Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: ACP_A_4(4ZDK) / Model_1(4ZDK/A) = [5.7]	Download	1273.86	12.06	MTKYIFVTGGVVSSIGKGIVAASLGRLLKNRGLKVTIQKFDPYINVDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTTGKIYSEVLRKERKGEYLGATVQVIPHITNEIKEKIMRAAKMTDSDVIITEVGGTVGDIESLPFLEALRQMKADVGTDNVMYIHTTLIPYLKAAGEMKTKPTQHSVKELRGLGIQPNILVVRTEQPVSQSVKNKLAQFCDVEPEAVIESPDVDTLYSIPLVLQAQGMDQIVCDHLKLDTPEADMTEWKELEERVLNLKKKVRIALVGKYVELPDAYISVVEALKHSGFAYNSDIEIDWIKAQELTRENVEERLKDADGILVPGGFGDRGVEGKIEAIRYARENDVPFLGICLGMQMACVEFARNVVGLEDASSAETNPDTANNIIDLMADQENIENLGGTLRLGLYPCKIKKGTKTAEAYDGADVVQERHRHRYEFNNKYRQLFEEQGLVFSGVSPDNRLVEIVELPEKKFFVGCQFHPELISRPNRPQKLIKAFVGASLADHETK
Complex: ADP_B_6(2AD5) / Model_30(2AD5/B) = [5.3]	Download	1270.64	4.81	MTKYIFVTGGVVSSIGKGIVAASLGRLLKNRGLKVTIQKFDPYINVDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTTGKIYSEVLRKERKGEYLGATVQVIPHITNEIKEKIMRAAKMTDSDVIITEVGGTVGDIESLPFLEALRQMKADVGTDNVMYIHTTLIPYLKAAGEMKTKPTQHSVKELRGLGIQPNILVVRTEQPVSQSVKNKLAQFCDVEPEAVIESPDVDTLYSIPLVLQAQGMDQIVCDHLKLDTPEADMTEWKELEERVLNLKKKVRIALVGKYVELPDAYISVVEALKHSGFAYNSDIEIDWIKAQELTRENVEERLKDADGILVPGGFGDRGVEGKIEAIRYARENDVPFLGICLGMQMACVEFARNVVGLEDASSAETNPDTANNIIDLMADQENIENLGGTLRLGLYPCKIKKGTKTAEAYDGADVVQERHRHRYEFNNKYRQLFEEQGLVFSGVSPDNRLVEIVELPEKKFFVGCQFHPELISRPNRPQKLIKAFVGASLADHETK
Complex: UTP_A_3(4ZDJ) / Model_3(4ZDJ/A) = [4.6]	Download	1330.56	15.80	MTKYIFVTGGVVSSIGKGIVAASLGRLLKNRGLKVTIQKFDPYINVDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTTGKIYSEVLRKERKGEYLGATVQVIPHITNEIKEKIMRAAKMTDSDVIITEVGGTVGDIESLPFLEALRQMKADVGTDNVMYIHTTLIPYLKAAGEMKTKPTQHSVKELRGLGIQPNILVVRTEQPVSQSVKNKLAQFCDVEPEAVIESPDVDTLYSIPLVLQAQGMDQIVCDHLKLDTPEADMTEWKELEERVLNLKKKVRIALVGKYVELPDAYISVVEALKHSGFAYNSDIEIDWIKAQELTRENVEERLKDADGILVPGGFGDRGVEGKIEAIRYARENDVPFLGICLGMQMACVEFARNVVGLEDASSAETNPDTANNIIDLMADQENIENLGGTLRLGLYPCKIKKGTKTAEAYDGADVVQERHRHRYEFNNKYRQLFEEQGLVFSGVSPDNRLVEIVELPEKKFFVGCQFHPELISRPNRPQKLIKAFVGASLADHETK
Consensus [pKd Mean = 5.20]	-	1291 (s=27)	10 (s=4)	MTKYIFVTGGVVSSIGKGIVAASLGRLLKNRGLKVTIQKFDPYINVDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTTGKIYSEVLRKERKGEYLGATVQVIPHITNEIKEKIMRAAKMTDSDVIITEVGGTVGDIESLPFLEALRQMKADVGTDNVMYIHTTLIPYLKAAGEMKTKPTQHSVKELRGLGIQPNILVVRTEQPVSQSVKNKLAQFCDVEPEAVIESPDVDTLYSIPLVLQAQGMDQIVCDHLKLDTPEADMTEWKELEERVLNLKKKVRIALVGKYVELPDAYISVVEALKHSGFAYNSDIEIDWIKAQELTRENVEERLKDADGILVPGGFGDRGVEGKIEAIRYARENDVPFLGICLGMQMACVEFARNVVGLEDASSAETNPDTANNIIDLMADQENIENLGGTLRLGLYPCKIKKGTKTAEAYDGADVVQERHRHRYEFNNKYRQLFEEQGLVFSGVSPDNRLVEIVELPEKKFFVGCQFHPELISRPNRPQKLIKAFVGASLADHETK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	7	CG1	2	3	2[O],
VAL	12	CG1	1	3	1[O],
VAL	12	CG2	2	3	2[O],
SER	13	OG	18	3	1[C], 5[P], 12[O],
SER	14	OG	43	3	9[C], 8[P], 26[O],
ILE	15	CD1	18	3	1[N], 11[O], 3[C], 3[P],
ILE	15	CG2	30	3	6[P], 6[C], 2[N], 16[O],
ILE	15	CG1	41	3	23[O], 3[N], 6[P], 9[C],
