Structure of PDB 7ats Chain A Binding Site BS01

Receptor Information
>7ats Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMPHRIFRPSDLIHGEVLGKGCFGQAIKVTHRETGEVMVMKELIRFDEET
QRTFLKEVKVMRCLEHPNVLKFIGVLYKDKRLNFITEYIKGGTLRGIIKS
MDSQYPWSQRVSFAKDIASGMAYLHSMNIIHRDLNSHNCLVRENKNVVVA
DFGPYWMAPEMINGRSYDEKVDVFSFGIVLCEIIGRVNADPDYLPRTMDF
GLNVRGFLDRYCPPNCPPSFFPITVRCCDLDPEKRPSFVKLEHWLETLRM
HLAGHLPLGPQLEQLDRGFWETYRR
Ligand information
Ligand IDRXQ
InChIInChI=1S/C26H16ClF2N3O3S/c27-17-8-6-15(7-9-17)16-12-19-20(14-31-26(19)30-13-16)25(33)23-21(28)10-11-22(24(23)29)32-36(34,35)18-4-2-1-3-5-18/h1-14,32H,(H,30,31)
InChIKeyRITQXDGVBQEJQA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)c5ccc(cc5)Cl)F
CACTVS 3.385Fc1ccc(N[S](=O)(=O)c2ccccc2)c(F)c1C(=O)c3c[nH]c4ncc(cc34)c5ccc(Cl)cc5
FormulaC26 H16 Cl F2 N3 O3 S
NameN-[3-[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide;
N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]benzenesulfonamide;
LIJTF500127
ChEMBLCHEMBL4852271
DrugBank
ZINC
PDB chain7ats 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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PDB7ats The LIMK1 Kinase Domain Bound To LIJTF500127
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L345 V366 M388 L397 F411 E414 Y415 I416 G419 T420 L467 D478 F479
Binding residue
(residue number reindexed from 1)		L18 V39 M61 L70 F84 E87 Y88 I89 G92 T93 L140 D151 F152
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D460 N462 H464 N465 D478
Catalytic site (residue number reindexed from 1) D133 N135 H137 N138 D151
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:7ats, PDBe:7ats, PDBj:7ats
PDBsum7ats
PubMed
UniProtP53667|LIMK1_HUMAN LIM domain kinase 1 (Gene Name=LIMK1)

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