Structure of PDB 4hxv Chain A Binding Site BS02

Receptor Information
>4hxv Chain A (length=317) Species: 5759 (Entamoeba histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSFDKELALALEIVQVSCKITTSVAEHTLTDQTQIKNDKSPVTVGDYSVQ
AYVNKKIHETFPEDQIVAEEDTKTIPEDIFAKVCKHVQIYSDMKDDEIRK
SIDLGNSTGGKGRHWVLDPIDGTLGFLRREQYAVCLAFMIDGDIKVGVLG
CPNFEGGLIVAAQKGCGAKMFSVNDIKNGKDIHVSTTPKTSDMCFCESVE
VSHTDQSRSKTITERLQVTKPPVRMDSQCKYMAIASGRADVYLRLPRNLS
YQEKIWDHAAGYLIVKEAGGKVTDIYGNDLDFSLGRTLCNNHGIVASNGI
LHEETVNVVKDVLSDLK
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain4hxv Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hxv Structural elucidation of a dual-activity PAP phosphatase-1 from Entamoeba histolytica capable of hydrolysing both 3'-phosphoadenosine 5'-phosphate and inositol 1,4-bisphosphate
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S198 S202 H203 D226 S227 R244 Y251 D257
Binding residue
(residue number reindexed from 1)		S198 S202 H203 D226 S227 R244 Y251 D257
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D46 E69 D118 I120 D121 T123 D257
Catalytic site (residue number reindexed from 1) D46 E69 D118 I120 D121 T123 D257
Enzyme Commision number 3.1.3.57: inositol-1,4-bisphosphate 1-phosphatase.
3.1.3.7: 3'(2'),5'-bisphosphate nucleotidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004441 inositol-1,4-bisphosphate 1-phosphatase activity
GO:0008441 3'(2'),5'-bisphosphate nucleotidase activity
GO:0016787 hydrolase activity
GO:0016791 phosphatase activity
GO:0046872 metal ion binding
Biological Process
GO:0000103 sulfate assimilation
GO:0006790 sulfur compound metabolic process
GO:0046854 phosphatidylinositol phosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4hxv, PDBe:4hxv, PDBj:4hxv
PDBsum4hxv
PubMed25004978
UniProtC4M4T9|DPNP_ENTH1 3',5'-bisphosphate nucleotidase (Gene Name=EHI_193350)

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