Structure of PDB 3od0 Chain A Binding Site BS01
Receptor Information
>3od0 Chain A (length=127) Species:
9606
(Homo sapiens) [
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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
ChEMBL
CHEMBL395336
DrugBank
DB02315
ZINC
ZINC000004095501
PDB chain
3od0 Chain A Residue 250 [
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Receptor-Ligand Complex Structure
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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)
L172 F181 G182 E183 L184 A185 R192 T193
Binding residue
(residue number reindexed from 1)
L81 F90 G91 E92 L93 A94 R101 T102
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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