Structure of PDB 4yfi Chain A Binding Site BS01

Receptor Information
>4yfi Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKADILLLRAGLPSHFHLQLSEIEFHEIIGSGSFGKVYKGRCRNKIVAIK
RYRSDVDMFCREVSILCQLNHPCVIQFVGACLNDPSQFAIVTQYISGGSL
FSLLHEQKRILDLQSKLIIAVDVAKGMEYLHNLTQPIIHRDLNSHNILLY
EDGHAVVADFGESRFLQGNLRWMAPEVFTQCTRYTIKADVFSYALCLWEI
LTGEIPFAHLKPAAADMDMAYHHIRPPIGYSIPKPISSLLIRGWNACPEG
RPEFSEVVMKLEECLCNI
Ligand information
Ligand ID4CW
InChIInChI=1S/C12H12N6O2S/c1-13-21(19,20)9-4-2-3-8(5-9)18-12-10-11(15-6-14-10)16-7-17-12/h2-7,13H,1H3,(H2,14,15,16,17,18)
InChIKeyONVDHHGLDDAZRU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CNS(=O)(=O)c1cccc(c1)Nc2c3c([nH]cn3)ncn2
CACTVS 3.385CN[S](=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1
ACDLabs 12.01N(c1cccc(c1)S(NC)(=O)=O)c2ncnc3c2ncn3
FormulaC12 H12 N6 O2 S
NameN-methyl-3-(9H-purin-6-ylamino)benzenesulfonamide
ChEMBLCHEMBL3612641
DrugBank
ZINCZINC000146275183
PDB chain4yfi Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4yfi Identification of Purines and 7-Deazapurines as Potent and Selective Type I Inhibitors of Troponin I-Interacting Kinase (TNNI3K).
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I469 V477 A488 K490 T539 Y541 I542 L595 D606
Binding residue
(residue number reindexed from 1)		I29 V37 A48 K50 T92 Y94 I95 L148 D159
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.30,IC50=500nM
BindingDB: IC50=500nM,Kd=111nM
Enzymatic activity
Catalytic site (original residue number in PDB) D588 N590 H592 N593 D606 N627
Catalytic site (residue number reindexed from 1) D141 N143 H145 N146 D159 N169
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:4yfi, PDBe:4yfi, PDBj:4yfi
PDBsum4yfi
PubMed26355916
UniProtQ59H18|TNI3K_HUMAN Serine/threonine-protein kinase TNNI3K (Gene Name=TNNI3K)

[Back to BioLiP]