEIEVQPPGKKLQSLSLLSGGERALTAIALLFSIIRVCPVPFCILDEVEAALDEANVKRFGRYLSDFQDDTQFIVVTHRKGTMVAADVLYGVTMQESGVSKIVSVRMEDINEEAKINETKV
Complex: ADP_A_3(3AUY) / Model_103(3AUY/A) = [6.0]	Download	876.36	-11.82	MYLKRIEIAGFKSFADKTVIDFENSVTAVVGPNGSGKSNITEAIRWVLGEQSAKSLRGGKMPDIIFAGSDTRKQLNIAEVTVILDNSDHYLPLEYNEISVTRRYRRTGESEFFINKQSCRLKDIQELFLDSGLGKESFSIISQGKVEAIFSSKPEDRRGIFEEAAGVLKYKQRKKKAEQKLFETEDNLSRVQDIIHELEEQLTPLAAQSEAAKEFLRLKETLTQTDVSLMVAEIKTAKKDWDNKQAQLAKFNLELGKLSESIQEQESILAKQRKENAQADRLIEKNQQVLLDLSEKLKQTEGQKDVLQERTKHTQKSSQEYQTSLAEAQKKVKHFEKLQESLMKAAAEKETEIQKAEANLIKTQQELEKYQKSTKELLAELRDQYVDLMQEQAAVGNELKYLERQYIQETAKSKQTLAKQSEVEASVDRLILQKEELTQKQAQLKSSLTETKEKLEMIQQNGKKFQEALAKEQPKMYQLMNQVQQLRARKKSLQEIQENYFGFYQGVRLVLQHKQQLSGIVGAVAELIDVPADFTLAIEAALGGAAQHVIVENEKDARQAITYLKQQRGGRATFLPLTTIKPRQLPAHILTQAAAVEGFIGIASEQVSYPDQIQTVVQNLLGTILLAKDLTSANAIAQTIRYQYRVVSLEGDVMNAGGSMTGGANKRGNQGSLFVQNQELKRLTSEFEEADKQLQAQEKKVQELQQETARLAEEQEVLRTRGEQLRFEEQEATNQLQNIINELERFEKEKQISTFETRELQQFIEDYEKQTNELKDKQTDLESQRQKIDEEIKSLSQESDQMEARRAQVQSQKAQEQADLAVLKEQFNHLQIQLRGARVQKAEATERQEAIEKQLATLTADFSDHEVTEESLEKQINELSAQRETLKAELAKAKEQRDRRQKEIDKLEAVLAERNREQKARLSEQSKLEVQKDRAEMILDNHLTYLQSEYQLTFEKASQDYQETTDIEDSRTKVSSLKEQIEKLGPVNLNSIEQYEQVSERHTFLATQRDDLLAAKNQLFETMDEMDDEVRTRFKEVFEAIRQEFKIVFPNMFGGGKAELVLTEPTDLLKTGIEIEVQPPGKKLQSLSLLSGGERALTAIALLFSIIRVCPVPFCILDEVEAALDEANVKRFGRYLSDFQDDTQFIVVTHRKGTMVAADVLYGVTMQESGVSKIVSVRMEDINEEAKINETKV
Consensus [pKd Mean = 7.28]	-	971 (s=209)	0 (s=8)	MYLKRIEIAGFKSFADKTVIDFENSVTAVVGPNGSGKSNITEAIRWVLGEQSAKSLRGGKMPDIIFAGSDTRKQLNIAEVTVILDNSDHYLPLEYNEISVTRRYRRTGESEFFINKQSCRLKDIQELFLDSGLGKESFSIISQGKVEAIFSSKPEDRRGIFEEAAGVLKYKQRKKKAEQKLFETEDNLSRVQDIIHELEEQLTPLAAQSEAAKEFLRLKETLTQTDVSLMVAEIKTAKKDWDNKQAQLAKFNLELGKLSESIQEQESILAKQRKENAQADRLIEKNQQVLLDLSEKLKQTEGQKDVLQERTKHTQKSSQEYQTSLAEAQKKVKHFEKLQESLMKAAAEKETEIQKAEANLIKTQQELEKYQKSTKELLAELRDQYVDLMQEQAAVGNELKYLERQYIQETAKSKQTLAKQSEVEASVDRLILQKEELTQKQAQLKSSLTETKEKLEMIQQNGKKFQEALAKEQPKMYQLMNQVQQLRARKKSLQEIQENYFGFYQGVRLVLQHKQQLSGIVGAVAELIDVPADFTLAIEAALGGAAQHVIVENEKDARQAITYLKQQRGGRATFLPLTTIKPRQLPAHILTQAAAVEGFIGIASEQVSYPDQIQTVVQNLLGTILLAKDLTSANAIAQTIRYQYRVVSLEGDVMNAGGSMTGGANKRGNQGSLFVQNQELKRLTSEFEEADKQLQAQEKKVQELQQETARLAEEQEVLRTRGEQLRFEEQEATNQLQNIINELERFEKEKQISTFETRELQQFIEDYEKQTNELKDKQTDLESQRQKIDEEIKSLSQESDQMEARRAQVQSQKAQEQADLAVLKEQFNHLQIQLRGARVQKAEATERQEAIEKQLATLTADFSDHEVTEESLEKQINELSAQRETLKAELAKAKEQRDRRQKEIDKLEAVLAERNREQKARLSEQSKLEVQKDRAEMILDNHLTYLQSEYQLTFEKASQDYQETTDIEDSRTKVSSLKEQIEKLGPVNLNSIEQYEQVSERHTFLATQRDDLLAAKNQLFETMDEMDDEVRTRFKEVFEAIRQEFKIVFPNMFGGGKAELVLTEPTDLLKTGIEIEVQPPGKKLQSLSLLSGGERALTAIALLFSIIRVCPVPFCILDEVEAALDEANVKRFGRYLSDFQDDTQFIVVTHRKGTMVAADVLYGVTMQESGVSKIVSVRMEDINEEAKINETKV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	11	CE1	2	4	1[C], 1[N],
