Structure of PDB 5j48 Chain A Binding Site BS01

Receptor Information
>5j48 Chain A (length=131) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSTGLIKHTEYMEFLKSVPTFQSLPEEILSKLADVLEETHYENGEYIIRQ
GARGDTFFIISKGTVNVTREDDPVFLRTLGKGDWFGEKALQGEDVRTANV
IAAEAVTCLVIDRDSFKHLIGGLDDVSNKAY
Ligand information
Ligand ID6FW
InChIInChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1
InChIKeyZDJHIEHUVPCEDK-IDTAVKCVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1Sc2nc3c(n2[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)O)NC(=NC3=O)N)Cl
CACTVS 3.385NC1=NC(=O)c2nc(Sc3ccc(Cl)cc3)n([CH]4O[CH]5CO[P](O)(=O)O[CH]5[CH]4O)c2N1
ACDLabs 12.01C1(N=C(N)Nc2n(c(nc12)Sc3ccc(Cl)cc3)C5C(C4C(COP(=O)(O)O4)O5)O)=O
OpenEye OEToolkits 2.0.4c1cc(ccc1Sc2nc3c(n2C4C(C5C(O4)COP(=O)(O5)O)O)NC(=NC3=O)N)Cl
CACTVS 3.385NC1=NC(=O)c2nc(Sc3ccc(Cl)cc3)n([C@@H]4O[C@@H]5CO[P](O)(=O)O[C@H]5[C@H]4O)c2N1
FormulaC16 H15 Cl N5 O7 P S
Name2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
ChEMBLCHEMBL230446
DrugBank
ZINCZINC000028711406
PDB chain5j48 Chain A Residue 404 [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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PDB5j48 Structural Basis of Analog Specificity in PKG I and II.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		V283 L296 R297 W304 F305 G306 E307 K308 A309 R316 T317 A318 Y351
Binding residue
(residue number reindexed from 1)		V67 L76 R77 W84 F85 G86 E87 K88 A89 R96 T97 A98 Y131
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.12: cGMP-dependent protein kinase.
Gene Ontology
Molecular Function
GO:0004692 cGMP-dependent protein kinase activity
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:5j48, PDBe:5j48, PDBj:5j48
PDBsum5j48
PubMed28793191
UniProtQ13976|KGP1_HUMAN cGMP-dependent protein kinase 1 (Gene Name=PRKG1)

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