Structure of PDB 7t4v Chain B Binding Site BS01

Receptor Information
>7t4v Chain B (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLIKHTEYMEFLKSVPTFQSLPEEILSKLADVLEETHYENGEYIIRQGAR
GDTFFIISKGTVNVTREDSPPVFLRTLGKGDWFGEKALQGEDVRTANVIA
AEAVTCLVIDRDSFKHLIGGLDDVSNKAYEDAEAKAKYEAEAAFFANLKL
SDFNIIDTLGVGGFGRVELVQLKSEESKTFAMKILKKRHIVDTRQQEHIR
SEKQIMQGAHSDFIVRLYRTFKDSKYLYMLMEACLGGELWTILRDRGSFE
DSTTRFYTACVVEAFAYLHSKGIIYRDLKPENLILDHRGYAKLVDFGFAK
KIGFGKKTWTFCGTPEYVAPEIILNKGHDISADYWSLGILMYELLTGSPP
FSGPDPMKTYNIILRGIDMIEFPKKIAKNAANLIKKLCRDNPSERLGNLK
NGVKDIQKHKWFEGFNWEGLRKGTLTPPIIPSVASPTDTSNFDSFPEDND
EPPPDDNSGWDIDF
Ligand information
Ligand IDEXZ
InChIInChI=1S/C28H29Cl2NO4/c1-18-12-20(28(33)34)9-10-21(18)16-31-11-5-8-25(27(31)19-6-3-2-4-7-19)35-26(17-32)22-13-23(29)15-24(30)14-22/h2-4,6-7,9-10,12-15,25-27,32H,5,8,11,16-17H2,1H3,(H,33,34)/t25-,26+,27-/m0/s1
InChIKeyLDDUQMRGLDFGEB-VJGNERBWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1CN2CCC[C@@H]([C@@H]2c3ccccc3)O[C@H](CO)c4cc(cc(c4)Cl)Cl)C(=O)O
CACTVS 3.385Cc1cc(ccc1CN2CCC[CH](O[CH](CO)c3cc(Cl)cc(Cl)c3)[CH]2c4ccccc4)C(O)=O
CACTVS 3.385Cc1cc(ccc1CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1CN2CCCC(C2c3ccccc3)OC(CO)c4cc(cc(c4)Cl)Cl)C(=O)O
ACDLabs 12.01Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2C)C(=O)O)C1c1ccccc1
FormulaC28 H29 Cl2 N O4
Name4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-methylbenzoic acid
ChEMBLCHEMBL5181639
DrugBank
ZINC
PDB chain7t4v Chain B Residue 9901 [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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PDB7t4v Selective small molecule activation of PKG1alpha: structure and function
Resolution2.28 Å
Binding residue
(original residue number in PDB)		F237 L248 F273 F336 Y351 E355 K359 A362
Binding residue
(residue number reindexed from 1)		F18 L29 F54 F114 Y129 E133 K137 A140
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.12: cGMP-dependent protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004692 cGMP-dependent protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7t4v, PDBe:7t4v, PDBj:7t4v
PDBsum7t4v
PubMed
UniProtQ13976|KGP1_HUMAN cGMP-dependent protein kinase 1 (Gene Name=PRKG1)

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