Structure of PDB 6k3l Chain B Binding Site BS01

Receptor Information
>6k3l Chain B (length=329) Species: 235443 (Cryptococcus neoformans var. grubii H99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSVARVYANVNEKLGRSWWDYDNLVVQWGVQDNYEIVRKVGRGKYSEVFE
SIHLPTDSKCIVKVLKPVKKKKIKREIKILQNLAGGPNVVGLLDVVRDSQ
SKTPSIVTEYVNNTEFKTLYPKFSDFDVRYYIFELLKALDFCHSKGIMHR
DVKPHNVMIDHEKRTLRLIDWGLAEFYHPGTEYNVRVASRYFKGPELLVD
FQEYDYSLDMWSLGCMFASMIFRKEPFFHGHDNADQLVKIAKVLGTDELY
TYLERYDIDLDAQFDDILGRYPRKPWSRFVSSENQRYISSEAIDFLDKLL
RYDHQERLTAEEAKEHPYFEPVRQAAAQA
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 chain6k3l Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6k3l Structural analysis of fungal pathogenicity-related casein kinase alpha subunit, Cka1, in the human fungal pathogen Cryptococcus neoformans.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		G45 R46 V52 I65 K67 T112 Y114 V115 M162 I173 D174
Binding residue
(residue number reindexed from 1)		G41 R42 V48 I61 K63 T108 Y110 V111 M158 I169 D170
Annotation score1
Binding affinityMOAD: Kd=60.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D155 K157 N160 D174 S193
Catalytic site (residue number reindexed from 1) D151 K153 N156 D170 S189
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0006356 regulation of transcription by RNA polymerase I
GO:0006359 regulation of transcription by RNA polymerase III
GO:0006468 protein phosphorylation
GO:0006974 DNA damage response
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0018107 peptidyl-threonine phosphorylation
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus
GO:0005829 cytosol
GO:0005956 protein kinase CK2 complex
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6k3l, PDBe:6k3l, PDBj:6k3l
PDBsum6k3l
PubMed31591414
UniProtJ9VNH4

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