Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: BGP_B_4(4PBG) / Model_23(4PBG/B) = [5.1]	Download	451.80	22.77	MTKTLPKDFIFGGATAAYQAEGATHTDGKGPVAWDKYLEDNYWYTAEPASDFYNRYPVDLKLAEEYGVNGIRISIAWSRIFPTGYGQVNAKGVEFYHNLFAECHKRHVEPFVTLHHFDTPEALHSNGDFLNRENIEHFVDYAAFCFEEFPEVNYWTTFNEIGPIGDGQYLVGKFPPGIQYDLAKVFQSHHNMMVSHARAVKLYKDKGYKGEIGVVHALPTKYPLDHENPADVRAAELEDIIHNKFILDATYLGRYSAETMEGVNHILSVNGGSLDLREEDFTALEAAKDLNDFLGINYYMSDWMEAFDGETEIIHNGKGKKGSSKYQIKGVGRRVAPDYVPRTDWDWIIYPQGLYDQIMRVKKDYPNYKKIYITENGLGYKDEFVDNTVYDDGRIDYVKQHLEILSDAIADGANVKGYFIWSLMDVFSWSNGYEKRYGLFYVDFETQERYPKKSAHWYKKVAETQIID
Complex: CTS_B_6(2CBU) / Model_99(2CBU/B) = [4.6]	Download	453.31	32.24	MTKTLPKDFIFGGATAAYQAEGATHTDGKGPVAWDKYLEDNYWYTAEPASDFYNRYPVDLKLAEEYGVNGIRISIAWSRIFPTGYGQVNAKGVEFYHNLFAECHKRHVEPFVTLHHFDTPEALHSNGDFLNRENIEHFVDYAAFCFEEFPEVNYWTTFNEIGPIGDGQYLVGKFPPGIQYDLAKVFQSHHNMMVSHARAVKLYKDKGYKGEIGVVHALPTKYPLDHENPADVRAAELEDIIHNKFILDATYLGRYSAETMEGVNHILSVNGGSLDLREEDFTALEAAKDLNDFLGINYYMSDWMEAFDGETEIIHNGKGKKGSSKYQIKGVGRRVAPDYVPRTDWDWIIYPQGLYDQIMRVKKDYPNYKKIYITENGLGYKDEFVDNTVYDDGRIDYVKQHLEILSDAIADGANVKGYFIWSLMDVFSWSNGYEKRYGLFYVDFETQERYPKKSAHWYKKVAETQIID
Complex: GOX_B_9(2J78) / Model_89(2J78/B) = [4.4]	Download	435.55	35.94	MTKTLPKDFIFGGATAAYQAEGATHTDGKGPVAWDKYLEDNYWYTAEPASDFYNRYPVDLKLAEEYGVNGIRISIAWSRIFPTGYGQVNAKGVEFYHNLFAECHKRHVEPFVTLHHFDTPEALHSNGDFLNRENIEHFVDYAAFCFEEFPEVNYWTTFNEIGPIGDGQYLVGKFPPGIQYDLAKVFQSHHNMMVSHARAVKLYKDKGYKGEIGVVHALPTKYPLDHENPADVRAAELEDIIHNKFILDATYLGRYSAETMEGVNHILSVNGGSLDLREEDFTALEAAKDLNDFLGINYYMSDWMEAFDGETEIIHNGKGKKGSSKYQIKGVGRRVAPDYVPRTDWDWIIYPQGLYDQIMRVKKDYPNYKKIYITENGLGYKDEFVDNTVYDDGRIDYVKQHLEILSDAIADGANVKGYFIWSLMDVFSWSNGYEKRYGLFYVDFETQERYPKKSAHWYKKVAETQIID
