LigASite database of binding sites

holo-structure Help

1i6t

HYDROLASE

HEADER

STRUCTURE OF INORGANIC PYROPHOSPHATASE

TITLE

INORGANIC PYROPHOSPHATASE

COMPND

CA Z 302
20	U	GLU
29	U	LYS
31	U	GLU
55	U	TYR
56	U	GLY
57	U	TYR
67	U	ASP
68	U	PRO
70	U	ASP
CA T 302
20	O	GLU
29	O	LYS
31	O	GLU
55	O	TYR

CA P 302
56	O	GLY
57	O	TYR
67	O	ASP
68	O	PRO
70	O	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

CA F 302
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
CA D 302
20	Y	GLU
29	Y	LYS
31	Y	GLU
55	Y	TYR

CA J 302
56	Y	GLY
57	Y	TYR
67	Y	ASP
68	Y	PRO
70	Y	ASP
20	E	GLU
29	E	LYS
31	E	GLU
55	E	TYR
56	E	GLY
57	E	TYR
67	E	ASP
68	E	PRO
70	E	ASP

POP D 411
29	U	LYS
31	U	GLU
42	U	ASP
43	U	ARG
51	U	TYR
55	U	TYR
65	U	ASP
67	U	ASP
97	U	ASP
98	U	GLU
102	U	ASP
104	U	LYS
138	U	PHE
141	U	TYR

POP X 411
142	U	LYS
148	U	LYS
29	O	LYS
31	O	GLU
42	O	ASP
43	O	ARG
51	O	TYR
55	O	TYR
65	O	ASP
67	O	ASP
98	O	GLU
102	O	ASP
104	O	LYS
138	O	PHE

POP T 411
141	O	TYR
142	O	LYS
148	O	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
98	K	GLU
102	K	ASP
104	K	LYS

POP J 411
138	K	PHE
141	K	TYR
142	K	LYS
148	K	LYS
29	A	LYS
31	A	GLU
42	A	ASP
43	A	ARG
51	A	TYR
55	A	TYR
65	A	ASP
67	A	ASP
98	A	GLU
102	A	ASP

POP H 411
104	A	LYS
138	A	PHE
141	A	TYR
142	A	LYS
148	A	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
98	Y	GLU

POP N 411
102	Y	ASP
104	Y	LYS
138	Y	PHE
141	Y	TYR
142	Y	LYS
148	Y	LYS
29	E	LYS
31	E	GLU
42	E	ASP
43	E	ARG
51	E	TYR
55	E	TYR
65	E	ASP
67	E	ASP

CA A 301
97	E	ASP
98	E	GLU
102	E	ASP
104	E	LYS
138	E	PHE
141	E	TYR
142	E	LYS
148	E	LYS
63	U	SER
65	U	ASP
68	U	PRO
70	U	ASP
102	U	ASP

CA U 301
63	O	SER
65	O	ASP
68	O	PRO
70	O	ASP
102	O	ASP
CA Q 301
63	K	SER
65	K	ASP
68	K	PRO
70	K	ASP
102	K	ASP
CA G 301
63	A	SER
65	A	ASP

CA E 301
67	A	ASP
68	A	PRO
70	A	ASP
102	A	ASP
63	Y	SER
65	Y	ASP
67	Y	ASP
68	Y	PRO
70	Y	ASP
102	Y	ASP
CA K 301
63	E	SER
65	E	ASP
68	E	PRO

CA B 303
70	E	ASP
102	E	ASP
65	U	ASP
97	U	ASP
98	U	GLU
99	U	ALA
102	U	ASP
104	U	LYS
141	U	TYR
CA V 303
65	O	ASP
97	O	ASP
98	O	GLU
99	O	ALA

CA R 303
102	O	ASP
104	O	LYS
141	O	TYR
65	K	ASP
97	K	ASP
98	K	GLU
99	K	ALA
102	K	ASP
104	K	LYS
141	K	TYR
CA H 303
65	A	ASP
97	A	ASP
98	A	GLU

CA F 303
99	A	ALA
102	A	ASP
104	A	LYS
65	Y	ASP
97	Y	ASP
98	Y	GLU
99	Y	ALA
102	Y	ASP
104	Y	LYS
CA L 303
65	E	ASP
97	E	ASP
98	E	GLU
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

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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
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
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
CA	NAME:	CALCIUM ION
	FORMULA:	CA1
	SMILES:	[Ca++]

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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