Structure of PDB 1aui Chain A Binding Site BS02

Receptor Information
>1aui Chain A (length=378) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDRVVKAVPFPPSHRLTAKEVFDNDGKPRVDILKAHLMKEGRLEESVALR
IITEGASILRQEKNLLDIDAPVTVCGDIHGQFFDLMKLFEVGGSPANTRY
LFLGDYVDRGYFSIECVLYLWALKILYPKTLFLLRGNHECRHLTEYFTFK
QECKIKYSERVYDACMDAFDCLPLAALMNQQFLCVHGGLSPEINTLDDIR
KLDRFKEPPAYGPMCDILWSDPLEDFGNEKTQEHFTHNTVRGCSYFYSYP
AVCEFLQHNNLLSILRAHEAQDAGYRMYRKSQTTGFPSLITIFSAPNYLD
VYNNKAAVLKYENNVMNIRQFNCSPHPYWLPNFMDVFTWSLPFVGEKVTE
MLVNVLNICSSFEEAKGLDRINERMPPR
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 chain1aui Chain A Residue 523 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1aui Crystal structures of human calcineurin and the human FKBP12-FK506-calcineurin complex.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D90 H92 D118
Binding residue
(residue number reindexed from 1)		D77 H79 D105
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) D77 H79 D105 D108 R109 N137 H138 H186 R241 H268
Enzyme Commision number 3.1.3.16: protein-serine/threonine phosphatase.
Gene Ontology
Molecular Function
GO:0004721 phosphoprotein phosphatase activity
GO:0004722 protein serine/threonine phosphatase activity
GO:0004723 calcium-dependent protein serine/threonine phosphatase activity
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0005516 calmodulin binding
GO:0016787 hydrolase activity
GO:0017018 myosin phosphatase activity
GO:0019899 enzyme binding
GO:0033192 calmodulin-dependent protein phosphatase activity
GO:0044877 protein-containing complex binding
GO:0046872 metal ion binding
GO:0046983 protein dimerization activity
GO:0051117 ATPase binding
Biological Process
GO:0000082 G1/S transition of mitotic cell cycle
GO:0001975 response to amphetamine
GO:0006470 protein dephosphorylation
GO:0006606 protein import into nucleus
GO:0006816 calcium ion transport
GO:0008544 epidermis development
GO:0010613 positive regulation of cardiac muscle hypertrophy
GO:0010628 positive regulation of gene expression
GO:0010629 negative regulation of gene expression
GO:0014883 transition between fast and slow fiber
GO:0014898 cardiac muscle hypertrophy in response to stress
GO:0016311 dephosphorylation
GO:0019722 calcium-mediated signaling
GO:0023057 negative regulation of signaling
GO:0030216 keratinocyte differentiation
GO:0030335 positive regulation of cell migration
GO:0033173 calcineurin-NFAT signaling cascade
GO:0033555 multicellular organismal response to stress
GO:0042060 wound healing
GO:0042104 positive regulation of activated T cell proliferation
GO:0042110 T cell activation
GO:0043403 skeletal muscle tissue regeneration
GO:0045669 positive regulation of osteoblast differentiation
GO:0045672 positive regulation of osteoclast differentiation
GO:0045785 positive regulation of cell adhesion
GO:0045807 positive regulation of endocytosis
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0046676 negative regulation of insulin secretion
GO:0046878 positive regulation of saliva secretion
GO:0048741 skeletal muscle fiber development
GO:0048813 dendrite morphogenesis
GO:0050774 negative regulation of dendrite morphogenesis
GO:0050804 modulation of chemical synaptic transmission
GO:0051592 response to calcium ion
GO:0060079 excitatory postsynaptic potential
GO:0061006 regulation of cell proliferation involved in kidney morphogenesis
GO:0070262 peptidyl-serine dephosphorylation
GO:0070886 positive regulation of calcineurin-NFAT signaling cascade
GO:0071333 cellular response to glucose stimulus
GO:0090193 positive regulation of glomerulus development
GO:0097205 renal filtration
GO:0097720 calcineurin-mediated signaling
GO:0099170 postsynaptic modulation of chemical synaptic transmission
GO:0110062 negative regulation of angiotensin-activated signaling pathway
GO:1903244 positive regulation of cardiac muscle hypertrophy in response to stress
GO:1905205 positive regulation of connective tissue replacement
GO:1905665 positive regulation of calcium ion import across plasma membrane
GO:1905949 negative regulation of calcium ion import across plasma membrane
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005955 calcineurin complex
GO:0008287 protein serine/threonine phosphatase complex
GO:0009898 cytoplasmic side of plasma membrane
GO:0019897 extrinsic component of plasma membrane
GO:0030018 Z disc
GO:0036057 slit diaphragm
GO:0042383 sarcolemma
GO:0042995 cell projection
GO:0043197 dendritic spine
GO:0045202 synapse
GO:0098685 Schaffer collateral - CA1 synapse
GO:0098978 glutamatergic synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1aui, PDBe:1aui, PDBj:1aui
PDBsum1aui
PubMed8524402
UniProtQ08209|PP2BA_HUMAN Protein phosphatase 3 catalytic subunit alpha (Gene Name=PPP3CA)

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