Structure of PDB 2iw4 Chain A Binding Site BS06

Receptor Information

>2iw4 Chain A (length=307) Species: 1423 (Bacillus subtilis)

EKILIFGHQNPDTDTICSAIAYADLKNKLGFNAEPVRLGQVNGETQYALD
YFKQESPRLVETAANEVNGVILVDHNERQQSIKDIEEVQVLEVIDHQRIA
NFETAEPLYYRAEPVGCTATILNKMYKENNVKIEKEIAGLMLSAIISDSL
LFKSPTCTDQDVAAAKELAEIAGVDAEEYGLNMLKAGADLSKKTVEELIS
LDAKEFTLGSKKVEIAQVNTVDIEDVKKRQAELEAVISKVVAEKNLDLFL
LVITDILENDSLALAIGNEAAKVEKAFNVTLENNTALLKGVVSRKKQVVP
VLTDAMA

Ligand information

• Ligand ID: 2PN
• InChI: InChI=1S/H5NO6P2/c2-8(3,4)1-9(5,6)7/h(H5,1,2,3,4,5,6,7)
• InChIKey: GNGSOPFGGKKDQP-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: O[P](O)(=O)N[P](O)(O)=O
  OpenEye OEToolkits 1.5.0: N(P(=O)(O)O)P(=O)(O)O
  ACDLabs 10.04: O=P(O)(O)NP(=O)(O)O
• Formula: H5 N O6 P2
• Name: IMIDODIPHOSPHORIC ACID
• ChEMBL: CHEMBL265450
• ZINC: ZINC000263621374
• PDB chain: 2iw4 Chain A Residue 1315

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2iw4 A Trimetal Site and Substrate Distortion in a Family II Inorganic Pyrophosphatase.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): D13 H97 Q98 D149 K205 R295 K296
• Binding residue (residue number reindexed from 1): D12 H96 Q97 D148 K204 R294 K295
• Annotation score: 1
• Binding affinity: MOAD: Kd=12uM

Enzymatic activity

• Enzyme Commision number: 3.6.1.1: inorganic diphosphatase.

Gene Ontology

Molecular Function

• GO:0004427 inorganic diphosphate phosphatase activity
• GO:0016462 pyrophosphatase activity
• GO:0016787 hydrolase activity
• GO:0030145 manganese ion binding
• GO:0046872 metal ion binding

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:2iw4, PDBe:2iw4, PDBj:2iw4
• PDBsum: 2iw4
• PubMed: 17095506
• UniProt: P37487|PPAC_BACSU Manganese-dependent inorganic pyrophosphatase (Gene Name=ppaC)