Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: 1WJ_A_2(4LBU) / Model_6(4LBU/A) = [8.7]	Download	867.92	24.70	MTQPAIRYRLIKKEKHTGARLGELITPHGTFPTPMFMPVGTLATVKTMSPEELKEMGAGVILSNTYHLWLRPGEDLVEEAGGLHKFMNWDQPILTDSGGFQVFSLSDMRNIEEEGVHFKNHLNGSRMFLSPEKAINIQNKLGSDIMMSFDECPPFDESYDYVKKSVERTSRWAERGLKAHANPDRQGLFGIIQGAGFEDLRRQSAKDLVGMDFPGYSIGGLSVGEPKSEMNRVLEFTTPLIPENKPRYLMGVGAADSLIDGVIRGVDMFDCVLPTRIARNGTCMTSQGRLVVKNAKYAHDFRPIDEKCDCYTCKNYTRAYIRHLIKCDETFGIRLTSYHNLYFLLNLMKQVRQAIMDDNLLEFREAFFEEYGFNKENAKSFLKENLLKIK
Complex: 1WK_A_2(4LEQ) / Model_7(4LEQ/A) = [7.8]	Download	778.98	25.85	MTQPAIRYRLIKKEKHTGARLGELITPHGTFPTPMFMPVGTLATVKTMSPEELKEMGAGVILSNTYHLWLRPGEDLVEEAGGLHKFMNWDQPILTDSGGFQVFSLSDMRNIEEEGVHFKNHLNGSRMFLSPEKAINIQNKLGSDIMMSFDECPPFDESYDYVKKSVERTSRWAERGLKAHANPDRQGLFGIIQGAGFEDLRRQSAKDLVGMDFPGYSIGGLSVGEPKSEMNRVLEFTTPLIPENKPRYLMGVGAADSLIDGVIRGVDMFDCVLPTRIARNGTCMTSQGRLVVKNAKYAHDFRPIDEKCDCYTCKNYTRAYIRHLIKCDETFGIRLTSYHNLYFLLNLMKQVRQAIMDDNLLEFREAFFEEYGFNKENAKSFLKENLLKIK
Complex: AEK_A_3(3SM0) / Model_54(3SM0/A) = [7.7]	Download	819.57	29.50	MTQPAIRYRLIKKEKHTGARLGELITPHGTFPTPMFMPVGTLATVKTMSPEELKEMGAGVILSNTYHLWLRPGEDLVEEAGGLHKFMNWDQPILTDSGGFQVFSLSDMRNIEEEGVHFKNHLNGSRMFLSPEKAINIQNKLGSDIMMSFDECPPFDESYDYVKKSVERTSRWAERGLKAHANPDRQGLFGIIQGAGFEDLRRQSAKDLVGMDFPGYSIGGLSVGEPKSEMNRVLEFTTPLIPENKPRYLMGVGAADSLIDGVIRGVDMFDCVLPTRIARNGTCMTSQGRLVVKNAKYAHDFRPIDEKCDCYTCKNYTRAYIRHLIKCDETFGIRLTSYHNLYFLLNLMKQVRQAIMDDNLLEFREAFFEEYGFNKENAKSFLKENLLKIK
Complex: NEZ_A_6(5I03) / Model_33(5I03/A) = [7.6]	Download	689.94	31.77	MTQPAIRYRLIKKEKHTGARLGELITPHGTFPTPMFMPVGTLATVKTMSPEELKEMGAGVILSNTYHLWLRPGEDLVEEAGGLHKFMNWDQPILTDSGGFQVFSLSDMRNIEEEGVHFKNHLNGSRMFLSPEKAINIQNKLGSDIMMSFDECPPFDESYDYVKKSVERTSRWAERGLKAHANPDRQGLFGIIQGAGFEDLRRQSAKDLVGMDFPGYSIGGLSVGEPKSEMNRVLEFTTPLIPENKPRYLMGVGAADSLIDGVIRGVDMFDCVLPTRIARNGTCMTSQGRLVVKNAKYAHDFRPIDEKCDCYTCKNYTRAYIRHLIKCDETFGIRLTSYHNLYFLLNLMKQVRQAIMDDNLLEFREAFFEEYGFNKENAKSFLKENLLKIK
