Structure of PDB 8s3x Chain C Binding Site BS01

Receptor Information
>8s3x Chain C (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLIHGEVLGKGFFGQAIKVTHKATGKVMVMKELIRCDEETQKTFLTEVKV
MRSLDHPNVLKFIGVLYKDKKLNLLTEYIEGGTLKDFLRSMFPWQQKVRF
AKGIASGMAYLHSMCIIHRDLNSHNCLIKLDKTVVVADFGLSRLIVRYTV
VGNPYWMAPEMLNGKSYDETVDIFSFGIVLCEIIGQVYADPDCLPRTLDF
GLNVKLFWEKFVPTDCPPAFFPLAAICCRLEPESRPAFSKLEDSFEALSL
YLLGIPLPAELEELDHTVSMQYG
Ligand information
Ligand IDA1H41
InChIInChI=1S/C28H27N5O2/c1-35-23-7-3-5-21(15-23)20-4-2-6-22(14-20)32-28(34)33-12-10-19(11-13-33)26-25-24(18-8-9-18)16-29-27(25)31-17-30-26/h2-7,10,14-18H,8-9,11-13H2,1H3,(H,32,34)(H,29,30,31)
InChIKeyZEVYGJZIWQEHME-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2cccc(c2)NC(=O)N3CCC(=CC3)c4c5c(c[nH]c5ncn4)C6CC6
CACTVS 3.385COc1cccc(c1)c2cccc(NC(=O)N3CCC(=CC3)c4ncnc5[nH]cc(C6CC6)c45)c2
FormulaC28 H27 N5 O2
Name4-(5-cyclopropyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-~{N}-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2~{H}-pyridine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8s3x Chain C Residue 701 [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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PDB8s3x Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix
Resolution2.59 Å
Binding residue
(original residue number in PDB)		F342 A345 V358 K360 L362 Y407 I408 L458 D469 L472 S473
Binding residue
(residue number reindexed from 1)		F13 A16 V29 K31 L33 Y78 I79 L127 D138 L141 S142
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:8s3x, PDBe:8s3x, PDBj:8s3x
PDBsum8s3x
PubMed38669909
UniProtP53671|LIMK2_HUMAN LIM domain kinase 2 (Gene Name=LIMK2)

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