Structure of PDB 7t4w Chain A Binding Site BS01

Receptor Information
>7t4w Chain A (length=467) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLIKHTEYMEFLKSVPTFQSLPEEILSKLADVLEETHYENGEYIIRQGAR
GDTFFIISKGTVNVTREDSPSEDPVFLRTLGKGDWFGEKALQGEDVRTAN
VIAAEAVTCLVIDRDSFKHLIGGLDDVSNKAYEDAEAKAKYEAEAAFFAN
LKLSDFNIIDTLGVGGFGRVELVQLKSEESKTFAMKILKKRHIVDTRQQE
HIRSEKQIMQGAHSDFIVRLYRTFKDSKYLYMLMEACLGGELWTILRDRG
SFEDSTTRFYTACVVEAFAYLHSKGIIYRDLKPENLILDHRGYAKLVDFG
FAKKIGFGKKTWTFCGTPEYVAPEIILNKGHDISADYWSLGILMYELLTG
SPPFSGPDPMKTYNIILRGIDMIEFPKKIAKNAANLIKKLCRDNPSERLG
NLKNGVKDIQKHKWFEGFNWEGLRKGTLTPPIIPSVASPTDTSNFDSFPE
DNDEPPPDDNSGWDIDF
Ligand information
Ligand IDEZJ
InChIInChI=1S/C27H27Cl2N3O2/c28-20-13-19(14-21(29)15-20)25(17-33)34-24-11-6-12-32(27(24)18-7-2-1-3-8-18)16-26-30-22-9-4-5-10-23(22)31-26/h1-5,7-10,13-15,24-25,27,33H,6,11-12,16-17H2,(H,30,31)/t24-,25-,27-/m0/s1
InChIKeyBBVDAZWVTVADSO-KLJDGLGGSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2[NH]c3ccccc3n2)C1c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2[C@H](CCCN2Cc3[nH]c4ccccc4n3)O[C@@H](CO)c5cc(cc(c5)Cl)Cl
CACTVS 3.385OC[CH](O[CH]1CCCN(Cc2[nH]c3ccccc3n2)[CH]1c4ccccc4)c5cc(Cl)cc(Cl)c5
CACTVS 3.385OC[C@H](O[C@H]1CCCN(Cc2[nH]c3ccccc3n2)[C@H]1c4ccccc4)c5cc(Cl)cc(Cl)c5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2C(CCCN2Cc3[nH]c4ccccc4n3)OC(CO)c5cc(cc(c5)Cl)Cl
FormulaC27 H27 Cl2 N3 O2
Name(2R)-2-({(2S,3S)-1-[(1H-benzimidazol-2-yl)methyl]-2-phenylpiperidin-3-yl}oxy)-2-(3,5-dichlorophenyl)ethan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain7t4w Chain A 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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PDB7t4w Selective small molecule activation of PKG1alpha: structure and function
Resolution2.23 Å
Binding residue
(original residue number in PDB)		F237 F273 W304 E307 F336 Y351 E355 A358
Binding residue
(residue number reindexed from 1)		F18 F54 W85 E88 F117 Y132 E136 A139
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:7t4w, PDBe:7t4w, PDBj:7t4w
PDBsum7t4w
PubMed
UniProtQ13976|KGP1_HUMAN cGMP-dependent protein kinase 1 (Gene Name=PRKG1)

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