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Receptor Information

>4otg Chain A (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LRKSPLTLEDFKFLAVLGRGHFGKVLLSEFRPSGELFAIKALKKGDIVAR
DEVESLMCEKRILAAVTSAGHPFLVNLFGCFQTPEHVCFVMEYSAGGDLM
LHIHSDVFSEPRAIFYSACVVLGLQFLHEHKIVYRDLKLDNLLLDTEGYV
KIADFGLCKEGMGYGDRTSTFCGTPEFLAPEVLTDTSYTRAVDWWGLGVL
LYEMLVGESPFPGDDEEEVFDSIVNDEVRYPRFLSAEAIGIMRRLLRRNP
ERRLGSSERDAEDVKKQPFFRTLGWEALLARRLPPPFVPTLFTGEAPTLS
PPRDARPLTAAEQAAFLDFDFVAG

Ligand ID

2V9

InChI

InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1

InChIKey

UIARLYUEJFELEN-LROUJFHJSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CC12C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(CO)O
CACTVS 3.385	C[C@]12O[C@H](C[C@]1(O)CO)n3c4ccccc4c5c3c6n2c7ccccc7c6c8CNC(=O)c58
ACDLabs 12.01	O=C1NCc2c3c4n(c5ccccc53)C3(C)OC(CC3(O)CO)n3c4c(c21)c1ccccc31
CACTVS 3.385	C[C]12O[CH](C[C]1(O)CO)n3c4ccccc4c5c3c6n2c7ccccc7c6c8CNC(=O)c58
OpenEye OEToolkits 2.0.7	C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(CO)O

Formula

C26 H21 N3 O4

Name

Lestaurtinib;
(5S,6S,8R)-6-hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-13-one

PDB chain

4otg Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4otg Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	L627 G628 F632 V635 A648 Y703 S704 G707 L753
Binding residue (residue number reindexed from 1)	L17 G18 F22 V25 A38 Y93 S94 G97 L143
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.59,IC50=26nM

Catalytic site (original residue number in PDB)	D746 K748 D750 N751 D764 T784
Catalytic site (residue number reindexed from 1)	D136 K138 D140 N141 D154 T174
Enzyme Commision number	2.7.11.13: protein kinase C.

	Molecular Function
GO:0004672	protein kinase activity
GO:0004674	protein serine/threonine kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation

PDB	RCSB:4otg, PDBe:4otg, PDBj:4otg
PDBsum	4otg
PubMed	25111382
UniProt	Q16512\|PKN1_HUMAN Serine/threonine-protein kinase N1 (Gene Name=PKN1)

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Structure of PDB 4otg Chain A Binding Site BS01