Structure of PDB 5w3u Chain C Binding Site BS01

Receptor Information

>5w3u Chain C (length=289) Species: 2287 (Saccharolobus solfataricus)

MRIPLVGKDSIESKDIGFTLIHEHLRAFSEAVRQQWPHLYNEDEEFRNAV
NEVKRAMQFGVKTIVDPTVMGLGRDTRFMEKVVKATGINLVAGTGIWIFI
DLPFYFLNRSIDEIADLFIHDIKEGIQGTPNKAGFVKIAADEPGITKDVE
KVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHL
GDTDNIDYIKKIADKGSFIGLDRYGVVDKRNETTLRLIKDGYSDKIMISH
DYCSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS

Ligand information

• Ligand ID: FE2
• InChI: InChI=1S/Fe/q+2
• InChIKey: CWYNVVGOOAEACU-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Fe+2]
  CACTVS 3.341: [Fe++]
• Formula: Fe
• Name: FE (II) ION
• DrugBank: DB14510
• PDB chain: 5w3u Chain C Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5w3u Rational engineering of a native hyperthermostable lactonase into a broad spectrum phosphotriesterase.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): H22 H24 K137 D256
• Binding residue (residue number reindexed from 1): H22 H24 K137 D251
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H22 H24 K137 H170 H199 D202 R223 D256
• Catalytic site (residue number reindexed from 1): H22 H24 K137 H170 H199 D202 R223 D251
• Enzyme Commision number: 3.1.8.1: aryldialkylphosphatase.

Gene Ontology

Molecular Function

• GO:0004063 aryldialkylphosphatase activity
• GO:0008270 zinc ion binding
• GO:0016787 hydrolase activity
• GO:0016788 hydrolase activity, acting on ester bonds
• GO:0046872 metal ion binding

Biological Process

• GO:0009056 catabolic process

External links

• PDB: RCSB:5w3u, PDBe:5w3u, PDBj:5w3u
• PDBsum: 5w3u
• PubMed: 29196634
• UniProt: Q97VT7|PHP_SACS2 Aryldialkylphosphatase (Gene Name=php)