Structure of PDB 7u0u Chain A Binding Site BS03

Receptor Information
>7u0u Chain A (length=195) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HPYWLPNFMDVFTWSLPFVGEKITDMLIAILNIVSASNFDRDEVDRLRKR
FMKLDKDSSGTIDRDEFLSLPQVSSNPLATRMIAIFDEDGGGDVDFQEFV
SGLSAFSSKGNKEEKLRFAFKVYDIDRDGYISNGELFIVLKMMVGNNLKD
VQLQQIVDKTIMEADKDRDGKISFEEFTEMVENTDVSLSMTLSMF
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain7u0u Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7u0u Structure-Guided Synthesis of FK506 and FK520 Analogs with Increased Selectivity Exhibit In Vivo Therapeutic Efficacy against Cryptococcus.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D53 D55 S57 T59 E64
Binding residue
(residue number reindexed from 1)		D55 D57 S59 T61 E66
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.16: protein-serine/threonine phosphatase.
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0008597 calcium-dependent protein serine/threonine phosphatase regulator activity

View graph for
Molecular Function
External links
PDB RCSB:7u0u, PDBe:7u0u, PDBj:7u0u
PDBsum7u0u
PubMed35604094
UniProtQ4WUR1|PP2B_ASPFU Serine/threonine-protein phosphatase 2B catalytic subunit (Gene Name=cnaA)

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