Structure of PDB 6nuc Chain A Binding Site BS02

Receptor Information
>6nuc Chain A (length=361) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLSTTDRVVKAVPFPPSHRLTAKEVFDNDGKPRVDILKAHLMKEGRLEES
VALRIITEGASILRQEKNLLDIDAPVTVCGDIHGQFFDLMKLFEVGGSPA
NTRYLFLGDYVDRGYFSIECVLYLWALKILYPKTLFLLRGNHECRHLTEY
FTFKQECKIKYSERVYDACMDAFDCLPLAALMNQQFLCVHGGLSPEINTL
DDIRKLDRFKEPPAYGPMCDILWSDPLEDFGNEKTQEHFTHNTVRGCSYF
YSYPAVCEFLQHNNLLSILRAHEAQDAGYRMYRKSQTTGFPSLITIFSAP
NYLDVYNNKAAVLKYENNVMNIRQFNCSPHPYWLPNFMDVFTWSLPFVGE
KVTEMLVNVLN
Ligand information
Ligand IDFE
InChIInChI=1S/Fe/q+3
InChIKeyVTLYFUHAOXGGBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Fe+3]
FormulaFe
NameFE (III) ION
ChEMBL
DrugBankDB13949
ZINC
PDB chain6nuc Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nuc Molecular basis for the binding and selective dephosphorylation of Na+/H+exchanger 1 by calcineurin.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D90 H92 D118
Binding residue
(residue number reindexed from 1)		D81 H83 D109
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D90 H92 D118 D121 R122 N150 H151 H199 R254 H281
Catalytic site (residue number reindexed from 1) D81 H83 D109 D112 R113 N141 H142 H190 R245 H272
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6nuc, PDBe:6nuc, PDBj:6nuc
PDBsum6nuc
PubMed31375679
UniProtQ08209|PP2BA_HUMAN Protein phosphatase 3 catalytic subunit alpha (Gene Name=PPP3CA)

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