Structure of PDB 3od0 Chain A Binding Site BS02

Receptor Information

>3od0 Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SHVTLPFYPKSPQSKDLIKEAILDNDFMKNLELSQIQEIVDCMYPVEYGK
DSCIIKEGDVGSLVYVMEDGKVEVTKEGVKLCTMGPGKVFGELAILYNCT
RTATVKTLVNVKLWAIDRQCFQTIMMR

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

3od0 Chain B Residue 250 [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	3od0 Co-Crystal Structures of PKG Ibeta (92-227) with cGMP and cAMP Reveal the Molecular Details of Cyclic-Nucleotide Binding
Resolution	2.9 Å
Binding residue (original residue number in PDB)	L187 N189
Binding residue (residue number reindexed from 1)	L96 N98
Annotation score	1
Binding affinity	Manual survey: Kd=12+-1.6nM (21526164) PDBbind-CN: -logKd/Ki=7.92,Kd=12nM

Enzymatic activity

Enzyme Commision number

2.7.11.12: cGMP-dependent protein kinase.

External links

PDB	RCSB:3od0, PDBe:3od0, PDBj:3od0
PDBsum	3od0
PubMed	21526164
UniProt	Q13976\|KGP1_HUMAN cGMP-dependent protein kinase 1 (Gene Name=PRKG1)

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