Structure of PDB 4oti Chain A Binding Site BS01

Receptor Information
>4oti Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKSPLTLEDFKFLAVLGRGHFGKVLLSEFRPSGELFAIKALKKGDIVARD
EVESLMCEKRILAAVTSAGHPFLVNLFGCFQTPEHVCFVMEYSAGGDLML
HIHSDVFSEPRAIFYSACVVLGLQFLHEHKIVYRDLKLDNLLLDTEGYVK
IADFGLTRAVDWWGLGVLLYEMLVGESPFPGDDEEEVFDSIVNDEVRYPR
FLSAEAIGIMRRLLRRNPERRLGSSERDAEDVKKQPFFRTLGWEALLARR
LPPPFVPTLSGRTDVSNFDEEFTGEAPTLSPPRDARPLTAAEQAAFLDFD
FVAG
Ligand information
Ligand IDMI1
InChIInChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
InChIKeyUJLAWZDWDVHWOW-YPMHNXCESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N
CACTVS 3.341C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
OpenEye OEToolkits 1.5.0CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N
CACTVS 3.341C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
ACDLabs 10.04N#CCC(=O)N3CC(N(c1ncnc2c1ccn2)C)C(C)CC3
FormulaC16 H20 N6 O
Name3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile;
CP-690,550
ChEMBLCHEMBL221959
DrugBankDB08895
ZINCZINC000003818808
PDB chain4oti 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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PDB4oti Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		G628 R629 G630 G633 V635 A648 S704 L753 F910
Binding residue
(residue number reindexed from 1)		G17 R18 G19 G22 V24 A37 S93 L142 F268
Annotation score1
Binding affinityMOAD: ic50=43nM
PDBbind-CN: -logKd/Ki=7.37,IC50=43nM
BindingDB: Kd=200nM
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:4oti, PDBe:4oti, PDBj:4oti
PDBsum4oti
PubMed25111382
UniProtQ16512|PKN1_HUMAN Serine/threonine-protein kinase N1 (Gene Name=PKN1)

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