Complex: 8P2_A_7(5N6T) / Model_60(5N6T/A) = [4.3]	Download	402.90	27.33	MTKTLPKDFIFGGATAAYQAEGATHTDGKGPVAWDKYLEDNYWYTAEPASDFYNRYPVDLKLAEEYGVNGIRISIAWSRIFPTGYGQVNAKGVEFYHNLFAECHKRHVEPFVTLHHFDTPEALHSNGDFLNRENIEHFVDYAAFCFEEFPEVNYWTTFNEIGPIGDGQYLVGKFPPGIQYDLAKVFQSHHNMMVSHARAVKLYKDKGYKGEIGVVHALPTKYPLDHENPADVRAAELEDIIHNKFILDATYLGRYSAETMEGVNHILSVNGGSLDLREEDFTALEAAKDLNDFLGINYYMSDWMEAFDGETEIIHNGKGKKGSSKYQIKGVGRRVAPDYVPRTDWDWIIYPQGLYDQIMRVKKDYPNYKKIYITENGLGYKDEFVDNTVYDDGRIDYVKQHLEILSDAIADGANVKGYFIWSLMDVFSWSNGYEKRYGLFYVDFETQERYPKKSAHWYKKVAETQIID
Complex: GIM_B_7(2CES) / Model_95(2CES/B) = [4.3]	Download	548.52	32.84	MTKTLPKDFIFGGATAAYQAEGATHTDGKGPVAWDKYLEDNYWYTAEPASDFYNRYPVDLKLAEEYGVNGIRISIAWSRIFPTGYGQVNAKGVEFYHNLFAECHKRHVEPFVTLHHFDTPEALHSNGDFLNRENIEHFVDYAAFCFEEFPEVNYWTTFNEIGPIGDGQYLVGKFPPGIQYDLAKVFQSHHNMMVSHARAVKLYKDKGYKGEIGVVHALPTKYPLDHENPADVRAAELEDIIHNKFILDATYLGRYSAETMEGVNHILSVNGGSLDLREEDFTALEAAKDLNDFLGINYYMSDWMEAFDGETEIIHNGKGKKGSSKYQIKGVGRRVAPDYVPRTDWDWIIYPQGLYDQIMRVKKDYPNYKKIYITENGLGYKDEFVDNTVYDDGRIDYVKQHLEILSDAIADGANVKGYFIWSLMDVFSWSNGYEKRYGLFYVDFETQERYPKKSAHWYKKVAETQIID
Consensus [pKd Mean = 4.54]	-	458 (s=48)	30 (s=4)	MTKTLPKDFIFGGATAAYQAEGATHTDGKGPVAWDKYLEDNYWYTAEPASDFYNRYPVDLKLAEEYGVNGIRISIAWSRIFPTGYGQVNAKGVEFYHNLFAECHKRHVEPFVTLHHFDTPEALHSNGDFLNRENIEHFVDYAAFCFEEFPEVNYWTTFNEIGPIGDGQYLVGKFPPGIQYDLAKVFQSHHNMMVSHARAVKLYKDKGYKGEIGVVHALPTKYPLDHENPADVRAAELEDIIHNKFILDATYLGRYSAETMEGVNHILSVNGGSLDLREEDFTALEAAKDLNDFLGINYYMSDWMEAFDGETEIIHNGKGKKGSSKYQIKGVGRRVAPDYVPRTDWDWIIYPQGLYDQIMRVKKDYPNYKKIYITENGLGYKDEFVDNTVYDDGRIDYVKQHLEILSDAIADGANVKGYFIWSLMDVFSWSNGYEKRYGLFYVDFETQERYPKKSAHWYKKVAETQIID

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	19	OE1	203	17	17[N], 81[O], 103[C], 2[P],
GLN	19	CG	122	17	52[O], 70[C],
GLN	19	CD	192	17	13[N], 77[O], 100[C], 2[P],
GLN	19	NE2	197	17	1[P], 102[C], 78[O], 16[N],
ARG	72	CD	6	17	6[O],
ARG	72	NE	13	17	13[O],
ARG	72	CZ	80	17	32[O], 8[N], 40[C],
THR	113	OG1	2	17	2[O],
THR	113	CG2	11	17	11[O],
HIS	116	CG	120	17	7[N], 49[O], 64[C],
HIS	116	NE2	186	17	103[C], 17[N], 66[O],
HIS	116	CE1	169	17	91[C], 61[O], 17[N],
HIS	116	CD2	159	17	59[O], 15[N], 85[C],
HIS	116	ND1	135	17	69[C], 12[N], 54[O],
PHE	117	CE2	102	17	1[P], 49[C], 43[O], 9[N],
