Structure of PDB 7b8w Chain D Binding Site BS01

Receptor Information
>7b8w Chain D (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRIFRPSDLIHGEVLGKQAIKVTHRETGEVMVMKELIRFDEETQRTFLKE
VKVMRCLEHPNVLKFIGVLYKDKRLNFITEYIKGGTLRGIIKSMDSQYPW
SQRVSFAKDIASGMAYLHSMNIIHRDLNSHNCLVRENKNVVVADFGLARL
MVNPYWMAPEMINGRSYDEKVDVFSFGIVLCEIIGRVNADPDYLPRTMDF
GLNVRGFLDRYCPPNCPPSFFPITVRCCDLDPEKRPSFVKLEHWLETLRM
HLAGHLPLGPQLEQLDRGFWETY
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 chain7b8w Chain D 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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PDB7b8w Structure of LIMK1 Kinase domain with allosteric inhibitor TH-470
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V366 K368 M388 V396 L397 T413 Y415 I416 G419 L451 H458 L467 D478 F479 L481 R483
Binding residue
(residue number reindexed from 1)		V32 K34 M54 V62 L63 T79 Y81 I82 G85 L117 H124 L133 D144 F145 L147 R149
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
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Biological Process
External links
PDB RCSB:7b8w, PDBe:7b8w, PDBj:7b8w
PDBsum7b8w
PubMed
UniProtP53667|LIMK1_HUMAN LIM domain kinase 1 (Gene Name=LIMK1)

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