Complex: 0WX_A_3(4GH1) / Model_50(4GH1/A) = [7.5]	Download	894.67	29.50	MTQPAIRYRLIKKEKHTGARLGELITPHGTFPTPMFMPVGTLATVKTMSPEELKEMGAGVILSNTYHLWLRPGEDLVEEAGGLHKFMNWDQPILTDSGGFQVFSLSDMRNIEEEGVHFKNHLNGSRMFLSPEKAINIQNKLGSDIMMSFDECPPFDESYDYVKKSVERTSRWAERGLKAHANPDRQGLFGIIQGAGFEDLRRQSAKDLVGMDFPGYSIGGLSVGEPKSEMNRVLEFTTPLIPENKPRYLMGVGAADSLIDGVIRGVDMFDCVLPTRIARNGTCMTSQGRLVVKNAKYAHDFRPIDEKCDCYTCKNYTRAYIRHLIKCDETFGIRLTSYHNLYFLLNLMKQVRQAIMDDNLLEFREAFFEEYGFNKENAKSFLKENLLKIK
Consensus [pKd Mean = 7.86]	-	810 (s=72)	28 (s=2)	MTQPAIRYRLIKKEKHTGARLGELITPHGTFPTPMFMPVGTLATVKTMSPEELKEMGAGVILSNTYHLWLRPGEDLVEEAGGLHKFMNWDQPILTDSGGFQVFSLSDMRNIEEEGVHFKNHLNGSRMFLSPEKAINIQNKLGSDIMMSFDECPPFDESYDYVKKSVERTSRWAERGLKAHANPDRQGLFGIIQGAGFEDLRRQSAKDLVGMDFPGYSIGGLSVGEPKSEMNRVLEFTTPLIPENKPRYLMGVGAADSLIDGVIRGVDMFDCVLPTRIARNGTCMTSQGRLVVKNAKYAHDFRPIDEKCDCYTCKNYTRAYIRHLIKCDETFGIRLTSYHNLYFLLNLMKQVRQAIMDDNLLEFREAFFEEYGFNKENAKSFLKENLLKIK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	37	CE	23	52	1[S], 4[O], 3[N], 15[C],
MET	37	SD	4	52	4[C],
VAL	39	CG2	161	52	11[N], 132[C], 2[S], 16[O],
VAL	39	CG1	158	52	12[N], 127[C], 3[S], 16[O],
THR	41	OG1	52	52	41[C], 2[N], 9[O],
THR	41	CG2	50	52	9[O], 1[N], 40[C],
LYS	46	CE	3	52	3[C],
LEU	62	CD2	211	52	168[C], 22[N], 3[S], 18[O],
LEU	62	CD1	304	52	60[N], 223[C], 18[O], 3[S],
LEU	62	CG	185	52	151[C], 16[N], 3[S], 15[O],
SER	63	OG	18	52	2[O], 16[C],
ASN	64	OD1	192	52	3[S], 15[O], 26[N], 148[C],
ASN	64	CG	162	52	3[S], 15[O], 131[C], 13[N],
ASN	64	ND2	246	52	44[N], 182[C], 17[O], 3[S],
THR	65	OG1	38	52	33[C], 5[O],
THR	65	CG2	3	52	3[C],
TYR	66	CD1	5	52	5[C],
TYR	66	CE2	3	52	3[C],
TYR	66	CG	17	52	16[C], 1[O],
TYR	66	CD2	19	52	2[O], 17[C],
HIS	67	CG	31	52	7[O], 24[C],
HIS	67	ND1	37	52	10[O], 27[C],
HIS	67	CD2	32	52	7[O], 25[C],
HIS	67	CE1	41	52	11[O], 30[C],
HIS	67	NE2	38	52	7[O], 30[C],
LEU	68	CD1	1	52	1[C],
LEU	94	CD2	103	52	12[N], 77[C], 12[O], 2[S],
LEU	94	CD1	13	52	10[C], 3[O],
LEU	94	CG	17	52	13[C], 4[O],
THR	95	OG1	1	52	1[C],
THR	95	CG2	7	52	6[C], 1[O],
ASP	96	OD2	775	52	513[C], 201[N], 3[S], 58[O],
ASP	96	CG	742	52	498[C], 184[N], 3[S], 57[O],
ASP	96	OD1	726	52	193[N], 474[C], 3[S], 56[O],
SER	97	OG	401	52	220[C], 148[N], 1[S], 32[O],
