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2au6

HYDROLASE

HEADER

CRYSTAL STRUCTURE OF CATALYTIC INTERMEDIATE OF INORGANIC PYROPHOSPHATASE

TITLE

INORGANIC PYROPHOSPHATASE

COMPND

MN U 202
20	M	GLU
29	M	LYS
31	M	GLU
55	M	TYR
56	M	GLY
57	M	TYR
67	M	ASP
68	M	PRO
70	M	ASP
MN Q 202
20	I	GLU
29	I	LYS
31	I	GLU
55	I	TYR
56	I	GLY
57	I	TYR
67	I	ASP
68	I	PRO
70	I	ASP
MN I 202
20	A	GLU
29	A	LYS
31	A	GLU
55	A	TYR

MN S 202
56	A	GLY
57	A	TYR
67	A	ASP
68	A	PRO
70	A	ASP
20	K	GLU
29	K	LYS
31	K	GLU
55	K	TYR
56	K	GLY
57	K	TYR
67	K	ASP
68	K	PRO
70	K	ASP
MN G 202
20	Y	GLU
29	Y	LYS
31	Y	GLU
55	Y	TYR
56	Y	GLY
57	Y	TYR
67	Y	ASP
68	Y	PRO
70	Y	ASP

MN E 202
20	W	GLU
29	W	LYS
31	W	GLU
55	W	TYR
56	W	GLY
57	W	TYR
67	W	ASP
68	W	PRO
70	W	ASP
POP T 182
29	M	LYS
31	M	GLU
42	M	ASP
43	M	ARG
51	M	TYR
55	M	TYR
65	M	ASP
67	M	ASP
70	M	ASP
97	M	ASP
98	M	GLU
102	M	ASP
104	M	LYS
138	M	PHE

POP P 182
142	M	LYS
29	I	LYS
31	I	GLU
42	I	ASP
43	I	ARG
51	I	TYR
55	I	TYR
65	I	ASP
67	I	ASP
70	I	ASP
97	I	ASP
98	I	GLU
99	I	ALA
102	I	ASP
104	I	LYS
138	I	PHE
142	I	LYS
POP H 182
29	A	LYS
31	A	GLU
42	A	ASP
43	A	ARG
51	A	TYR
55	A	TYR

POP R 182
65	A	ASP
67	A	ASP
70	A	ASP
97	A	ASP
98	A	GLU
99	A	ALA
102	A	ASP
104	A	LYS
138	A	PHE
142	A	LYS
29	K	LYS
31	K	GLU
42	K	ASP
43	K	ARG
51	K	TYR
55	K	TYR
65	K	ASP
67	K	ASP
70	K	ASP
97	K	ASP
98	K	GLU
99	K	ALA
102	K	ASP
104	K	LYS

POP F 182
138	K	PHE
142	K	LYS
29	Y	LYS
31	Y	GLU
42	Y	ASP
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
138	Y	PHE
142	Y	LYS
POP D 182
29	W	LYS
31	W	GLU
42	W	ASP
43	W	ARG
51	W	TYR

MN Q 203
55	W	TYR
65	W	ASP
67	W	ASP
70	W	ASP
97	W	ASP
98	W	GLU
102	W	ASP
104	W	LYS
138	W	PHE
142	W	LYS
65	K	ASP
95	K	MET
97	K	ASP
99	K	ALA
102	K	ASP
104	K	LYS
142	K	LYS
MN T 201
65	K	ASP
68	K	PRO
70	K	ASP
102	K	ASP
MN S 203
65	M	ASP

F X 211
95	M	MET
97	M	ASP
99	M	ALA
102	M	ASP
104	M	LYS
65	M	ASP
67	M	ASP
68	M	PRO
70	M	ASP
MN V 201
65	M	ASP
68	M	PRO
69	M	VAL
70	M	ASP
102	M	ASP
MN R 201
65	I	ASP
68	I	PRO
69	I	VAL
70	I	ASP
102	I	ASP
F T 211
65	I	ASP
67	I	ASP

MN O 203
68	I	PRO
70	I	ASP
65	I	ASP
95	I	MET
97	I	ASP
99	I	ALA
102	I	ASP
104	I	LYS
MN G 203
65	A	ASP
95	A	MET
97	A	ASP
99	A	ALA
102	A	ASP
104	A	LYS
F L 211
65	A	ASP
67	A	ASP
68	A	PRO
70	A	ASP
MN J 201
65	A	ASP
68	A	PRO
69	A	VAL

F V 211
70	A	ASP
102	A	ASP
65	K	ASP
67	K	ASP
68	K	PRO
70	K	ASP
MN H 201
65	Y	ASP
68	Y	PRO
70	Y	ASP
102	Y	ASP
F J 211
65	Y	ASP
67	Y	ASP
68	Y	PRO
70	Y	ASP
MN E 203
65	Y	ASP
95	Y	MET
97	Y	ASP
99	Y	ALA
102	Y	ASP
104	Y	LYS
142	Y	LYS

F H 211
65	W	ASP
67	W	ASP
68	W	PRO
70	W	ASP
MN C 203
65	W	ASP
95	W	MET
97	W	ASP
99	W	ALA
102	W	ASP
104	W	LYS
MN F 201
65	W	ASP
68	W	PRO
69	W	VAL
70	W	ASP
102	W	ASP

Links to external databases:

LigPlot (hosted at the EBI):

no entry

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» 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
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
2auu	POPG_180 _MGE_201 __FH_211 _MGF_204 _MGC_202 _MGD_203	Details
	POPI_180 __FJ_211 _MGE_202 _MGH_204 _MGG_201 _MGF_203
	POPW_180 _MGV_204 _MGS_202 __FX_211 _MGT_203 _MGU_201
	POPC_180 _MGZ_203 _MGY_202 __FD_211 _MGB_204 _MGA_201
	POPS_180 _MGP_203 __FT_211 _MGQ_201 _MGO_202 _MGR_204
	POPM_180 __FN_211 _MGK_201 _MGI_202 _MGJ_203 _MGL_204
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
MN	NAME:	MANGANESE (II) ION
	FORMULA:	MN1
	SMILES:	[Mn++]
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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