PHE	11	CE2	7	4	2[C], 4[N], 1[O],
PHE	11	CD2	13	4	6[N], 6[C], 1[O],
PHE	11	CD1	4	4	3[N], 1[C],
PHE	11	CG	3	4	3[N],
PHE	11	CZ	2	4	2[N],
LYS	12	CD	80	4	17[O], 20[N], 39[C], 4[P],
LYS	12	CE	76	4	20[N], 33[C], 19[O], 4[P],
LYS	12	NZ	72	4	17[O], 14[N], 37[C], 4[P],
LYS	12	CG	72	4	20[N], 34[C], 15[O], 3[P],
SER	13	OG	100	4	8[P], 33[O], 40[C], 19[N],
PHE	14	CZ	12	4	9[O], 1[C], 2[P],
PHE	14	CD1	5	4	5[O],
PHE	14	CE1	10	4	1[P], 9[O],
PHE	14	CG	1	4	1[O],
PHE	14	CE2	11	4	7[O], 2[C], 2[P],
PHE	14	CD2	4	4	1[C], 3[O],
VAL	29	CG1	6	4	6[O],
PRO	32	CD	7	4	6[O], 1[S],
PRO	32	CG	7	4	1[S], 5[O], 1[N],
ASN	33	ND2	58	4	32[O], 10[C], 5[N], 1[S], 10[P],
ASN	33	CG	59	4	33[O], 5[N], 10[C], 1[S], 10[P],
ASN	33	OD1	48	4	27[O], 9[C], 3[N], 1[S], 8[P],
SER	35	OG	55	4	11[P], 1[S], 8[C], 35[O],
LYS	37	CD	39	4	11[P], 1[S], 27[O],
LYS	37	CE	47	4	34[O], 1[S], 12[P],
LYS	37	NZ	53	4	1[S], 12[P], 38[O], 2[C],
LYS	37	CG	49	4	35[O], 2[C], 1[S], 11[P],
SER	38	OG	55	4	38[O], 4[C], 1[S], 12[P],
ASN	39	OD1	100	4	8[P], 39[O], 16[N], 37[C],
ASN	39	CG	108	4	8[P], 40[O], 40[C], 20[N],
ASN	39	ND2	108	4	40[O], 20[N], 40[C], 8[P],
ILE	40	CD1	6	4	6[O],
ILE	40	CG1	7	4	7[O],
THR	41	OG1	9	4	9[O],
THR	41	CG2	2	4	2[O],
GLU	42	CG	18	4	13[O], 1[C], 4[P],
GLU	42	CD	23	4	2[P], 13[O], 5[C], 3[N],
GLU	42	OE2	23	4	11[O], 6[C], 4[N], 2[P],
GLU	42	OE1	29	4	3[P], 4[N], 10[C], 12[O],
ARG	57	CD	12	4	2[P], 9[O], 1[C],
ARG	57	CG	2	4	2[O],
ARG	57	NE	22	4	4[P], 12[O], 6[C],
ARG	57	CZ	43	4	21[O], 12[C], 4[N], 6[P],
ASP	63	CG	7	4	4[C], 3[N],
ASP	63	OD1	9	4	5[C], 4[N],
ASP	63	OD2	2	4	2[N],
ILE	64	CG2	5	4	2[C], 3[N],
ILE	64	CG1	3	4	3[N],
ILE	64	CD1	2	4	2[N],
ILE	65	CG1	2	4	2[N],
ILE	65	CG2	6	4	2[C], 4[N],
PHE	66	CE1	20	4	10[N], 10[C],
PHE	66	CG	17	4	8[C], 9[N],
PHE	66	CD1	22	4	12[C], 10[N],
PHE	66	CZ	14	4	8[C], 6[N],
PHE	66	CE2	9	4	4[C], 5[N],
PHE	66	CD2	14	4	6[N], 8[C],
SER	69	OG	1	4	1[C],
LEU	75	CD1	4	4	2[N], 2[C],
LEU	75	CD2	2	4	2[N],
LEU	75	CG	2	4	2[N],
GLN	143	CG	20	4	5[P], 15[O],
GLN	143	CD	30	4	22[O], 8[P],
GLN	143	NE2	31	4	8[P], 22[O], 1[C],
GLN	143	OE1	31	4	7[P], 24[O],
Total = 66


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