Structure of PDB 7ssb Chain A Binding Site BS01

Receptor Information
>7ssb Chain A (length=123) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STGLIKHTEYMEFLKSVPTFQSLPEEILSKLADVLEETHYENGEYIIRQG
ARGDTFFIISKGTVNVTREDSDPVFLRTLGKGDWFGEKALQGEDVRTANV
IAAEAVTCLVIDRDSFKHLIGGL
Ligand information
Ligand IDB4I
InChIInChI=1S/C27H26Cl2N2O6/c28-21-11-20(12-22(29)14-21)25(16-32)37-24-7-4-10-30(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)31(35)36/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16H2,(H,33,34)/t24-,25+,26-/m0/s1
InChIKeyREDPQDQMPNUDEP-NXCFDTQHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(=O)O)C1c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2[C@H](CCCN2Cc3ccc(cc3[N+](=O)[O-])C(=O)O)O[C@H](CO)c4cc(cc(c4)Cl)Cl
CACTVS 3.385OC[C@@H](O[C@H]1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(O)=O)[C@H]1c3ccccc3)c4cc(Cl)cc(Cl)c4
CACTVS 3.385OC[CH](O[CH]1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(O)=O)[CH]1c3ccccc3)c4cc(Cl)cc(Cl)c4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3[N+](=O)[O-])C(=O)O)OC(CO)c4cc(cc(c4)Cl)Cl
FormulaC27 H26 Cl2 N2 O6
Name4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid
ChEMBLCHEMBL5183820
DrugBank
ZINC
PDB chain7ssb Chain A Residue 9901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ssb Optimization and Mechanistic Investigations of Novel Allosteric Activators of PKG1 alpha.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		T236 F273 W304 F336
Binding residue
(residue number reindexed from 1)		T19 F56 W84 F116
Annotation score1
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
GO:0008603 cAMP-dependent protein kinase regulator activity
Biological Process
GO:0001932 regulation of protein phosphorylation
Cellular Component
GO:0005952 cAMP-dependent protein kinase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ssb, PDBe:7ssb, PDBj:7ssb
PDBsum7ssb
PubMed35878399
UniProtQ13976|KGP1_HUMAN cGMP-dependent protein kinase 1 (Gene Name=PRKG1)

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