Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: 1WJ_A_2(4LBU) / Model_6(4LBU/A) = [8.5]	Download	836.25	26.41	MSDSPIKYRLIKKEKHTGARLGEIITPHGTFPTPMFMPVGTQATVKTQSPEELKEMGSGIILSNTYHLWLRPGDELIARAGGLHKFMNWDQPILTDSGGFQVYSLADSRNITEEGVTFKNHLNGSKMFLSPEKAISIQNNLGSDIMMSFDECPQFYQPYDYVKKSIERTSRWAERGLKAHRRPHDQGLFGIVQGAGFEDLRRQSAHDLVSMDFSGYSIGGLAVGETHEEMNAVLDFTTQLLPENKPRYLMGVGAPDSLIDGVIRGVDMFDCVLPTRIARNGTCMTSQGRLVVKNAQFAEDFTPLDPECDCYTCNNYTRAYLRHLLKADETFGIRLTSYHNLYFLLNLMKQVRQAIMDDNLLEFREYFVEKYGYNKSGRNF
Complex: 1WK_A_2(4LEQ) / Model_7(4LEQ/A) = [7.7]	Download	799.43	27.62	MSDSPIKYRLIKKEKHTGARLGEIITPHGTFPTPMFMPVGTQATVKTQSPEELKEMGSGIILSNTYHLWLRPGDELIARAGGLHKFMNWDQPILTDSGGFQVYSLADSRNITEEGVTFKNHLNGSKMFLSPEKAISIQNNLGSDIMMSFDECPQFYQPYDYVKKSIERTSRWAERGLKAHRRPHDQGLFGIVQGAGFEDLRRQSAHDLVSMDFSGYSIGGLAVGETHEEMNAVLDFTTQLLPENKPRYLMGVGAPDSLIDGVIRGVDMFDCVLPTRIARNGTCMTSQGRLVVKNAQFAEDFTPLDPECDCYTCNNYTRAYLRHLLKADETFGIRLTSYHNLYFLLNLMKQVRQAIMDDNLLEFREYFVEKYGYNKSGRNF
Complex: AEK_A_3(3SM0) / Model_56(3SM0/A) = [7.6]	Download	665.18	31.14	MSDSPIKYRLIKKEKHTGARLGEIITPHGTFPTPMFMPVGTQATVKTQSPEELKEMGSGIILSNTYHLWLRPGDELIARAGGLHKFMNWDQPILTDSGGFQVYSLADSRNITEEGVTFKNHLNGSKMFLSPEKAISIQNNLGSDIMMSFDECPQFYQPYDYVKKSIERTSRWAERGLKAHRRPHDQGLFGIVQGAGFEDLRRQSAHDLVSMDFSGYSIGGLAVGETHEEMNAVLDFTTQLLPENKPRYLMGVGAPDSLIDGVIRGVDMFDCVLPTRIARNGTCMTSQGRLVVKNAQFAEDFTPLDPECDCYTCNNYTRAYLRHLLKADETFGIRLTSYHNLYFLLNLMKQVRQAIMDDNLLEFREYFVEKYGYNKSGRNF
Complex: NEZ_A_6(5I03) / Model_35(5I03/A) = [7.6]	Download	737.83	35.89	MSDSPIKYRLIKKEKHTGARLGEIITPHGTFPTPMFMPVGTQATVKTQSPEELKEMGSGIILSNTYHLWLRPGDELIARAGGLHKFMNWDQPILTDSGGFQVYSLADSRNITEEGVTFKNHLNGSKMFLSPEKAISIQNNLGSDIMMSFDECPQFYQPYDYVKKSIERTSRWAERGLKAHRRPHDQGLFGIVQGAGFEDLRRQSAHDLVSMDFSGYSIGGLAVGETHEEMNAVLDFTTQLLPENKPRYLMGVGAPDSLIDGVIRGVDMFDCVLPTRIARNGTCMTSQGRLVVKNAQFAEDFTPLDPECDCYTCNNYTRAYLRHLLKADETFGIRLTSYHNLYFLLNLMKQVRQAIMDDNLLEFREYFVEKYGYNKSGRNF
