Structure of PDB 5c8w Chain F Binding Site BS01

Receptor Information

>5c8w Chain F (length=118) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KDSSEKKLITDALNKNQFLKRLDPQQIKDMVECMYGRNYQQGSYIIKQGE
PGNHIFVLAEGRLEVFQGEKLLSSIPMWTTFGELAILYNCTRTASVKAIT
NVKTWALDREVFQNIMRR

Ligand information

Ligand ID

PCG

InChI

InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

InChIKey

ZOOGRGPOEVQQDX-UUOKFMHZSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=C(NC2=O)N
ACDLabs 10.04	O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N
OpenEye OEToolkits 1.5.0	c1nc2c(n1[C@H]3[C@@H]([C@H]4C(O3)CO[P@](=O)(O4)O)O)N=C(NC2=O)N
CACTVS 3.341	NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O
CACTVS 3.341	NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O

Formula

C10 H12 N5 O7 P

Name

CYCLIC GUANOSINE MONOPHOSPHATE

PDB chain

5c8w Chain F Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5c8w Structural Basis of Cyclic Nucleotide Selectivity in cGMP-dependent Protein Kinase II.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	V215 S223 F231 G232 E233 L234 A235 R242 T243 V246
Binding residue (residue number reindexed from 1)	V65 S73 F81 G82 E83 L84 A85 R92 T93 V96
Annotation score	1
Binding affinity	MOAD: Kd=43.8nM

Enzymatic activity

Enzyme Commision number

2.7.11.12: cGMP-dependent protein kinase.

External links

PDB	RCSB:5c8w, PDBe:5c8w, PDBj:5c8w
PDBsum	5c8w
PubMed	26769964
UniProt	Q13237\|KGP2_HUMAN cGMP-dependent protein kinase 2 (Gene Name=PRKG2)

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