PHE	117	CE1	160	17	58[O], 16[N], 86[C],
PHE	117	CG	77	17	2[N], 35[O], 40[C],
PHE	117	CZ	142	17	16[N], 47[O], 79[C],
PHE	117	CD1	128	17	11[N], 53[O], 64[C],
PHE	117	CD2	72	17	35[C], 37[O],
ASN	159	ND2	164	17	88[C], 17[N], 59[O],
ASN	159	OD1	150	17	45[O], 17[N], 88[C],
ASN	159	CG	147	17	44[O], 17[N], 86[C],
GLU	160	OE2	197	17	104[C], 18[N], 75[O],
GLU	160	CD	196	17	74[O], 18[N], 104[C],
GLU	160	CG	154	17	46[O], 17[N], 91[C],
GLU	160	OE1	201	17	78[O], 18[N], 1[P], 104[C],
PRO	163	CD	32	17	14[O], 7[N], 11[C],
PRO	163	CG	79	17	15[N], 25[O], 39[C],
LYS	173	CG	1	17	1[O],
LYS	173	CD	2	17	1[P], 1[O],
LYS	173	CE	4	17	2[O], 1[C], 1[P],
LYS	173	NZ	7	17	5[O], 1[P], 1[C],
PHE	174	CE1	19	17	14[O], 1[P], 4[C],
PHE	174	CG	2	17	2[C],
PHE	174	CZ	97	17	7[N], 37[O], 52[C], 1[P],
PHE	174	CD2	6	17	4[O], 2[C],
PHE	174	CD1	4	17	1[C], 3[O],
PHE	174	CE2	119	17	1[N], 55[O], 63[C],
VAL	215	CG1	53	17	26[C], 18[O], 9[N],
ASN	297	CG	134	17	33[O], 17[N], 84[C],
ASN	297	ND2	163	17	46[O], 17[N], 100[C],
ASN	297	OD1	100	17	59[C], 17[N], 24[O],
TYR	299	CD1	170	17	100[C], 2[P], 18[N], 50[O],
TYR	299	CE1	196	17	72[O], 18[N], 2[P], 104[C],
TYR	299	CD2	176	17	18[N], 55[O], 101[C], 2[P],
TYR	299	CG	149	17	94[C], 2[P], 18[N], 35[O],
TYR	299	CZ	202	17	2[P], 104[C], 78[O], 18[N],
TYR	299	CE2	196	17	73[O], 18[N], 2[P], 103[C],
MET	300	CE	3	17	1[C], 2[O],
SER	301	OG	2	17	2[C],
HIS	315	ND1	1	17	1[O],
HIS	315	CE1	4	17	1[P], 3[O],
HIS	315	NE2	3	17	1[P], 2[O],
THR	343	OG1	1	17	1[O],
TRP	345	CD1	62	17	24[O], 4[N], 2[P], 32[C],
TRP	345	CD2	69	17	3[N], 30[O], 35[C], 1[P],
TRP	345	CZ2	98	17	53[C], 8[N], 37[O],
TRP	345	CE3	37	17	18[C], 18[O], 1[N],
TRP	345	NE1	98	17	38[O], 8[N], 1[P], 51[C],
TRP	345	CZ3	70	17	1[N], 30[O], 39[C],
TRP	345	CE2	99	17	52[C], 1[P], 8[N], 38[O],
TRP	345	CG	43	17	2[P], 19[C], 20[O], 2[N],
TRP	347	CZ3	151	17	80[C], 2[P], 18[N], 51[O],
TRP	347	NE1	43	17	3[N], 22[O], 16[C], 2[P],
TRP	347	CD1	20	17	16[O], 1[N], 2[P], 1[C],
