Structure of PDB 6z55 Chain B Binding Site BS01

Receptor Information
>6z55 Chain B (length=357) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSKRSSRSVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHA
RGKSQVALKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFN
FHGHMCIAFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHEN
QLTHTDLKPENILFVNSEFETLYNEHKSCEEKSVKNTSIRVADFGSATFD
HEHHTTIVATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTH
ENREHLVMMEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKEN
CKPLKSYMLQDSLEHVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTP
EERSFHT
Ligand information
Ligand IDPQ5
InChIInChI=1S/C17H16N4O4/c22-17(23)12-2-1-11-9-14(12)25-8-7-24-6-4-18-15-3-5-21-16(20-15)13(11)10-19-21/h1-3,5,9-10H,4,6-8H2,(H,18,20)(H,22,23)
InChIKeyZZVWSUCYWBUTCA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3
OpenEye OEToolkits 2.0.7c1cc(c2cc1-c3cnn4c3nc(cc4)NCCOCCO2)C(=O)O
FormulaC17 H16 N4 O4
Name7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid
ChEMBLCHEMBL4795226
DrugBank
ZINC
PDB chain6z55 Chain B Residue 516 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6z55 Crystal structure of CLK3 in complex with macrocycle ODS2004070
Resolution1.7 Å
Binding residue
(original residue number in PDB)		V170 A184 K186 F236 L238 L239 L290 D320
Binding residue
(residue number reindexed from 1)		V43 A57 K59 F109 L111 L112 L163 D193
Annotation score1
Enzymatic activity
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
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Biological Process
External links
PDB RCSB:6z55, PDBe:6z55, PDBj:6z55
PDBsum6z55
PubMed
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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