Structure of PDB 6khd Chain B Binding Site BS01

Receptor Information
>6khd Chain B (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNVDR
YCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLST
YDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQ
SDYTEAYNPKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEV
ILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPK
HMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHERL
FDLIQKMLEYDPAKRITLREALKHPFFDLLKK
Ligand information
Ligand ID3NG
InChIInChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
InChIKeyMUOKSQABCJCOPU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c3cc2nc(c1ccncc1c2cc3)Nc4cccc(Cl)c4
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O
CACTVS 3.370OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24
FormulaC19 H12 Cl N3 O2
Name5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
ChEMBLCHEMBL1230165
DrugBankDB15408
ZINCZINC000058638454
PDB chain6khd Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6khd Structural Basis for the Selective Inhibition of Cdc2-Like Kinases by CX-4945.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L167 G168 E169 V175 K191 F241 L243 L244 L295 V324 D325
Binding residue
(residue number reindexed from 1)		L19 G20 E21 V27 K43 F93 L95 L96 L147 V174 D175
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D288 K290 N293 D325 T342
Catalytic site (residue number reindexed from 1) D140 K142 N145 D175 T192
Enzyme Commision number 2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004712 protein serine/threonine/tyrosine kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004715 non-membrane spanning protein tyrosine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0043484 regulation of RNA splicing
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6khd, PDBe:6khd, PDBj:6khd
PDBsum6khd
PubMed31531359
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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