Structure of PDB 7t4u Chain A Binding Site BS01

Receptor Information
>7t4u 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 IDEX6
InChIInChI=1S/C27H28Cl2N2O4/c28-21-11-20(12-22(29)14-21)25(16-32)35-24-7-4-10-31(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)30/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16,30H2,(H,33,34)/t24-,25+,26-/m0/s1
InChIKeyWIHIMICVVOCQNM-NXCFDTQHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3N)C(=O)O)OC(CO)c4cc(cc(c4)Cl)Cl
CACTVS 3.385Nc1cc(ccc1CN2CCC[CH](O[CH](CO)c3cc(Cl)cc(Cl)c3)[CH]2c4ccccc4)C(O)=O
CACTVS 3.385Nc1cc(ccc1CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2[C@H](CCCN2Cc3ccc(cc3N)C(=O)O)O[C@H](CO)c4cc(cc(c4)Cl)Cl
ACDLabs 12.01Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2N)C(=O)O)C1c1ccccc1
FormulaC27 H28 Cl2 N2 O4
Name3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid
ChEMBLCHEMBL5188380
DrugBank
ZINC
PDB chain7t4u 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7t4u Selective small molecule activation of PKG1alpha: structure and function
Resolution1.99 Å
Binding residue
(original residue number in PDB)		F237 F273 W304 L310 Y351 A354 A358
Binding residue
(residue number reindexed from 1)		F18 F54 W85 L91 Y132 A135 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:7t4u, PDBe:7t4u, PDBj:7t4u
PDBsum7t4u
PubMed
UniProtQ13976|KGP1_HUMAN cGMP-dependent protein kinase 1 (Gene Name=PRKG1)

[Back to BioLiP]