Complex: 0WX_A_3(4GH1) / Model_52(4GH1/A) = [7.5]	Download	877.77	31.14	MSDSPIKYRLIKKEKHTGARLGEIITPHGTFPTPMFMPVGTQATVKTQSPEELKEMGSGIILSNTYHLWLRPGDELIARAGGLHKFMNWDQPILTDSGGFQVYSLADSRNITEEGVTFKNHLNGSKMFLSPEKAISIQNNLGSDIMMSFDECPQFYQPYDYVKKSIERTSRWAERGLKAHRRPHDQGLFGIVQGAGFEDLRRQSAHDLVSMDFSGYSIGGLAVGETHEEMNAVLDFTTQLLPENKPRYLMGVGAPDSLIDGVIRGVDMFDCVLPTRIARNGTCMTSQGRLVVKNAQFAEDFTPLDPECDCYTCNNYTRAYLRHLLKADETFGIRLTSYHNLYFLLNLMKQVRQAIMDDNLLEFREYFVEKYGYNKSGRNF
Consensus [pKd Mean = 7.78]	-	783 (s=74)	30 (s=3)	MSDSPIKYRLIKKEKHTGARLGEIITPHGTFPTPMFMPVGTQATVKTQSPEELKEMGSGIILSNTYHLWLRPGDELIARAGGLHKFMNWDQPILTDSGGFQVYSLADSRNITEEGVTFKNHLNGSKMFLSPEKAISIQNNLGSDIMMSFDECPQFYQPYDYVKKSIERTSRWAERGLKAHRRPHDQGLFGIVQGAGFEDLRRQSAHDLVSMDFSGYSIGGLAVGETHEEMNAVLDFTTQLLPENKPRYLMGVGAPDSLIDGVIRGVDMFDCVLPTRIARNGTCMTSQGRLVVKNAQFAEDFTPLDPECDCYTCNNYTRAYLRHLLKADETFGIRLTSYHNLYFLLNLMKQVRQAIMDDNLLEFREYFVEKYGYNKSGRNF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	37	SD	5	58	5[C],
MET	37	CE	23	58	1[S], 14[C], 5[O], 3[N],
VAL	39	CG1	180	58	14[N], 19[O], 144[C], 3[S],
VAL	39	CG2	181	58	147[C], 2[S], 13[N], 19[O],
THR	41	CG2	55	58	10[O], 1[N], 44[C],
THR	41	OG1	59	58	11[O], 3[N], 45[C],
LYS	46	CE	3	58	3[C],
LEU	62	CG	204	58	18[O], 18[N], 164[C], 4[S],
LEU	62	CD1	338	58	248[C], 4[S], 65[N], 21[O],
LEU	62	CD2	234	58	184[C], 4[S], 25[N], 21[O],
SER	63	OG	18	58	16[C], 2[O],
ASN	64	OD1	214	58	32[N], 18[O], 161[C], 3[S],
ASN	64	CG	178	58	4[S], 142[C], 18[O], 14[N],
ASN	64	ND2	269	58	4[S], 199[C], 46[N], 20[O],
THR	65	OG1	39	58	5[O], 34[C],
THR	65	CG2	3	58	3[C],
TYR	66	CD1	5	58	5[C],
TYR	66	CD2	19	58	2[O], 17[C],
TYR	66	CG	17	58	16[C], 1[O],
TYR	66	CE2	3	58	3[C],
HIS	67	CG	35	58	8[O], 27[C],
HIS	67	CE1	45	58	12[O], 33[C],
HIS	67	ND1	38	58	10[O], 28[C],
HIS	67	CD2	37	58	28[C], 9[O],
HIS	67	NE2	41	58	32[C], 9[O],
LEU	68	CD1	1	58	1[C],
LEU	94	CD1	12	58	3[O], 9[C],
LEU	94	CG	17	58	13[C], 4[O],
LEU	94	CD2	112	58	13[N], 14[O], 83[C], 2[S],
THR	95	CG2	7	58	1[O], 6[C],
ASP	96	OD1	788	58	209[N], 61[O], 4[S], 514[C],
ASP	96	CG	802	58	197[N], 62[O], 539[C], 4[S],
ASP	96	OD2	836	58	213[N], 63[O], 556[C], 4[S],
SER	97	OG	434	58	159[N], 34[O], 2[S], 239[C],
PHE	100	CD1	1074	58	313[N], 80[O], 5[S], 674[C],
PHE	100	CD2	1156	58	86[O], 317[N], 5[S], 746[C],
