Structure of PDB 4tpt Chain A Binding Site BS01

Receptor Information
>4tpt Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLIHGEVLGKGFFGQAIKVTHKATGKVMVMKELIRCDEETQKTFLTEVKV
MRSLDHPNVLKFIGVLYKDKKLNLLTEYIEGGTLKDFLRSMDPFPWQQKV
RFAKGIASGMAYLHSMCIIHRDLNSHNCLIKLDKTVVVADFGLSRLIVKK
RYTVVGNPYWMAPEMLNGKSYDETVDIFSFGIVLCEIIGQVYADPDCLPR
TLDFGLNVKLFWEKFVPTDCPPAFFPLAAICCRLEPESRPAFSKLEDSFE
ALSLYLGELGIPLPAELEELDHTVSMQYG
Ligand information
Ligand ID35H
InChIInChI=1S/C23H24N2O5S/c1-25(15-17-7-9-18(10-8-17)22(27)16-26)23(28)19-11-13-21(14-12-19)31(29,30)24-20-5-3-2-4-6-20/h2-14,22,24,26-27H,15-16H2,1H3/t22-/m1/s1
InChIKeyLJBXWGVECYNLLM-JOCHJYFZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1ccccc1)c3ccc(C(=O)N(Cc2ccc(cc2)C(O)CO)C)cc3
OpenEye OEToolkits 1.9.2CN(Cc1ccc(cc1)[C@@H](CO)O)C(=O)c2ccc(cc2)S(=O)(=O)Nc3ccccc3
OpenEye OEToolkits 1.9.2CN(Cc1ccc(cc1)C(CO)O)C(=O)c2ccc(cc2)S(=O)(=O)Nc3ccccc3
CACTVS 3.385CN(Cc1ccc(cc1)[CH](O)CO)C(=O)c2ccc(cc2)[S](=O)(=O)Nc3ccccc3
CACTVS 3.385CN(Cc1ccc(cc1)[C@H](O)CO)C(=O)c2ccc(cc2)[S](=O)(=O)Nc3ccccc3
FormulaC23 H24 N2 O5 S
NameN-{4-[(1S)-1,2-dihydroxyethyl]benzyl}-N-methyl-4-(phenylsulfamoyl)benzamide
ChEMBL
DrugBank
ZINCZINC000223872864
PDB chain4tpt 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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PDB4tpt Discovery of a Type III Inhibitor of LIM Kinase 2 That Binds in a DFG-Out Conformation.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		K360 I363 M380 V388 L403 L442 H449 A468 D469 F470 L472 R474
Binding residue
(residue number reindexed from 1)		K31 I34 M51 V59 L74 L113 H120 A139 D140 F141 L143 R145
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.04,IC50=92nM
BindingDB: IC50=92nM
Enzymatic activity
Catalytic site (original residue number in PDB) D451 N453 H455 N456 D469 N509
Catalytic site (residue number reindexed from 1) D122 N124 H126 N127 D140 N157
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:4tpt, PDBe:4tpt, PDBj:4tpt
PDBsum4tpt
PubMed25589930
UniProtP53671|LIMK2_HUMAN LIM domain kinase 2 (Gene Name=LIMK2)

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