Structure of PDB 8em8 Chain A Binding Site BS01

Receptor Information
>8em8 Chain A (length=779) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDSLMEDHLELREKLSEDIDMIKTSLKNNLVCSTLNDNEILTLSNYMQFF
VFIKQGEKGSYFFIINSGKFDVYVNDKKVKTMGKGSSFGEAALIHNTQRS
ATIIAETTLWGVQRSTFRATLKQLSNRNFNENRTFIDSVSVFDMLTEAQK
NMITNACVIQNFKSGETIVKQGDYGDVLYILKEGKATVYINDEEIRVLEK
GSYFGERALLYDEPRSATIIAKEPTACASICRKLLNIVLGNLQVVLFRNI
MTEALQQSEIFKQFSGDQLNDLADTAIVRDYPANYNILHKDKVKSVKYII
VLEGKVELFLDDTSIGILSRGMSFGDQYVLNQKQPFKHTIKSLEVCKIAL
ITETCLADCLGNNNIDASIDYNNKKSIIKKMYIFRYLTDKQCNLLIEAFR
TTRYEEGDYIIQEGEVGSRFYIIKNGEVEIVKNKKRLRTLGKNDYFGERA
LLYDEPRTASVISKVNNVECWFVDKSVFLQIIQGPMLAHLEERIKMQDTK
VEMDELETERIIGRGTVKLVHHKPTKIRYALKCVSKRSIINLNQQNNIKL
EREITAENDHPFIIRLVRTFKDSKYFYFLTELVTGGELYDAIRKLGLLSK
SQAQFYLGSIILAIEYLHERNIVYRDLKPENILLDKQGYVKLIDFGCAKK
VQGRAYTLVGTPHYMAPEVILGKGYGCTVDIWALGICLYEFICGPLPFGN
DEEDQLEIFRDILTGQLTFPDYVTDTDSINLMKRLLCRLPQGRIGCSING
FKDIKDHPFFSNFNWDKLAGRLLDPPLVS
Ligand information
Ligand IDWLK
InChIInChI=1S/C24H23N7OS/c32-23(22-25-11-13-33-22)30-12-9-18(14-30)27-24-26-10-8-20(29-24)31-15-19(16-6-7-16)28-21(31)17-4-2-1-3-5-17/h1-5,8,10-11,13,15-16,18H,6-7,9,12,14H2,(H,26,27,29)/t18-/m1/s1
InChIKeyWMOACOPVFVMARL-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc(cn2c3ccnc(n3)NC4CCN(C4)C(=O)c5nccs5)C6CC6
CACTVS 3.385O=C(N1CC[C@H](C1)Nc2nccc(n2)n3cc(nc3c4ccccc4)C5CC5)c6sccn6
CACTVS 3.385O=C(N1CC[CH](C1)Nc2nccc(n2)n3cc(nc3c4ccccc4)C5CC5)c6sccn6
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc(cn2c3ccnc(n3)N[C@@H]4CCN(C4)C(=O)c5nccs5)C6CC6
ACDLabs 12.01O=C(N1CC(Nc2nc(ccn2)n2cc(nc2c2ccccc2)C2CC2)CC1)c1nccs1
FormulaC24 H23 N7 O S
Name[(3R)-3-{[(4M)-4-(4-cyclopropyl-2-phenyl-1H-imidazol-1-yl)pyrimidin-2-yl]amino}pyrrolidin-1-yl](1,3-thiazol-2-yl)methanone
ChEMBLCHEMBL4876338
DrugBank
ZINC
PDB chain8em8 Chain A Residue 901 [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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PDB8em8 Co-crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium falciparum in complex with RY-1-165
Resolution2.54 Å
Binding residue
(original residue number in PDB)		I547 A568 K570 T618 V621 T622 G624 L671
Binding residue
(residue number reindexed from 1)		I512 A530 K532 T580 V583 T584 G586 L633
Annotation score1
Enzymatic activity
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
GO:0106310 protein serine kinase activity
Biological Process
GO:0006468 protein phosphorylation
GO:0007276 gamete generation
GO:0010737 protein kinase A signaling
GO:0016310 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
GO:0019898 extrinsic component of membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8em8, PDBe:8em8, PDBj:8em8
PDBsum8em8
PubMed38372781
UniProtQ8I719|KGP_PLAF7 cGMP-dependent protein kinase (Gene Name=PKG)

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