PHE	100	CE2	1137	58	5[S], 751[C], 80[O], 299[N],
PHE	100	CE1	1098	58	5[S], 693[C], 83[O], 315[N],
PHE	100	CZ	1108	58	723[C], 5[S], 298[N], 80[O],
PHE	100	CG	1109	58	705[C], 5[S], 82[O], 315[N],
GLN	101	NE2	530	58	125[N], 20[O], 381[C], 4[S],
GLN	101	CG	442	58	312[C], 4[S], 108[N], 17[O],
GLN	101	CD	460	58	96[N], 21[O], 339[C], 4[S],
GLN	101	OE1	428	58	306[C], 4[S], 19[O], 99[N],
VAL	102	CG2	14	58	4[C], 9[N], 1[O],
VAL	102	CG1	3	58	1[C], 2[N],
TYR	103	CE2	7	58	3[N], 1[O], 3[C],
TYR	103	CG	1	58	1[C],
TYR	103	CE1	3	58	1[O], 1[N], 1[C],
TYR	103	CD2	19	58	5[N], 1[O], 13[C],
TYR	103	CD1	3	58	1[N], 1[O], 1[C],
SER	104	OG	157	58	3[S], 116[C], 8[O], 29[N],
LEU	105	CD2	5	58	4[C], 1[O],
LEU	105	CG	3	58	3[C],
LEU	105	CD1	11	58	11[C],
SER	108	OG	5	58	4[C], 1[N],
GLN	138	CD	5	58	3[C], 2[O],
GLN	138	OE1	8	58	6[C], 2[O],
GLN	138	NE2	9	58	2[O], 7[C],
MET	147	CE	355	58	1[S], 187[C], 9[O], 158[N],
MET	147	CG	296	58	2[S], 131[C], 154[N], 9[O],
MET	147	SD	164	58	64[C], 7[O], 93[N],
SER	148	OG	144	58	93[N], 4[O], 47[C],
PHE	149	CZ	1	58	1[N],
PHE	149	CG	51	58	4[C], 45[N], 2[O],
PHE	149	CD2	30	58	26[N], 4[C],
PHE	149	CE2	25	58	2[C], 23[N],
PHE	149	CD1	28	58	3[C], 23[N], 2[O],
PHE	149	CE1	24	58	2[O], 20[N], 2[C],
ASP	150	OD2	692	58	62[O], 166[N], 464[C],
ASP	150	OD1	600	58	165[N], 62[O], 1[S], 372[C],
ASP	150	CG	563	58	336[C], 62[O], 165[N],
GLU	151	CG	14	58	1[C], 9[O], 4[N],
CYS	152	SG	855	58	1[S], 515[C], 282[N], 57[O],
PRO	153	CD	332	58	212[C], 55[O], 65[N],
PRO	153	CG	160	58	53[O], 26[N], 81[C],
PHE	155	CZ	7	58	1[O], 1[N], 5[C],
PHE	155	CG	1	58	1[N],
PHE	155	CD2	9	58	5[C], 2[O], 2[N],
PHE	155	CE2	9	58	6[C], 1[O], 2[N],
PHE	155	CE1	4	58	2[C], 1[O], 1[N],
THR	169	OG1	78	58	46[O], 31[N], 1[C],
THR	169	CG2	119	58	52[O], 64[N], 3[C],
ILE	191	CG1	477	58	62[O], 160[N], 255[C],
ILE	191	CG2	615	58	388[C], 165[N], 62[O],
ILE	191	CD1	592	58	365[C], 62[O], 165[N],
GLN	193	CD	515	58	161[N], 56[O], 298[C],
GLN	193	CG	314	58	164[C], 56[O], 94[N],
GLN	193	OE1	507	58	134[N], 56[O], 317[C],
GLN	193	NE2	656	58	62[O], 171[N], 423[C],
