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2auu

HYDROLASE

HEADER

INORGANIC PYROPHOSPHATASE COMPLEXED WITH MAGNESIUM PYROPHOSPHATE AND FLUORIDE

TITLE

INORGANIC PYROPHOSPHATASE

COMPND

MG C 202
20	Y	GLU
29	Y	LYS
31	Y	GLU
57	Y	TYR
67	Y	ASP
68	Y	PRO
70	Y	ASP
MG E 202
20	A	GLU
29	A	LYS
31	A	GLU
57	A	TYR
67	A	ASP
68	A	PRO
70	A	ASP
MG S 202
20	O	GLU
29	O	LYS
31	O	GLU
57	O	TYR
67	O	ASP
68	O	PRO
70	O	ASP

MG Y 202
20	U	GLU
29	U	LYS
31	U	GLU
55	U	TYR
57	U	TYR
67	U	ASP
68	U	PRO
70	U	ASP
MG O 202
20	K	GLU
29	K	LYS
31	K	GLU
57	K	TYR
67	K	ASP
68	K	PRO
70	K	ASP
MG I 202
20	E	GLU
29	E	LYS
31	E	GLU
55	E	TYR
57	E	TYR
67	E	ASP
68	E	PRO

POP G 180
70	E	ASP
29	Y	LYS
31	Y	GLU
43	Y	ARG
51	Y	TYR
55	Y	TYR
65	Y	ASP
67	Y	ASP
70	Y	ASP
97	Y	ASP
98	Y	GLU
99	Y	ALA
102	Y	ASP
104	Y	LYS
141	Y	TYR
142	Y	LYS
148	Y	LYS
POP I 180
29	A	LYS
31	A	GLU
43	A	ARG
51	A	TYR
55	A	TYR
65	A	ASP

POP W 180
67	A	ASP
70	A	ASP
97	A	ASP
98	A	GLU
99	A	ALA
102	A	ASP
104	A	LYS
141	A	TYR
142	A	LYS
148	A	LYS
29	O	LYS
31	O	GLU
43	O	ARG
51	O	TYR
55	O	TYR
65	O	ASP
67	O	ASP
70	O	ASP
97	O	ASP
98	O	GLU
99	O	ALA
102	O	ASP
104	O	LYS
141	O	TYR

POP C 180
142	O	LYS
148	O	LYS
29	U	LYS
31	U	GLU
43	U	ARG
51	U	TYR
55	U	TYR
65	U	ASP
67	U	ASP
70	U	ASP
97	U	ASP
98	U	GLU
99	U	ALA
102	U	ASP
104	U	LYS
141	U	TYR
142	U	LYS
148	U	LYS
POP S 180
29	K	LYS
31	K	GLU
43	K	ARG
51	K	TYR
55	K	TYR

POP M 180
65	K	ASP
67	K	ASP
70	K	ASP
97	K	ASP
98	K	GLU
99	K	ALA
102	K	ASP
104	K	LYS
141	K	TYR
142	K	LYS
148	K	LYS
29	E	LYS
31	E	GLU
43	E	ARG
51	E	TYR
55	E	TYR
65	E	ASP
67	E	ASP
70	E	ASP
97	E	ASP
98	E	GLU
99	E	ALA
102	E	ASP
104	E	LYS

MG F 204
141	E	TYR
142	E	LYS
148	E	LYS
31	Y	GLU
42	Y	ASP
43	Y	ARG
67	Y	ASP
98	Y	GLU
148	Y	LYS
MG H 204
31	A	GLU
42	A	ASP
43	A	ARG
67	A	ASP
98	A	GLU
148	A	LYS
MG V 204
31	O	GLU
42	O	ASP
43	O	ARG
67	O	ASP
98	O	GLU
148	O	LYS

MG B 204
31	U	GLU
42	U	ASP
43	U	ARG
67	U	ASP
98	U	GLU
148	U	LYS
MG R 204
31	K	GLU
42	K	ASP
43	K	ARG
67	K	ASP
98	K	GLU
148	K	LYS
MG L 204
31	E	GLU
42	E	ASP
43	E	ARG
67	E	ASP
98	E	GLU
148	E	LYS
MG U 201
63	O	SER
65	O	ASP
68	O	PRO

MG Q 201
70	O	ASP
102	O	ASP
63	K	SER
65	K	ASP
68	K	PRO
70	K	ASP
102	K	ASP
F X 211
65	O	ASP
67	O	ASP
68	O	PRO
70	O	ASP
F T 211
65	K	ASP
67	K	ASP
68	K	PRO
70	K	ASP
F J 211
65	A	ASP
67	A	ASP
68	A	PRO
70	A	ASP
F H 211
65	Y	ASP

