Structure of PDB 7qhg Chain A Binding Site BS01

Receptor Information
>7qhg Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDLIHGEVLGKGFFGQAIKVTHKATGKVMVMKELIRCDEETQKTFLTEVK
VMRSLDHPNVLKFIGVLYKDKKLNLLTEYIEGGTLKDFLRSMDPFPWQQK
VRFAKGIASGMAYLHSMCIIHRDLNSHNCLIKLDKTVVVADFGLSRLIVD
RKKRYTVVGNPYWMAPEMLNGKSYDETVDIFSFGIVLCEIIGQVYADPDC
LPRTLDFGLNVKLFWEKFVPTDCPPAFFPLAAICCRLEPESRPAFSKLED
SFEALSLYLGELGIPLPAELEELDHTVSMQYGL
Ligand information
Ligand IDT3B
InChIInChI=1S/C30H31N5O5S2/c1-21(2)27(36)33-30-32-19-26(41-30)28(37)31-17-18-35(20-22-9-5-3-6-10-22)29(38)23-13-15-25(16-14-23)42(39,40)34-24-11-7-4-8-12-24/h3-16,19,21,34H,17-18,20H2,1-2H3,(H,31,37)(H,32,33,36)
InChIKeyYVPYJSSYGACUSE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(=O)Nc1ncc(s1)C(=O)NCCN(Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)Nc4ccccc4
CACTVS 3.385CC(C)C(=O)Nc1sc(cn1)C(=O)NCCN(Cc2ccccc2)C(=O)c3ccc(cc3)[S](=O)(=O)Nc4ccccc4
FormulaC30 H31 N5 O5 S2
Name2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide
ChEMBLCHEMBL5169387
DrugBank
ZINC
PDB chain7qhg Chain A 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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PDB7qhg Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		K360 M380 L389 L403 T405 I408 G411 D469 F470 R474
Binding residue
(residue number reindexed from 1)		K32 M52 L61 L75 T77 I80 G83 D141 F142 R146
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7qhg, PDBe:7qhg, PDBj:7qhg
PDBsum7qhg
PubMed36136092
UniProtP53671|LIMK2_HUMAN LIM domain kinase 2 (Gene Name=LIMK2)

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