Structure of PDB 5f0a Chain A Binding Site BS01

Receptor Information
>5f0a Chain A (length=811) Species: 126793 (Plasmodium vivax Sal-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMRCNEKKKAIFSGEDTLMEDHLQLREKLSEDIEMIKASLKNNLVCSTLN
DNEILTLSNYMQFFVFKGGDLVIKQGEKGSYFFIINSGKFDVYVNDKKVK
SMGKGSSFGEAALIHNTQRSATIMAETDGTLWGVQRSTFRATLKQLSNRN
FNENRSFIDSVSVFDMLTEAQKNMITNACVIQMFKPGETIVKQGDYGDVL
FILKEGKATVFINDKEIRVLNKGSYFGERALLYDEPRSATIIAKEPTACA
SICRKLLNIVLGNLQVVLFRNIMTEALQQSEIFRQFSAEQLNDLADTAIV
RDYPANYHILHKKVKSVKYLIVLEGKVELFLDDESIGILTRGKSFGDQYV
LNQKQKFRHTVKSLDVCKIALITESCLADCLGDNNIDASIDHNNKKSIIK
KMYIFRYLSEQQCNLLIEAFRTTRYEEGDYIIQEGEVGSRFYIIKNGEVE
VTKNGKRLRTLGKNDYFGERALLYDEPRTASIISKATSVECWFVDKSVFL
QIIQGPMLTHLEERIKMQDTKVEMHELETERIIGRGTFGTVKLVHHKPTQ
IRYALKCVSKRSIISLNQQNNIKLEREITAENDHPFIIRLVRTFKDSNCF
YFLTELVTGGELYDAIRKLGLLSKPQAQFYLGSIILAIEYLHERNIVYRD
LKPENILLDKQGYVKLIDFGCAKKIQGRAYTLVGTPHYMAPEVILGKGYG
CTVDIWALGVCLYEFICGPLPFGNDQEDQLEIFRDILTGQLTFPDYVSDQ
DSINLMKRLLCRLPQGRIGCSINGFKDIKEHAFFGNFNWDKLAGRLLEPP
LVSKGETYADF
Ligand information
Ligand ID1FB
InChIInChI=1S/C15H16ClN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)
InChIKeyFOCSESRERLFAOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13
ACDLabs 12.01Clc3cccc(Oc2nn(c1ncnc(c12)N)C(C)(C)C)c3
OpenEye OEToolkits 1.7.6CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3)Cl
FormulaC15 H16 Cl N5 O
Name1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL4087915
DrugBank
ZINCZINC000095920978
PDB chain5f0a Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5f0a CRYSTAL STRUCTURE OF PVX_084705 WITH BOUND INHIBITOR
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I540 A561 K563 F609 T611 V614 L664
Binding residue
(residue number reindexed from 1)		I533 A554 K556 F602 T604 V607 L657
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D657 K659 N662 D675 T692
Catalytic site (residue number reindexed from 1) D650 K652 N655 D668 T685
Enzyme Commision number 2.7.11.12: cGMP-dependent protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004691 cAMP-dependent protein kinase activity
GO:0004692 cGMP-dependent protein kinase activity
GO:0005524 ATP binding
GO:0030553 cGMP binding
GO:0046872 metal ion binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005952 cAMP-dependent protein kinase complex
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5f0a, PDBe:5f0a, PDBj:5f0a
PDBsum5f0a
PubMed
UniProtA5K0N4|KGP_PLAVS cGMP-dependent protein kinase (Gene Name=PKG)

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