Structure of PDB 1z57 Chain A Binding Site BS01

Receptor Information
>1z57 Chain A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKN
VDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLG
LSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENIL
FVQSDYTEAYNRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPE
VILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLP
KHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHER
LFDLIQKMLEYDPAKRITLREALKHPFFDLLKK
Ligand information
Ligand IDDBQ
InChIInChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-
InChIKeyJYRJOQGKGMHTOO-VURMDHGXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c[nH]c2c1/C(=C\3/C(=O)NC(=N3)N)/CCNC2=O
CACTVS 3.341NC1=N/C(C(=O)N1)=C2/CCNC(=O)c3[nH]ccc23
CACTVS 3.341NC1=NC(C(=O)N1)=C2CCNC(=O)c3[nH]ccc23
ACDLabs 10.04O=C1C(\N=C(N)N1)=C3\c2ccnc2C(=O)NCC3
OpenEye OEToolkits 1.5.0c1c[nH]c2c1C(=C3C(=O)NC(=N3)N)CCNC2=O
FormulaC11 H11 N5 O2
NameDEBROMOHYMENIALDISINE
ChEMBLCHEMBL255465
DrugBankDB04367
ZINCZINC000017836932
PDB chain1z57 Chain A Residue 1 [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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PDB1z57 Kinase domain insertions define distinct roles of CLK kinases in SR protein phosphorylation.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		V175 A189 K191 F241 L244 L295 V324 D325
Binding residue
(residue number reindexed from 1)		V30 A44 K46 F96 L99 L150 V175 D176
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D288 K290 N293 D325 T342
Catalytic site (residue number reindexed from 1) D143 K145 N148 D176 T193
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:1z57, PDBe:1z57, PDBj:1z57
PDBsum1z57
PubMed19278650
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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