Structure of PDB 6bq8 Chain A Binding Site BS01

Receptor Information
>6bq8 Chain A (length=150) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAQARDEQYRNFLRSVSLLKNLPEDKLTKIIDCLEVEYYDKGDYIIREGE
EGSTFFILAKGKVKVTQSTEGHDQPQLIKTLQKGEYFGEKALISDDVRSA
NIIAEENDVACLVIDRETFNQTVGTFEELQKYLEGYVANLNRDDEKRHAK
Ligand information
Ligand IDWNU
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
CACTVS 3.385NC1=Nc2n([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O)c(Sc5ccc(Cl)cc5)nc2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(ccc1Sc2nc3c(n2C4C(C5C(O4)COP(=O)(O5)O)O)N=C(NC3=O)N)Cl
OpenEye OEToolkits 2.0.7c1cc(ccc1Sc2nc3c(n2[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)O)N=C(NC3=O)N)Cl
CACTVS 3.385NC1=Nc2n([CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O)c(Sc5ccc(Cl)cc5)nc2C(=O)N1
ACDLabs 12.01Clc1ccc(cc1)Sc1nc2c(N=C(N)NC2=O)n1C1OC2COP(=O)(O)OC2C1O
FormulaC16 H15 Cl N5 O7 P S
Name2-(~2~H_2_)amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2-hydroxy-7-(~2~H)hydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl](~2~H)-1,9-dihydro-6H-purin-6-one
ChEMBLCHEMBL230446
DrugBank
ZINCZINC000028711406
PDB chain6bq8 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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PDB6bq8 Neutron Crystallography Detects Differences in Protein Dynamics: Structure of the PKG II Cyclic Nucleotide Binding Domain in Complex with an Activator.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q335 K347 Y354 F355 G356 E357 K358 A359 R366 S367 A368 Y404 D412 R415
Binding residue
(residue number reindexed from 1)		Q67 K79 Y86 F87 G88 E89 K90 A91 R98 S99 A100 Y136 D144 R147
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.12: cGMP-dependent protein kinase.
External links
PDB RCSB:6bq8, PDBe:6bq8, PDBj:6bq8
PDBsum6bq8
PubMed29517905
UniProtQ13237|KGP2_HUMAN cGMP-dependent protein kinase 2 (Gene Name=PRKG2)

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