Structure of PDB 8wsw Chain A Binding Site BS01

Receptor Information
>8wsw Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLIHGEVLGKGFFGQAIKVTHKATGKVMVMKELIRCDEETQKTFLTEVKV
MRSLDHPNVLKFIGVLYKDKKLNLLTEYIEGGTLKDFLRSMDPFPWQQKV
RFAKGIASGMAYLHSMCIIHRDLNSHNCLIKLDKTVVVADFGLSRLIVEK
KRYTVVGNPYWMAPEMLNGKSYDETVDIFSFGIVLCEIIGQVYADPDCLP
RTLDFGLNVKLFWEKFVPTDCPPAFFPLAAICCRLEPESRPAFSKLEDSF
EALSLYLGELGIPLPAELEELDHTVSMQYGL
Ligand information
Ligand IDLH0
InChIInChI=1S/C17H14Cl2F2N4OS/c1-8(2)16(26)23-17-22-7-13(27-17)12-6-11(15(20)21)24-25(12)14-9(18)4-3-5-10(14)19/h3-8,15H,1-2H3,(H,22,23,26)
InChIKeyIVUGBSGLHRJSSP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C(=O)Nc1sc(cn1)c2cc(nn2c3c(Cl)cccc3Cl)C(F)F
OpenEye OEToolkits 2.0.7CC(C)C(=O)Nc1ncc(s1)c2cc(nn2c3c(cccc3Cl)Cl)C(F)F
FormulaC17 H14 Cl2 F2 N4 O S
Name~{N}-[5-[2-[2,6-bis(chloranyl)phenyl]-5-[bis(fluoranyl)methyl]pyrazol-3-yl]-1,3-thiazol-2-yl]-2-methyl-propanamide
ChEMBLCHEMBL2141887
DrugBank
ZINCZINC000072232826
PDB chain8wsw Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8wsw The Crystal Structure of LIMK2a from Biortus.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V358 K360 T405 Y407 I408 N456 L458 D469
Binding residue
(residue number reindexed from 1)		V29 K31 T76 Y78 I79 N127 L129 D140
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:8wsw, PDBe:8wsw, PDBj:8wsw
PDBsum8wsw
PubMed
UniProtP53671|LIMK2_HUMAN LIM domain kinase 2 (Gene Name=LIMK2)

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