Structure of PDB 5b8i Chain A Binding Site BS02

Receptor Information

>5b8i Chain A (length=359) Species: 246410 (Coccidioides immitis RS)

LERVCKEVQAPAFHTPTNEQFWSPVDPSKPNLAFLKQHFYREGRLTEDQA
LWIIQAGTELLRAEPNLLEMDAPITVCGDVHGQYYDLMKLFEVGGDPAET
RYLFLGDYVDRGYFSIECVLYLWALKIWYPNTLWLLRGNHECRHLTDYFT
FKLECKHKYSEKVYDACMESFCALPLAAIMNKQFLCIHGGLSPELHTLED
IKSIDRFREPPTHGLMCDILWADPLEDFGTEKTGEYFVHNNVRGCSFFFS
YPAACAFLEKNNLLSIIRAHEAQDAGYRMYQKTRTTGFPSVMTIFSAPNY
LDVYNNKAAVLKYENNVMNIRQFNCTPHPYWLPNFMDVFTWSLPFVGEKI
TDMLIAILN

Ligand information

• Ligand ID: FE
• InChI: InChI=1S/Fe/q+3
• InChIKey: VTLYFUHAOXGGBS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [Fe+3]
• Formula: Fe
• Name: FE (III) ION
• DrugBank: DB13949
• PDB chain: 5b8i Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5b8i Harnessing calcineurin-FK506-FKBP12 crystal structures from invasive fungal pathogens to develop antifungal agents.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): D108 H110 D136
• Binding residue (residue number reindexed from 1): D79 H81 D107
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D108 H110 D136 D139 R140 N168 H169 H217 R272 H299
• Catalytic site (residue number reindexed from 1): D79 H81 D107 D110 R111 N139 H140 H188 R243 H270
• Enzyme Commision number: 3.1.3.16: protein-serine/threonine phosphatase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0033192 calmodulin-dependent protein phosphatase activity

Biological Process

• GO:0097720 calcineurin-mediated signaling

External links

• PDB: RCSB:5b8i, PDBe:5b8i, PDBj:5b8i
• PDBsum: 5b8i
• PubMed: 31537789
• UniProt: J3K8M7