Structure of PDB 6z4z Chain B Binding Site BS01

Receptor Information
>6z4z Chain B (length=339) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKN
VDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLG
LSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENIL
FVQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHY
RAPEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERIL
GPLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDV
EHERLFDLIQKMLEYDPAKRITLREALKHPFFDLLKKSI
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 chain6z4z Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6z4z Crystal structure of CLK1 in complex with macrocycle ODS2004070
Resolution2.07 Å
Binding residue
(original residue number in PDB)		L167 A189 K191 E206 F241 L244 G245 L295 V324 D325
Binding residue
(residue number reindexed from 1)		L22 A44 K46 E61 F96 L99 G100 L150 V179 D180
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 D180 T197
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6z4z, PDBe:6z4z, PDBj:6z4z
PDBsum6z4z
PubMed
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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