Structure of PDB 4oth Chain A Binding Site BS01

Receptor Information
>4oth Chain A (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKSPLTLEDFKFLAVLGRGHFGKVLLSEFRPSGELFAIKALKKGDIVARD
EVESLMCEKRILAAVTSAGHPFLVNLFGCFQTPEHVCFVMEYSAGGDLML
HIHSDVFSEPRAIFYSACVVLGLQFLHEHKIVYRDLKLDNLLLDTEGYVK
IADFGLCKTRAVDWWGLGVLLYEMLVGESPFPGDDEEEVFDSIVNDEVRY
PRFLSAEAIGIMRRLLRRNPERRLGSSERDAEDVKKQPFFRTLGWEALLA
RRLPPPFVPTLSGRTDVSNFDEEFTGEAPTLSPPRDARPLTAAEQAAFLD
FDFVAG
Ligand information
Ligand IDDRN
InChIInChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
InChIKeyDSXXEELGXBCYNQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(CCCSC(N)=N)c5ccccc45
OpenEye OEToolkits 1.5.0[H]N=C(N)SCCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)C
ACDLabs 10.04O=C5C(c2c1ccccc1n(c2)C)=C(c4c3ccccc3n(c4)CCCSC(=[N@H])N)C(=O)N5
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\SCCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)C
FormulaC25 H23 N5 O2 S
NameBISINDOLYLMALEIMIDE IX
ChEMBLCHEMBL6291
DrugBank
ZINCZINC000003797930
PDB chain4oth Chain A Residue 1001 [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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PDB4oth Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G628 F632 A648 K650 M701 S704 D708 D750 L753 A763 D764 F910
Binding residue
(residue number reindexed from 1)		G17 F21 A37 K39 M90 S93 D97 D139 L142 A152 D153 F270
Annotation score1
Binding affinityMOAD: ic50=9nM
PDBbind-CN: -logKd/Ki=8.05,IC50=9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D746 K748 D750 N751 D764
Catalytic site (residue number reindexed from 1) D135 K137 D139 N140 D153
Enzyme Commision number 2.7.11.13: protein kinase C.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:4oth, PDBe:4oth, PDBj:4oth
PDBsum4oth
PubMed25111382
UniProtQ16512|PKN1_HUMAN Serine/threonine-protein kinase N1 (Gene Name=PKN1)

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