Structure of PDB 7kwd Chain A Binding Site BS02

Receptor Information

>7kwd Chain A (length=473) Species: 300852 (Thermus thermophilus HB8)

ALLPRGHTQGALQNQPSLGRRYRNLIVFVYDGFSWEDYAIAQAYARRRQG
RVLALERLLARYPNGLINTYSLTSYVTESSAAGNAFSCGVKTVNGGLAIH
ADGTPLKPFFAAAKEAGKAVGLVTTTTVTHATPASFVISNPDRNAEERIA
EQYLEFGAEVYLGGGDRFFNPARRKDGKDLYAAFAAKGYGVVRTPEELVR
SNATRLLGVFADGHVPYEIDRRFQGLGVPSLKEMVQAALPRLAAHRGGFV
LQVEAGRIDHANHLNDAGATLWDVLAADEVLELLTAFVDRNPDTLLIVVS
DHATGVGGLYGAGRSYLESSQGVDLLEPQRASFEHMLRVLGQAPEASQVK
EAFRAMKGVDLEDAEAERVVRAIREKVYWPEGVRQGVQPANTMAWAMVQR
DAQKPDRPNIGWSSGQHTASPVMLLLYGQGLRFVNLGLVDNTHVFRLMGE
ALGLRYQNPVMSEEEALEILKAR

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 7kwd Chain A Residue 603

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7kwd Dynamic cross correlation analysis of Thermus thermophilus alkaline phosphatase and determinants of thermostability.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): D47 S95 D317 H318
• Binding residue (residue number reindexed from 1): D31 S79 D301 H302
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D47 S95 H146 T148 R159 E270 D275 H276 H279 D317 H318 H433
• Catalytic site (residue number reindexed from 1): D31 S79 H130 T132 R143 E254 D259 H260 H263 D301 H302 H417

Gene Ontology

Molecular Function

• GO:0004035 alkaline phosphatase activity
• GO:0016791 phosphatase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0016311 dephosphorylation

External links

• PDB: RCSB:7kwd, PDBe:7kwd, PDBj:7kwd
• PDBsum: 7kwd
• PubMed: 33781823
• UniProt: Q53W95