LYS	17	NZ	23	3	17[O], 1[C], 5[P],
LYS	17	CE	24	3	1[C], 6[P], 17[O],
LYS	17	CD	29	3	21[O], 7[P], 1[C],
LYS	17	CG	31	3	22[O], 2[C], 7[P],
ILE	19	CD1	71	3	6[P], 28[C], 9[N], 28[O],
ILE	19	CG2	66	3	22[O], 12[N], 29[C], 3[P],
ILE	19	CG1	79	3	30[O], 12[N], 7[P], 30[C],
VAL	20	CG2	39	3	14[O], 9[N], 3[P], 13[C],
VAL	20	CG1	10	3	4[C], 2[O], 4[N],
SER	23	OG	13	3	5[N], 1[O], 7[C],
LYS	39	CG	6	3	1[P], 5[O],
LYS	39	CE	21	3	1[C], 4[P], 16[O],
LYS	39	CD	11	3	7[O], 1[C], 3[P],
LYS	39	NZ	23	3	17[O], 5[P], 1[C],
ASP	41	OD1	6	3	1[C], 1[P], 4[O],
ASP	41	OD2	4	3	3[O], 1[P],
ASP	41	CG	4	3	3[O], 1[P],
PRO	42	CD	4	3	1[P], 3[O],
PRO	42	CG	1	3	1[O],
TYR	43	CD2	2	3	2[O],
TYR	43	CE2	4	3	3[O], 1[P],
TYR	43	CZ	1	3	1[O],
HIS	56	ND1	1	3	1[O],
HIS	56	CE1	1	3	1[O],
ASP	69	OD2	15	3	10[O], 1[C], 4[P],
ASP	69	CG	8	3	6[O], 1[C], 1[P],
ASP	69	OD1	5	3	1[P], 1[C], 3[O],
LEU	70	CG	10	3	6[O], 3[P], 1[C],
LEU	70	CD2	7	3	6[O], 1[P],
LEU	70	CD1	27	3	6[P], 5[C], 16[O],
ASP	71	OD1	39	3	7[C], 8[P], 24[O],
ASP	71	OD2	33	3	23[O], 8[P], 2[C],
ASP	71	CG	31	3	8[P], 2[C], 21[O],
HIS	74	CE1	43	3	23[O], 2[N], 4[P], 14[C],
HIS	74	NE2	42	3	5[P], 14[C], 2[N], 21[O],
HIS	74	CD2	32	3	18[O], 5[P], 9[C],
HIS	74	ND1	28	3	16[O], 5[P], 7[C],
HIS	74	CG	21	3	3[P], 5[C], 13[O],
TYR	75	CE1	7	3	7[O],
TYR	75	CZ	3	3	3[O],
GLU	141	CG	21	3	15[O], 5[P], 1[C],
GLU	141	CD	27	3	20[O], 1[C], 6[P],
GLU	141	OE1	29	3	22[O], 1[C], 6[P],
GLU	141	OE2	32	3	1[C], 8[P], 23[O],
THR	145	OG1	7	3	6[O], 1[P],
GLU	150	OE1	1	3	1[O],
THR	175	CG2	9	3	2[P], 1[N], 6[O],
THR	175	OG1	7	3	1[P], 6[O],
VAL	210	CG1	7	3	4[N], 1[O], 2[C],
VAL	210	CG2	1	3	1[O],
ARG	212	CZ	46	3	26[C], 12[N], 8[O],
ARG	212	CG	25	3	13[C], 4[O], 8[N],
ARG	212	NE	54	3	16[O], 12[N], 1[P], 25[C],
ARG	212	CD	42	3	11[O], 12[N], 19[C],
SER	239	OG	19	3	7[N], 2[O], 10[C],
PRO	240	CG	4	3	1[C], 3[N],
PRO	240	CD	9	3	5[N], 2[O], 2[C],
ASP	241	OD1	40	3	21[C], 12[N], 7[O],
ASP	241	CG	38	3	6[O], 12[N], 20[C],
ASP	241	OD2	27	3	11[N], 3[O], 13[C],
VAL	242	CG2	39	3	21[C], 12[N], 6[O],
VAL	242	CG1	29	3	15[C], 3[O], 11[N],
ASP	243	OD1	1	3	1[C],
LEU	245	CG	57	3	16[O], 12[N], 1[P], 28[C],
LEU	245	CD1	56	3	2[P], 28[C], 16[O], 10[N],
LEU	245	CD2	64	3	20[O], 12[N], 29[C], 3[P],
SER	247	OG	5	3	3[N], 2[C],
ILE	248	CG2	27	3	15[C], 2[O], 10[N],
ILE	248	CD1	52	3	25[C], 1[P], 14[O], 12[N],
ILE	248	CG1	39	3	20[C], 12[N], 7[O],
VAL	251	CG1	8	3	3[C], 2[O], 3[N],
VAL	251	CG2	9	3	3[C], 2[O], 4[N],
LEU	252	CD1	2	3	1[C], 1[O],
LEU	252	CD2	5	3	2[C], 1[O], 2[N],
LEU	252	CG	4	3	1[C], 1[O], 2[N],
ASP	304	OD1	25	3	10[C], 2[P], 13[O],
ASP	304	CG	20	3	2[P], 8[C], 10[O],
ASP	304	OD2	36	3	12[C], 5[P], 19[O],
ILE	307	CG2	1	3	1[O],
ILE	307	CG1	4	3	2[O], 2[C],
ILE	307	CD1	9	3	6[O], 3[C],
GLU	311	CD	1	3	1[O],
GLU	311	OE2	2	3	2[O],
LYS	314	NZ	1	3	1[O],
Total = 92


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