Structure of PDB 5fet Chain A Binding Site BS01

Receptor Information
>5fet Chain A (length=802) Species: 126793 (Plasmodium vivax Sal-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RCNEKKAIFGEDTLMEDHLQLREKLSEDIEMIKASLKNNLVCSTLNDNEI
LTLSNYMQFFVFKGGDLVIKQGEKGSYFFIINSGKFDVYVNDKKVKSMGK
GSSFGEAALIHNTQRSATIMAETDGTLWGVQRSTFRATLKQLSNRNFNEN
RSFIDSVSVFDMLTEAQKNMITNACVIQMFKPGETIVKQGDYGDVLFILK
EGKATVFINDKEIRVLNKGSYFGERALLYDEPRSATIIAKEPTACASICR
KLLNIVLGNLQVVLFRNIMTEALQQSEIFRQFSAEQLNDLADTAIVRDYP
ANYHILHKDKVKSVKYLIVLEGKVELFLDDESIGILTRGKSFGDQYVLNQ
KQKFRHTVKSLDVCKIALITESCLADCLGDNNIDASIDHNNKKSIIKKMY
IFRYLSEQQCNLLIEAFRTTRYEEGDYIIQEGEVGSRFYIIKNGEVEVTK
NGKRLRTLGKNDYFGERALLYDEPRTASIISKATSVECWFVDKSVFLQII
QGPMLTHLEERIKMQDTKVEMHELETERIIGRGGTVKLVHHKPTQIRYAL
KCVSKRSIISLNQQNNIKLEREITAENDHPFIIRLVRTFKDCFYFLTELV
TGGELYDAIRKLGLLSKPQAQFYLGSIILAIEYLHERNIVYRDLKPENIL
LDKQGYVKLIDFGCAKKIQGRAYTLVGTPHYMAPEVILGKGYGCTVDIWA
LGVCLYEFICGPLPFGNDQEDQLEIFRDILTGQLTFPDYVSDQDSINLMK
RLLCRLPQGRIGCSINGFKDIKEHAFFGNFNWDKLAGRLLEPPLVSKGET
YA
Ligand information
Ligand ID1TR
InChIInChI=1S/C20H19FN6/c1-26(2)12-13-8-10-27-17(11-13)25-18(14-3-5-15(21)6-4-14)19(27)16-7-9-23-20(22)24-16/h3-11H,12H2,1-2H3,(H2,22,23,24)
InChIKeyHEPQZLAAWOEYMZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)Cc1ccn2c(c1)nc(c3ccc(F)cc3)c2c4ccnc(N)n4
OpenEye OEToolkits 1.9.2CN(C)Cc1ccn2c(c1)nc(c2c3ccnc(n3)N)c4ccc(cc4)F
ACDLabs 12.01Fc4ccc(c1nc3cc(ccn3c1c2nc(ncc2)N)CN(C)C)cc4
FormulaC20 H19 F N6
Name4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
ChEMBLCHEMBL425949
DrugBank
ZINCZINC000034282056
PDB chain5fet 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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PDB5fet Crystal Structure of PVX_084705 in presence of Compound 2
Resolution3.07 Å
Binding residue
(original residue number in PDB)		I540 V548 A561 T611 V614 E618 L664 I674
Binding residue
(residue number reindexed from 1)		I530 V536 A549 T597 V600 E604 L650 I660
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D657 K659 N662 D675 T692
Catalytic site (residue number reindexed from 1) D643 K645 N648 D661 T678
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:5fet, PDBe:5fet, PDBj:5fet
PDBsum5fet
PubMed
UniProtA5K0N4|KGP_PLAVS cGMP-dependent protein kinase (Gene Name=PKG)

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