Structure of PDB 3q2j Chain A Binding Site BS02

Receptor Information
>3q2j Chain A (length=261) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGT
TYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYE
DEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLAD
VDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKV
SGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEK
IKYYILLDELF
Ligand information
Ligand IDCKI
InChIInChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2
InChIKeyOGKYMFFYOWUTKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1c2c(c(Cl)cc1)ccnc2)NCCN
OpenEye OEToolkits 1.5.0c1cc(c2ccncc2c1S(=O)(=O)NCCN)Cl
CACTVS 3.341NCCN[S](=O)(=O)c1ccc(Cl)c2ccncc12
FormulaC11 H12 Cl N3 O2 S
NameN-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE
ChEMBLCHEMBL489157
DrugBankDB03693
ZINCZINC000006415144
PDB chain3q2j Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q2j Crystal structures of two aminoglycoside kinases bound with a eukaryotic protein kinase inhibitor.
Resolution2.1501 Å
Binding residue
(original residue number in PDB)		M26 Y42 M90 E92 A93 L97 S194 F197 I207
Binding residue
(residue number reindexed from 1)		M23 Y39 M87 E89 A90 L94 S191 F194 I204
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.18,Ki=66.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) K44 D190 N195 D208
Catalytic site (residue number reindexed from 1) K41 D187 N192 D205
Enzyme Commision number 2.7.1.95: kanamycin kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008910 kanamycin kinase activity
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
Biological Process
GO:0016310 phosphorylation
GO:0046677 response to antibiotic

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Molecular Function
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Biological Process
External links
PDB RCSB:3q2j, PDBe:3q2j, PDBj:3q2j
PDBsum3q2j
PubMed21573013
UniProtP0A3Y5|KKA3_ENTFL Aminoglycoside 3'-phosphotransferase (Gene Name=aphA)

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