Structure of PDB 6fyp Chain A Binding Site BS01

Receptor Information
>6fyp Chain A (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHARGKSQVA
LKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFNFHGHMCI
AFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHENQLTHTDL
KPENILFVNSEFETLYNEHKSCEEKSVKNTSIRVADFGSATFDHEHHTTI
VATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHENREHLV
MMEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENCKPLKSY
MLQDSLEHVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTPEERSF
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 chain6fyp Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fyp X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		L162 G163 E164 F167 V170 A184 K186 V220 F236 L239 N242 L290 D320
Binding residue
(residue number reindexed from 1)		L28 G29 E30 F33 V36 A50 K52 V86 F102 L105 N108 L156 D186
Annotation score1
Binding affinityMOAD: ic50=143nM
PDBbind-CN: -logKd/Ki=6.84,IC50=143nM
BindingDB: IC50=41nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6fyp, PDBe:6fyp, PDBj:6fyp
PDBsum6fyp
PubMed29985556
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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