Structure of PDB 5nxc Chain L Binding Site BS01

Receptor Information
>5nxc Chain L (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMPHRIFRPSDLIHGEVLGKGCFGQAIKVTHRETGEVMVMKELIRFDEET
QRTFLKEVKVMRCLEHPNVLKFIGVLYKDKRLNFITEYIKGGTLRGIIKS
MDSQYPWSQRVSFAKDIASGMAYLHSMNIIHRDLNSHNCLVRENKNVVVA
DFGNPYWMAPEMINGRSYDEKVDVFSFGIVLCEIIGRVNADPDYLPRTMD
FGLNVRGFLDRYCPPNCPPSFFPITVRCCDLDPEKRPSFVKLEHWLETLR
MHLAGHLPLGPQLEQLDRGFWETY
Ligand information
Ligand ID9DB
InChIInChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1
InChIKeyNDEXUOWTGYUVGA-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2c3c4c(cc(cc4[nH]2)NC(=O)C(C5CCCCC5)N)C(=O)NN=C3
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2c3c4c(cc(cc4[nH]2)NC(=O)[C@@H](C5CCCCC5)N)C(=O)NN=C3
CACTVS 3.385Cn1cc(cn1)c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc5C(=O)NN=Cc2c35
CACTVS 3.385Cn1cc(cn1)c2[nH]c3cc(NC(=O)[CH](N)C4CCCCC4)cc5C(=O)NN=Cc2c35
FormulaC22 H25 N7 O2
Name(2~{R})-2-azanyl-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-4-yl)-9-oxidanylidene-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]ethanamide
ChEMBLCHEMBL3990456
DrugBankDB12611
ZINCZINC000100001820
PDB chain5nxc Chain L 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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PDB5nxc LIM Domain Kinase (LIMK1) In Complex With PF-00477736
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L345 G346 K347 G351 Q352 V366 K368 I416 G419 L467 D478
Binding residue
(residue number reindexed from 1)		L18 G19 K20 G24 Q25 V39 K41 I89 G92 L140 D151
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N465 D478
Catalytic site (residue number reindexed from 1) 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:5nxc, PDBe:5nxc, PDBj:5nxc
PDBsum5nxc
PubMed
UniProtP53667|LIMK1_HUMAN LIM domain kinase 1 (Gene Name=LIMK1)

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