MG E 201
67	Y	ASP
68	Y	PRO
70	Y	ASP
65	Y	ASP
68	Y	PRO
70	Y	ASP
102	Y	ASP
MG D 203
65	Y	ASP
97	Y	ASP
99	Y	ALA
102	Y	ASP
104	Y	LYS
141	Y	TYR
MG G 201
65	A	ASP
68	A	PRO
70	A	ASP
102	A	ASP
MG F 203
65	A	ASP
97	A	ASP
99	A	ALA
102	A	ASP

MG T 203
104	A	LYS
141	A	TYR
65	O	ASP
97	O	ASP
99	O	ALA
102	O	ASP
104	O	LYS
141	O	TYR
MG Z 203
65	U	ASP
97	U	ASP
99	U	ALA
102	U	ASP
104	U	LYS
141	U	TYR
F D 211
65	U	ASP
67	U	ASP
68	U	PRO
70	U	ASP
MG A 201
65	U	ASP
68	U	PRO
70	U	ASP

MG P 203
102	U	ASP
65	K	ASP
97	K	ASP
99	K	ALA
102	K	ASP
104	K	LYS
141	K	TYR
F N 211
65	E	ASP
67	E	ASP
68	E	PRO
70	E	ASP
MG K 201
65	E	ASP
68	E	PRO
70	E	ASP
102	E	ASP
MG J 203
65	E	ASP
97	E	ASP
99	E	ALA
102	E	ASP
104	E	LYS
141	E	TYR

Links to external databases:

LigPlot (hosted at the EBI):

no entry

» XML File

» XML Schema

» Coordinates (PDB)

» apo binding site (PDB)

» holo binding site (PDB)

apo-structure
pdb ID
1igp		Details
other holo-structures
pdb ID	Ligand Unique ID
2au8	PO4P_180 _MNS_201 _MNT_204 _MNQ_203 _CLO_208 _MNR_202	Details
	PO4T_180 _MNU_203 _MNW_201 _CLS_208 _MNX_204 _MNV_202
2au6	POPT_182 _MNS_203 __FX_211 _MNV_201 _MNU_202	Details
	POPP_182 _MNQ_202 _MNR_201 __FT_211 _MNO_203
	POPH_182 _MNG_203 _MNI_202 __FL_211 _MNJ_201
	POPR_182 _MNQ_203 _MNS_202 _MNT_201 __FV_211
	POPF_182 _MNG_202 _MNH_201 __FJ_211 _MNE_203
	POPD_182 __FH_211 _MNE_202 _MNC_203 _MNF_201
1i6t	POPD_411 _CAZ_302 _CAB_303 _CAA_301	Details
	POPX_411 _CAV_303 _CAU_301 _CAT_302
	POPT_411 _CAP_302 _CAR_303 _CAQ_301
	POPJ_411 _CAH_303 _CAG_301 _CAF_302
	POPH_411 _CAF_303 _CAE_301 _CAD_302
	POPN_411 _CAL_303 _CAK_301 _CAJ_302
2au9	POPS_180 _MNU_204 _MNQ_203 _MNT_201 _MNR_202 _CLP_208 __FV_211	Details
	POPH_180 _MNI_201 _CLE_208 _MNG_202 _MNJ_204 __FK_211 _MNF_203
	POPO_180 _MNM_203 _MNQ_204 _MNP_201 _MNN_202 _CLL_208 __FR_211
	POPK_180 _MNI_203 _CLH_208 _MNL_201 _MNJ_202 __FN_211 _MNM_204
	POPD_180 _MNC_202 _MNE_201 _CLA_208 _MNF_204 _MNB_203 __FG_211
	POPZ_180 _CLW_208 _MNB_204 __FC_211 _MNX_203 _MNA_201 _MNY_202

Ligand List Help

POP	NAME:	PYROPHOSPHATE 2-
	FORMULA:	H2 O7 P2
	SMILES:	OP([O-])(=O)OP(O)([O-])=O
MG	NAME:	MAGNESIUM ION
	FORMULA:	MG1
	SMILES:	[Mg++]
F	NAME:	FLUORIDE ION
	FORMULA:	F1
	SMILES:	[F-]

v9.7
April 2012 Interdisciplinary Research Institute, Computational Biology, Villeneuve d'Ascq, France
University College London, Biomolecular Structure and Modelling Unit, London, UK
Hospital for Sick Children and University of Toronto, Structural Biology and Biochemistry Program, Toronto, Canada

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