TRP	347	CG	24	17	3[C], 2[P], 2[N], 17[O],
TRP	347	CD2	70	17	2[P], 32[C], 28[O], 8[N],
TRP	347	CE2	83	17	30[O], 10[N], 2[P], 41[C],
TRP	347	CZ2	140	17	18[N], 49[O], 71[C], 2[P],
TRP	347	CE3	93	17	47[C], 2[P], 12[N], 32[O],
THR	374	OG1	6	17	6[O],
GLU	375	OE2	202	17	1[P], 104[C], 79[O], 18[N],
GLU	375	CD	199	17	104[C], 1[P], 18[N], 76[O],
GLU	375	CG	186	17	103[C], 66[O], 17[N],
GLU	375	OE1	200	17	1[P], 104[C], 77[O], 18[N],
TRP	421	NE1	206	17	18[N], 82[O], 104[C], 2[P],
TRP	421	CD1	205	17	2[P], 104[C], 81[O], 18[N],
TRP	421	CE3	198	17	104[C], 76[O], 18[N],
TRP	421	CZ3	189	17	69[O], 17[N], 103[C],
TRP	421	CG	201	17	1[P], 104[C], 78[O], 18[N],
TRP	421	CZ2	203	17	2[P], 104[C], 79[O], 18[N],
TRP	421	CD2	201	17	78[O], 18[N], 1[P], 104[C],
TRP	421	CE2	205	17	104[C], 2[P], 18[N], 81[O],
SER	422	OG	50	17	22[C], 28[O],
VAL	426	CG2	99	17	39[O], 60[C],
VAL	426	CG1	16	17	16[O],
PHE	427	CD2	1	17	1[O],
SER	428	OG	127	17	66[C], 2[P], 1[N], 58[O],
TRP	429	CD2	183	17	12[N], 73[O], 97[C], 1[P],
TRP	429	CE2	193	17	16[N], 76[O], 100[C], 1[P],
TRP	429	CZ3	75	17	34[O], 41[C],
TRP	429	NE1	205	17	18[N], 81[O], 104[C], 2[P],
TRP	429	CD1	206	17	2[P], 104[C], 82[O], 18[N],
TRP	429	CE3	86	17	36[O], 50[C],
TRP	429	CZ2	170	17	92[C], 13[N], 65[O],
TRP	429	CG	193	17	2[P], 100[C], 78[O], 13[N],
SER	430	OG	10	17	1[C], 2[P], 7[O],
ASN	431	ND2	41	17	1[N], 25[O], 13[C], 2[P],
ASN	431	OD1	22	17	7[C], 2[P], 13[O],
ASN	431	CG	24	17	2[C], 2[P], 1[N], 19[O],
LYS	435	NZ	20	17	12[O], 6[C], 2[P],
LYS	435	CE	14	17	8[O], 4[C], 2[P],
LYS	435	CD	14	17	9[O], 3[C], 2[P],
LYS	435	CG	15	17	10[O], 1[N], 2[P], 2[C],
TYR	437	CE1	171	17	14[N], 61[O], 94[C], 2[P],
TYR	437	CZ	160	17	87[C], 2[P], 15[N], 56[O],
TYR	437	CE2	149	17	86[C], 2[P], 12[N], 49[O],
TYR	437	CG	131	17	8[N], 47[O], 74[C], 2[P],
TYR	437	CD1	156	17	59[O], 11[N], 2[P], 84[C],
TYR	437	CD2	136	17	47[O], 8[N], 2[P], 79[C],
Total = 111


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