Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: 137_P_8(1JCM) / Model_28(1JCM/P) = [7.6]	Download	602.57	16.55	MINIQNTILGKIVDRKHEDLAARLKQRNLQDVEELAKAATPVRGFANALQHKRPGVIAEIKKASPSKGIIRADFNPAEIAQQYEQAGAACLSVLTDVDFFQGADENIAIARNHCTLPALRKDFLVDPYNVVEARALHADCILLIVACLSDQQLEEMSKTAFEHQLDVLVEVHDEEELERALKLSEQCLLGVNNRNLKTFDVDLNTTIRLKKLLPASRLLITESGIATPDDVRMMQEHDIHSFLVGESFMKQPRPDQAFTALFGQPQTV
Complex: IGP_A_2(3T44) / Model_6(3T44/A) = [6.3]	Download	508.34	15.21	MINIQNTILGKIVDRKHEDLAARLKQRNLQDVEELAKAATPVRGFANALQHKRPGVIAEIKKASPSKGIIRADFNPAEIAQQYEQAGAACLSVLTDVDFFQGADENIAIARNHCTLPALRKDFLVDPYNVVEARALHADCILLIVACLSDQQLEEMSKTAFEHQLDVLVEVHDEEELERALKLSEQCLLGVNNRNLKTFDVDLNTTIRLKKLLPASRLLITESGIATPDDVRMMQEHDIHSFLVGESFMKQPRPDQAFTALFGQPQTV
Complex: 4RG_A_2(3T55) / Model_7(3T55/A) = [5.9]	Download	459.86	11.87	MINIQNTILGKIVDRKHEDLAARLKQRNLQDVEELAKAATPVRGFANALQHKRPGVIAEIKKASPSKGIIRADFNPAEIAQQYEQAGAACLSVLTDVDFFQGADENIAIARNHCTLPALRKDFLVDPYNVVEARALHADCILLIVACLSDQQLEEMSKTAFEHQLDVLVEVHDEEELERALKLSEQCLLGVNNRNLKTFDVDLNTTIRLKKLLPASRLLITESGIATPDDVRMMQEHDIHSFLVGESFMKQPRPDQAFTALFGQPQTV
Complex: BE2_A_3(3T44) / Model_6(3T44/A) = [3.5]	Download	403.63	19.27	MINIQNTILGKIVDRKHEDLAARLKQRNLQDVEELAKAATPVRGFANALQHKRPGVIAEIKKASPSKGIIRADFNPAEIAQQYEQAGAACLSVLTDVDFFQGADENIAIARNHCTLPALRKDFLVDPYNVVEARALHADCILLIVACLSDQQLEEMSKTAFEHQLDVLVEVHDEEELERALKLSEQCLLGVNNRNLKTFDVDLNTTIRLKKLLPASRLLITESGIATPDDVRMMQEHDIHSFLVGESFMKQPRPDQAFTALFGQPQTV
Complex: 5RG_A_2(3T78) / Model_8(3T78/A) = [3.3]	Download	409.20	13.30	MINIQNTILGKIVDRKHEDLAARLKQRNLQDVEELAKAATPVRGFANALQHKRPGVIAEIKKASPSKGIIRADFNPAEIAQQYEQAGAACLSVLTDVDFFQGADENIAIARNHCTLPALRKDFLVDPYNVVEARALHADCILLIVACLSDQQLEEMSKTAFEHQLDVLVEVHDEEELERALKLSEQCLLGVNNRNLKTFDVDLNTTIRLKKLLPASRLLITESGIATPDDVRMMQEHDIHSFLVGESFMKQPRPDQAFTALFGQPQTV
Consensus [pKd Mean = 5.32]	-	476 (s=73)	15 (s=2)	MINIQNTILGKIVDRKHEDLAARLKQRNLQDVEELAKAATPVRGFANALQHKRPGVIAEIKKASPSKGIIRADFNPAEIAQQYEQAGAACLSVLTDVDFFQGADENIAIARNHCTLPALRKDFLVDPYNVVEARALHADCILLIVACLSDQQLEEMSKTAFEHQLDVLVEVHDEEELERALKLSEQCLLGVNNRNLKTFDVDLNTTIRLKKLLPASRLLITESGIATPDDVRMMQEHDIHSFLVGESFMKQPRPDQAFTALFGQPQTV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	8	CG1	14	6	1[F], 3[O], 10[C],
ILE	8	CG2	29	6	1[F], 4[O], 24[C],
ILE	8	CD1	6	6	5[C], 1[O],
LEU	9	CD2	8	6	7[C], 1[F],