PHE	100	CG	1016	52	289[N], 646[C], 75[O], 4[S],
PHE	100	CD2	1064	52	688[C], 291[N], 79[O], 4[S],
PHE	100	CZ	1020	52	274[N], 667[C], 73[O], 4[S],
PHE	100	CD1	984	52	288[N], 617[C], 73[O], 4[S],
PHE	100	CE1	1008	52	636[C], 290[N], 76[O], 4[S],
PHE	100	CE2	1045	52	274[N], 693[C], 4[S], 72[O],
GLN	101	OE1	398	52	284[C], 92[N], 3[S], 18[O],
GLN	101	NE2	487	52	115[N], 350[C], 3[S], 18[O],
GLN	101	CG	378	52	93[N], 266[C], 14[O], 3[S],
GLN	101	CD	417	52	87[N], 307[C], 19[O], 3[S],
VAL	102	CG2	7	52	7[N],
PHE	103	CD1	7	52	1[O], 2[C], 4[N],
PHE	103	CE2	4	52	2[C], 2[N],
PHE	103	CD2	19	52	5[N], 12[C], 2[O],
PHE	103	CG	1	52	1[C],
PHE	103	CE1	4	52	4[N],
SER	104	OG	161	52	2[S], 8[O], 31[N], 118[C],
LEU	105	CG	5	52	4[C],
LEU	105	CD2	8	52	1[O], 5[C],
LEU	105	CD1	18	52	1[S], 16[C],
GLN	138	CD	5	52	3[C], 2[O],
GLN	138	OE1	8	52	2[O], 6[C],
GLN	138	NE2	9	52	7[C], 2[O],
MET	147	CE	331	52	147[N], 176[C], 1[S], 7[O],
MET	147	SD	158	52	88[N], 63[C], 7[O],
MET	147	CG	277	52	125[C], 143[N], 2[S], 7[O],
SER	148	OG	132	52	4[O], 44[C], 84[N],
PHE	149	CD1	27	52	23[N], 2[C], 2[O],
PHE	149	CZ	2	52	2[N],
PHE	149	CE1	24	52	2[C], 20[N], 2[O],
PHE	149	CG	48	52	42[N], 4[C], 2[O],
PHE	149	CD2	29	52	6[C], 23[N],
PHE	149	CE2	23	52	21[N], 2[C],
ASP	150	CG	523	52	58[O], 311[C], 154[N],
ASP	150	OD2	638	52	58[O], 155[N], 425[C],
ASP	150	OD1	556	52	344[C], 154[N], 58[O],
GLU	151	CG	16	52	10[O], 5[N], 1[C],
CYS	152	SG	802	52	267[N], 480[C], 1[S], 54[O],
PRO	153	CD	318	52	62[N], 204[C], 52[O],
PRO	153	CG	158	52	50[O], 79[C], 29[N],
PHE	155	CD2	9	52	2[O], 5[C], 2[N],
PHE	155	CZ	7	52	5[C], 1[N], 1[O],
PHE	155	CG	1	52	1[N],
PHE	155	CE2	9	52	1[O], 2[N], 6[C],
PHE	155	CE1	4	52	1[N], 2[C], 1[O],
THR	169	OG1	73	52	29[N], 1[C], 43[O],
THR	169	CG2	110	52	58[N], 3[C], 49[O],
ILE	191	CD1	551	52	339[C], 154[N], 58[O],
ILE	191	CG1	443	52	58[O], 236[C], 149[N],
ILE	191	CG2	568	52	356[C], 154[N], 58[O],
ILE	192	CG2	13	52	13[O],
GLN	193	NE2	606	52	388[C], 160[N], 58[O],
GLN	193	OE1	464	52	121[N], 291[C], 52[O],
GLN	193	CG	290	52	52[O], 151[C], 87[N],
GLN	193	CD	474	52	52[O], 150[N], 272[C],