ARG	201	CZ	54	58	54[O],
SER	217	OG	327	58	159[C], 19[O], 149[N],
ILE	218	CG2	36	58	1[N], 35[O],
LEU	221	CG	209	58	103[C], 55[O], 51[N],
LEU	221	CD1	6	58	2[C], 4[N],
LEU	221	CD2	9	58	3[C], 6[N],
VAL	223	CG1	782	58	61[O], 205[N], 514[C], 1[S],
VAL	223	CG2	401	58	1[S], 242[C], 48[O], 110[N],
GLU	225	CG	1	58	1[N],
GLU	225	OE1	152	58	4[O], 90[N], 58[C],
GLU	225	CD	61	58	8[C], 51[N], 2[O],
GLU	225	OE2	106	58	90[N], 1[O], 15[C],
THR	226	CG2	1	58	1[O],
HIS	227	NE2	2	58	2[C],
HIS	227	CD2	2	58	2[C],
MET	230	SD	31	58	2[C], 29[N],
TYR	248	CE2	411	58	270[C], 2[S], 127[N], 12[O],
TYR	248	CG	19	58	1[S], 14[C], 4[O],
TYR	248	CZ	510	58	15[O], 113[N], 380[C], 2[S],
TYR	248	CE1	281	58	2[S], 214[C], 8[O], 57[N],
TYR	248	CD1	45	58	25[C], 2[S], 13[N], 5[O],
TYR	248	CD2	54	58	7[O], 17[N], 2[S], 28[C],
LEU	249	CD1	197	58	142[C], 55[N],
LEU	249	CG	79	58	29[C], 50[N],
MET	250	CG	962	58	306[N], 71[O], 581[C], 4[S],
MET	250	SD	926	58	70[O], 275[N], 577[C], 4[S],
MET	250	CE	971	58	76[O], 273[N], 618[C], 4[S],
VAL	252	CG2	420	58	4[O], 139[N], 277[C],
VAL	252	CG1	30	58	11[C], 1[O], 18[N],
ASP	270	CG	700	58	4[S], 488[C], 21[O], 187[N],
ASP	270	OD1	829	58	206[N], 22[O], 597[C], 4[S],
ASP	270	OD2	780	58	542[C], 4[S], 25[O], 208[N],
CYS	271	SG	260	58	171[C], 2[S], 72[N], 13[O],
VAL	272	CG2	295	58	23[O], 38[N], 1[S], 230[C],
VAL	272	CG1	323	58	3[S], 260[C], 27[O], 30[N],
LEU	273	CG	75	58	5[O], 4[N], 65[C],
LEU	273	CD1	84	58	4[N], 8[O], 71[C],
LEU	273	CD2	63	58	2[N], 4[O], 56[C],
PRO	274	CD	25	58	3[O], 1[N], 20[C],
PRO	274	CG	1	58	1[O],
THR	275	CG2	4	58	4[C],
THR	275	OG1	10	58	3[O], 1[N], 6[C],
ARG	276	CZ	121	58	97[C], 5[N], 16[O],
ARG	276	CD	78	58	65[C], 9[O], 3[N],
ARG	276	NE	94	58	5[N], 12[O], 74[C],
ARG	276	CG	45	58	37[C], 1[N], 6[O],
ILE	277	CG2	19	58	3[O], 1[N], 15[C],
ILE	277	CG1	16	58	1[N], 4[O], 10[C],
ILE	277	CD1	14	58	9[C], 1[N], 3[O],
ASN	280	ND2	5	58	1[O], 1[N], 3[C],
ASN	280	OD1	1	58	1[O],
ASN	280	CG	3	58	1[C], 1[O], 1[N],
THR	282	OG1	1	58	1[O],
Total = 143


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