LEU	9	CG	11	6	1[F], 10[C],
LEU	9	CD1	24	6	1[F], 22[C], 1[O],
ILE	12	CG1	26	6	2[O], 23[C], 1[F],
ILE	12	CG2	25	6	24[C], 1[F],
ILE	12	CD1	45	6	1[F], 1[N], 6[O], 37[C],
LYS	16	NZ	2	6	2[C],
LYS	16	CE	1	6	1[C],
GLU	59	CD	58	6	2[P], 34[C], 18[O], 4[N],
GLU	59	CG	41	6	2[N], 13[O], 24[C], 2[P],
GLU	59	OE1	66	6	2[P], 41[C], 4[N], 19[O],
GLU	59	OE2	57	6	4[N], 17[O], 34[C], 2[P],
LYS	61	CG	54	6	2[P], 3[N], 14[O], 35[C],
LYS	61	NZ	77	6	23[O], 4[N], 48[C], 2[P],
LYS	61	CE	70	6	42[C], 3[N], 23[O], 2[P],
LYS	61	CD	78	6	49[C], 23[O], 4[N], 2[P],
SER	64	OG	52	6	2[P], 33[C], 15[O], 2[N],
PRO	65	CG	41	6	7[O], 2[N], 31[C], 1[F],
PRO	65	CD	48	6	1[F], 35[C], 10[O], 2[N],
SER	66	OG	50	6	31[C], 15[O], 2[N], 2[P],
LYS	67	CD	27	6	9[C], 14[O], 2[N], 2[P],
LYS	67	NZ	17	6	2[P], 2[C], 13[O],
LYS	67	CE	25	6	2[P], 8[C], 2[N], 13[O],
LYS	67	CG	21	6	1[P], 8[C], 1[N], 11[O],
ILE	70	CG2	2	6	2[O],
ILE	70	CG1	5	6	5[O],
ILE	70	CD1	19	6	2[P], 1[N], 13[O], 3[C],
SER	92	OG	33	6	6[O], 2[N], 25[C],
LEU	94	CG	49	6	38[C], 3[N], 8[O],
LEU	94	CD2	58	6	3[N], 13[O], 42[C],
LEU	94	CD1	61	6	4[N], 10[O], 47[C],
THR	95	OG1	5	6	5[C],
ASP	96	OD2	22	6	1[F], 1[N], 20[C],
ASP	96	OD1	6	6	6[C],
ASP	96	CG	12	6	12[C],
PHE	99	CE2	3	6	3[C],
PHE	99	CD2	8	6	7[C], 1[O],
PHE	99	CE1	2	6	2[C],
PHE	99	CG	15	6	13[C], 1[O], 1[F],
PHE	99	CZ	1	6	1[C],
PHE	99	CD1	13	6	1[F], 12[C],
PHE	100	CE1	69	6	1[F], 4[N], 13[O], 51[C],
PHE	100	CD2	76	6	1[F], 4[N], 15[O], 56[C],
PHE	100	CD1	66	6	1[F], 3[N], 13[O], 49[C],
PHE	100	CG	68	6	51[C], 13[O], 3[N], 1[F],
PHE	100	CE2	80	6	1[F], 4[N], 18[O], 57[C],
PHE	100	CZ	73	6	54[C], 4[N], 14[O], 1[F],
LEU	119	CD2	1	6	1[O],
LYS	121	NZ	64	6	43[C], 15[O], 4[N], 2[P],
LYS	121	CE	56	6	12[O], 4[N], 40[C],
LYS	121	CD	49	6	36[C], 10[O], 3[N],
LYS	121	CG	48	6	35[C], 10[O], 3[N],
ASP	122	OD1	13	6	13[C],
ASP	122	CG	10	6	10[C],
ASP	122	OD2	5	6	5[C],
PHE	123	CG	35	6	32[C], 2[O], 1[F],
PHE	123	CE2	54	6	1[F], 3[N], 4[O], 46[C],
PHE	123	CD1	44	6	1[F], 2[N], 4[O], 37[C],
PHE	123	CE1	54	6	46[C], 3[N], 4[O], 1[F],
PHE	123	CD2	42	6	38[C], 3[O], 1[F],
PHE	123	CZ	65	6	1[F], 9[O], 4[N], 51[C],
LEU	124	CG	1	6	1[C],
LEU	142	CG	28	6	4[O], 2[N], 22[C],
LEU	142	CD1	27	6	6[O], 2[N], 19[C],
LEU	142	CD2	45	6	3[N], 7[O], 34[C], 1[F],
ILE	144	CD1	42	6	4[O], 3[N], 34[C], 1[F],