ARG	201	CZ	51	52	51[O],
SER	217	OG	295	52	15[O], 142[C], 138[N],
ILE	218	CG2	31	52	1[N], 30[O],
LEU	221	CD2	9	52	6[N], 3[C],
LEU	221	CD1	6	52	4[N], 2[C],
LEU	221	CG	190	52	46[N], 94[C], 50[O],
SER	222	OG	541	52	1[S], 17[O], 136[N], 385[C],
VAL	223	CG2	360	52	97[N], 218[C], 44[O], 1[S],
VAL	223	CG1	715	52	469[C], 187[N], 1[S], 57[O],
GLU	225	OE1	138	52	4[O], 81[N], 53[C],
GLU	225	OE2	96	52	81[N], 14[C], 1[O],
GLU	225	CG	1	52	1[N],
GLU	225	CD	55	52	2[O], 7[C], 46[N],
PRO	226	CD	1	52	1[O],
MET	230	SD	29	52	27[N], 2[C],
TYR	248	CD2	53	52	27[C], 18[N], 2[S], 6[O],
TYR	248	CD1	42	52	4[O], 2[S], 12[N], 24[C],
TYR	248	CE2	381	52	118[N], 251[C], 2[S], 10[O],
TYR	248	CE1	263	52	200[C], 55[N], 6[O], 2[S],
TYR	248	CG	18	52	3[O], 1[S], 14[C],
TYR	248	CZ	471	52	2[S], 13[O], 349[C], 107[N],
LEU	249	CG	69	52	43[N], 26[C],
LEU	249	CD1	180	52	130[C], 50[N],
MET	250	CG	886	52	534[C], 284[N], 65[O], 3[S],
MET	250	CE	891	52	70[O], 3[S], 252[N], 566[C],
MET	250	SD	850	52	254[N], 529[C], 64[O], 3[S],
VAL	252	CG1	38	52	2[O], 16[C], 19[N],
VAL	252	CG2	387	52	5[O], 254[C], 127[N],
ASP	270	CG	637	52	444[C], 172[N], 18[O], 3[S],
ASP	270	OD2	710	52	495[C], 190[N], 3[S], 22[O],
ASP	270	OD1	753	52	543[C], 188[N], 19[O], 3[S],
CYS	271	SG	228	52	12[O], 2[S], 150[C], 63[N],
VAL	272	CG1	293	52	29[N], 234[C], 24[O], 3[S],
VAL	272	CG2	268	52	22[O], 1[S], 35[N], 207[C],
LEU	273	CD1	76	52	8[O], 63[C], 4[N],
LEU	273	CG	68	52	58[C], 4[N], 5[O],
LEU	273	CD2	55	52	4[O], 2[N], 48[C],
PRO	274	CD	22	52	3[O], 1[N], 17[C],
PRO	274	CG	1	52	1[O],
THR	275	CG2	4	52	4[C],
THR	275	OG1	10	52	6[C], 1[N], 3[O],
ARG	276	CZ	116	52	16[O], 92[C], 5[N],
ARG	276	CG	45	52	6[O], 2[N], 35[C],
ARG	276	CD	73	52	9[O], 4[N], 58[C],
ARG	276	NE	89	52	12[O], 5[N], 69[C],
ILE	277	CG2	19	52	1[N], 15[C], 3[O],
ILE	277	CD1	12	52	3[O], 7[C], 1[N],
ILE	277	CG1	14	52	1[N], 8[C], 4[O],
ASN	280	OD1	1	52	1[O],
ASN	280	CG	3	52	1[N], 1[C], 1[O],
ASN	280	ND2	5	52	3[C], 1[N], 1[O],
THR	282	OG1	1	52	1[O],
Total = 142


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