LigASite database of binding sites

holo-structure Help

2au9

HYDROLASE

HEADER

INORGANIC PYROPHOSPHATASE COMPLEXED WITH SUBSTRATE

TITLE

INORGANIC PYROPHOSPHATASE

COMPND

MN R 202
20	L	GLU
29	L	LYS
31	L	GLU
55	L	TYR
56	L	GLY
57	L	TYR
67	L	ASP
68	L	PRO
70	L	ASP
MN G 202
20	A	GLU
29	A	LYS
31	A	GLU
55	A	TYR
56	A	GLY
57	A	TYR
67	A	ASP
68	A	PRO
70	A	ASP
MN N 202
20	H	GLU
29	H	LYS
31	H	GLU
55	H	TYR

MN J 202
56	H	GLY
57	H	TYR
67	H	ASP
68	H	PRO
70	H	ASP
20	D	GLU
29	D	LYS
31	D	GLU
55	D	TYR
56	D	GLY
57	D	TYR
67	D	ASP
68	D	PRO
70	D	ASP
MN C 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

MN Y 202
20	S	GLU
29	S	LYS
31	S	GLU
55	S	TYR
56	S	GLY
57	S	TYR
67	S	ASP
68	S	PRO
70	S	ASP
POP S 180
29	L	LYS
31	L	GLU
43	L	ARG
51	L	TYR
55	L	TYR
65	L	ASP
67	L	ASP
70	L	ASP
97	L	ASP
98	L	GLU
99	L	ALA
102	L	ASP
141	L	TYR
142	L	LYS

POP H 180
148	L	LYS
29	A	LYS
31	A	GLU
43	A	ARG
51	A	TYR
55	A	TYR
65	A	ASP
67	A	ASP
70	A	ASP
97	A	ASP
98	A	GLU
102	A	ASP
141	A	TYR
142	A	LYS
148	A	LYS
POP O 180
29	H	LYS
31	H	GLU
43	H	ARG
51	H	TYR
55	H	TYR
65	H	ASP
67	H	ASP
70	H	ASP

POP K 180
97	H	ASP
98	H	GLU
102	H	ASP
141	H	TYR
142	H	LYS
148	H	LYS
29	D	LYS
31	D	GLU
43	D	ARG
51	D	TYR
55	D	TYR
65	D	ASP
67	D	ASP
70	D	ASP
97	D	ASP
98	D	GLU
102	D	ASP
141	D	TYR
142	D	LYS
148	D	LYS
POP D 180
29	W	LYS
31	W	GLU
43	W	ARG

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

MN U 204
142	S	LYS
148	S	LYS
31	L	GLU
42	L	ASP
43	L	ARG
67	L	ASP
98	L	GLU
MN J 204
31	A	GLU
42	A	ASP
43	A	ARG
67	A	ASP
98	A	GLU
MN Q 204
31	H	GLU
42	H	ASP
43	H	ARG
67	H	ASP
98	H	GLU
MN M 204
31	D	GLU
42	D	ASP
43	D	ARG
67	D	ASP

MN F 204
98	D	GLU
31	W	GLU
42	W	ASP
43	W	ARG
67	W	ASP
98	W	GLU
MN B 204
31	S	GLU
42	S	ASP
43	S	ARG
67	S	ASP
98	S	GLU
MN Q 203
65	L	ASP
97	L	ASP
99	L	ALA
102	L	ASP
CL P 208
55	L	TYR
95	L	MET
97	L	ASP
102	L	ASP
104	L	LYS
138	L	PHE

CL E 208
141	L	TYR
55	A	TYR
95	A	MET
97	A	ASP
102	A	ASP
104	A	LYS
138	A	PHE
141	A	TYR
CL L 208
55	H	TYR
95	H	MET
97	H	ASP
102	H	ASP
104	H	LYS
138	H	PHE
141	H	TYR
CL H 208
55	D	TYR
95	D	MET
97	D	ASP
102	D	ASP
104	D	LYS
138	D	PHE
141	D	TYR

CL A 208
55	W	TYR
95	W	MET
97	W	ASP
102	W	ASP
104	W	LYS
138	W	PHE
141	W	TYR
CL W 208
55	S	TYR
95	S	MET
97	S	ASP
102	S	ASP
104	S	LYS
138	S	PHE
141	S	TYR
MN T 201
63	L	SER
65	L	ASP
68	L	PRO
70	L	ASP
102	L	ASP
MN I 201
63	A	SER
65	A	ASP

MN P 201
68	A	PRO
70	A	ASP
102	A	ASP
63	H	SER
65	H	ASP
67	H	ASP
68	H	PRO
70	H	ASP
102	H	ASP
MN L 201
63	D	SER
65	D	ASP
68	D	PRO
70	D	ASP
102	D	ASP
MN E 201
63	W	SER
65	W	ASP
67	W	ASP
68	W	PRO
70	W	ASP
102	W	ASP
MN A 201
63	S	SER

F V 211
65	S	ASP
68	S	PRO
70	S	ASP
102	S	ASP
67	L	ASP
68	L	PRO
70	L	ASP
F N 211
67	D	ASP
68	D	PRO
70	D	ASP
MN F 203
65	A	ASP
97	A	ASP
99	A	ALA
102	A	ASP
MN M 203
65	H	ASP
97	H	ASP
99	H	ALA
102	H	ASP
MN I 203
65	D	ASP
97	D	ASP

MN B 203
99	D	ALA
102	D	ASP
65	W	ASP
97	W	ASP
99	W	ALA
102	W	ASP
MN X 203
65	S	ASP
97	S	ASP
99	S	ALA
102	S	ASP
F K 211
67	A	ASP
68	A	PRO
70	A	ASP
F R 211
67	H	ASP
68	H	PRO
70	H	ASP
F G 211
67	W	ASP
68	W	PRO
70	W	ASP

F C 211
67	S	ASP
68	S	PRO
70	S	ASP

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
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

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++]
CL	NAME:	CHLORIDE ION
	FORMULA:	CL1
	SMILES:	[Cl-]
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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