Structure of PDB 5j1v Chain C Binding Site BS01

Receptor Information
>5j1v Chain C (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKN
VDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLG
LSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENIL
FVQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVHYRAP
EVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPL
PKHMIQKTRKRKYCKPLKEFMLSQDVEHERLFDLIQKMLEYDPAKRITLR
EALKHPFFDLLKKS
Ligand information
Ligand ID6FD
InChIInChI=1S/C11H9N5/c12-9-8-1-2-14-4-6(8)3-7-5-15-11(13)16-10(7)9/h1-5H,12H2,(H2,13,15,16)
InChIKeyPQAQQDCVZZTPPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cncc2c1c(c3c(c2)cnc(n3)N)N
CACTVS 3.385Nc1ncc2cc3cnccc3c(N)c2n1
ACDLabs 12.01c2c1cnc(N)nc1c(c3c2cncc3)N
FormulaC11 H9 N5
Namepyrido[3,4-g]quinazoline-2,10-diamine
ChEMBLCHEMBL3823483
DrugBank
ZINCZINC000584904811
PDB chain5j1v Chain C Residue 501 [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]
PDB5j1v Discovery of pyrido[3,4-g]quinazoline derivatives as CMGC family protein kinase inhibitors: Design, synthesis, inhibitory potency and X-ray co-crystal structure.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		L167 V175 A189 K191 F241 E242 L244 L295
Binding residue
(residue number reindexed from 1)		L22 V30 A44 K46 F96 E97 L99 L150
Annotation score1
Binding affinityBindingDB: IC50=41nM
Enzymatic activity
Catalytic site (original residue number in PDB) D288 K290 N293 D325
Catalytic site (residue number reindexed from 1) D143 K145 N148 D180
Enzyme Commision number 2.7.12.1: dual-specificity 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:5j1v, PDBe:5j1v, PDBj:5j1v
PDBsum5j1v
PubMed27128181
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

[Back to BioLiP]