ILE	144	CG1	30	6	3[O], 1[N], 25[C], 1[F],
ILE	144	CG2	17	6	1[F], 12[C], 1[N], 3[O],
CYS	147	SG	7	6	1[O], 5[C], 1[F],
LEU	168	CD1	1	6	1[N],
LEU	168	CD2	3	6	1[N], 2[O],
GLU	170	OE2	55	6	1[F], 6[O], 3[N], 45[C],
GLU	170	CG	21	6	6[O], 2[N], 13[C],
GLU	170	CD	47	6	1[F], 37[C], 6[O], 3[N],
GLU	170	OE1	55	6	42[C], 3[N], 9[O], 1[F],
HIS	172	CE1	1	6	1[C],
HIS	172	NE2	3	6	3[C],
ASN	192	OD1	68	6	2[P], 1[F], 4[N], 17[O], 44[C],
ASN	192	CG	68	6	47[C], 4[N], 15[O], 1[F], 1[P],
ASN	192	ND2	78	6	18[O], 4[N], 55[C], 1[F],
ASN	193	ND2	3	6	3[O],
ARG	194	CZ	69	6	2[P], 1[F], 41[C], 3[N], 22[O],
ARG	194	NE	72	6	4[N], 24[O], 41[C], 1[F], 2[P],
ARG	194	CG	57	6	36[C], 15[O], 4[N], 1[F], 1[P],
ARG	194	CD	75	6	2[P], 4[N], 21[O], 47[C], 1[F],
LEU	196	CD1	53	6	1[F], 45[C], 3[N], 4[O],
LEU	196	CG	52	6	6[O], 3[N], 42[C], 1[F],
LEU	196	CD2	63	6	1[F], 12[O], 3[N], 47[C],
PHE	199	CD1	34	6	25[C], 1[N], 7[O], 1[F],
PHE	199	CD2	35	6	26[C], 1[N], 7[O], 1[F],
PHE	199	CE1	34	6	1[F], 25[C], 7[O], 1[N],
PHE	199	CE2	36	6	27[C], 1[N], 7[O], 1[F],
PHE	199	CG	33	6	7[O], 25[C], 1[F],
PHE	199	CZ	33	6	1[N], 7[O], 24[C], 1[F],
VAL	201	CG2	11	6	1[P], 4[C], 6[O],
VAL	201	CG1	2	6	2[O],
LEU	203	CD2	1	6	1[O],
ILE	220	CG2	1	6	1[O],
GLU	222	OE2	24	6	15[C], 1[N], 8[O],
GLU	222	OE1	41	6	27[C], 11[O], 3[N],
GLU	222	CG	24	6	9[O], 2[N], 13[C],
GLU	222	CD	33	6	22[C], 9[O], 2[N],
SER	223	OG	62	6	2[P], 37[C], 19[O], 4[N],
ILE	225	CD1	12	6	8[O], 2[C], 2[P],
ILE	225	CG2	5	6	2[P], 3[O],
ILE	225	CG1	9	6	6[O], 1[C], 2[P],
LEU	243	CG	29	6	13[C], 2[N], 12[O], 2[P],
LEU	243	CD1	33	6	11[O], 2[N], 20[C],
LEU	243	CD2	44	6	22[C], 17[O], 3[N], 2[P],
VAL	244	CG2	14	6	3[C], 9[O], 2[P],
VAL	244	CG1	14	6	9[O], 3[C], 2[P],
GLU	246	CG	23	6	2[P], 7[C], 1[N], 13[O],
GLU	246	CD	27	6	9[C], 1[N], 15[O], 2[P],
GLU	246	OE1	26	6	7[C], 16[O], 1[N], 2[P],
GLU	246	OE2	25	6	2[P], 1[N], 12[O], 10[C],
SER	247	OG	10	6	2[P], 8[O],
PHE	248	CE1	2	6	2[O],
PHE	248	CD2	1	6	1[O],
PHE	248	CG	2	6	2[O],
PHE	248	CD1	4	6	1[P], 3[O],
PHE	248	CZ	1	6	1[O],
PHE	248	CE2	1	6	1[O],
MET	249	CG	3	6	1[P], 2[O],
LYS	250	NZ	4	6	1[P], 3[O],
LYS	250	CE	5	6	4[O], 1[P],
LYS	250	CD	1	6	1[O],
LYS	250	CG	1	6	1[O],
LEU	261	CD2	1	6	1[O],
Total = 131


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