Structure of PDB 5jiz Chain A Binding Site BS01

Receptor Information
>5jiz Chain A (length=151) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STAQARDEQYRNFLRSVSLLKNLPEDKLTKIIDCLEVEYYDKGDYIIREG
EEGSTFFILAKGKVKVTQSTEGHDQPQLIKTLQKGEYFGEKALISDDVRS
ANIIAEENDVACLVIDRETFNQTVGTFEELQKYLEGYVANLNRDDEKRHA
K
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 chain5jiz Chain A Residue 501 [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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PDB5jiz PKG II's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with 8-pCPT-cGMP
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V333 Y354 F355 G356 E357 K358 A359 R366 S367 A368 Y404 L408 D412 R415
Binding residue
(residue number reindexed from 1)		V66 Y87 F88 G89 E90 K91 A92 R99 S100 A101 Y137 L141 D145 R148
Annotation score1
Binding affinityBindingDB: EC50=257nM
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:5jiz, PDBe:5jiz, PDBj:5jiz
PDBsum5jiz
PubMed
UniProtQ13237|KGP2_HUMAN cGMP-dependent protein kinase 2 (Gene Name=PRKG2)

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