Structure of PDB 5ezr Chain A Binding Site BS01

Receptor Information
>5ezr Chain A (length=803) Species: 126793 (Plasmodium vivax Sal-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RCNEKKKAIFGEDTLMEDHLQLREKLSEDIEMIKASLKNNLVCSTLNDNE
ILTLSNYMQFFVFKGGDLVIKQGEKGSYFFIINSGKFDVYVNDKKVKSMG
KGSSFGEAALIHNTQRSATIMAETDGTLWGVQRSTFRATLKQLSNRNFNE
NRSFIDSVSVFDMLTEAQKNMITNACVIQMFKPGETIVKQGDYGDVLFIL
KEGKATVFINDKEIRVLNKGSYFGERALLYDEPRSATIIAKEPTACASIC
RKLLNIVLGNLQVVLFRNIMTEALQQSEIFRQFSAEQLNDLADTAIVRDY
PANYHILHKKSVKYLIVLEGKVELFLDDESIGILTRGKSFGDQYVLNQKQ
KFRHTVKSLDVCKIALITESCLADCLGDNNIDASIDHNNKKSIIKKMYIF
RYLSEQQCNLLIEAFRTTRYEEGDYIIQEGEVGSRFYIIKNGEVEVTKNG
KRLRTLGKNDYFGERALLYDEPRTASIISKATSVECWFVDKSVFLQIIQG
PMLTHLEERIKMQDTKVEMHELETERIIGRGTFGTVKLVHHKPTQIRYAL
KCVSKRSIISLNQQNNIKLEREITAENDHPFIIRLVRTFKDSNCFYFLTE
LVTGGELYDAIRKLGLLSKPQAQFYLGSIILAIEYLHERNIVYRDLKPEN
ILLDKQGYVKLIDFGCAKKIQGRAYTLVGTPHYMAPEVILGKGYGCTVDI
WALGVCLYEFICGPLPFGNDQEDQLEIFRDILTGQLTFPDYVSDQDSINL
MKRLLCRLPQGRIGCSINGFKDIKEHAFFGNFNWDKLAGRLLEPPLVSKG
ETY
Ligand information
Ligand ID4ZS
InChIInChI=1S/C26H30FN7O2S/c1-16-14-34-23(12-19(16)15-33(2)3)31-24(18-7-8-20(27)22(11-18)32-37(4,35)36)25(34)21-9-10-28-26(30-21)29-13-17-5-6-17/h7-12,14,17,32H,5-6,13,15H2,1-4H3,(H,28,29,30)
InChIKeyLDISLUXUWYPJIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cn2c(cc1CN(C)C)nc(c2c3ccnc(n3)NCC4CC4)c5ccc(c(c5)NS(=O)(=O)C)F
ACDLabs 12.01c4(c2n1c(cc(c(c1)C)CN(C)C)nc2c3cc(c(cc3)F)NS(=O)(=O)C)nc(ncc4)NCC5CC5
CACTVS 3.385CN(C)Cc1cc2nc(c3ccc(F)c(N[S](C)(=O)=O)c3)c(n2cc1C)c4ccnc(NCC5CC5)n4
FormulaC26 H30 F N7 O2 S
NameN-[5-(3-{2-[(cyclopropylmethyl)amino]pyrimidin-4-yl}-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl)-2-fluorophenyl]methanesulfonamide
ChEMBLCHEMBL4167748
DrugBank
ZINC
PDB chain5ezr 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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PDB5ezr Crystal Structure of PVX_084705 bound to compound
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I540 V548 K563 I595 T611 V614 G617 E618 E661 L664 I674 D675 F676
Binding residue
(residue number reindexed from 1)		I528 V536 K551 I583 T599 V602 G605 E606 E649 L652 I662 D663 F664
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D657 K659 N662 D675 T692
Catalytic site (residue number reindexed from 1) D645 K647 N650 D663 T680
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
View graph for
Cellular Component
External links
PDB RCSB:5ezr, PDBe:5ezr, PDBj:5ezr
PDBsum5ezr
PubMed
UniProtA5K0N4|KGP_PLAVS cGMP-dependent protein kinase (Gene Name=PKG)

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