Structure of PDB 2bkk Chain C Binding Site BS01

Receptor Information
>2bkk Chain C (length=262) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KMRISPELKKLIEKYRSVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKG
TTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEY
EDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLA
DVDSENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGK
VSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWE
KIKYYILLDELF
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2bkk Chain C Residue 1265 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bkk Allosteric Inhibition of Aminoglycoside Phosphotransferase by a Designed Ankyrin Repeat Protein
Resolution2.15 Å
Binding residue
(original residue number in PDB)		D22 S27 Y42 K44 M90 E92 A93 F197 I207 D208
Binding residue
(residue number reindexed from 1)		D20 S25 Y40 K42 M88 E90 A91 F195 I205 D206
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K44 D190 N195 D208
Catalytic site (residue number reindexed from 1) K42 D188 N193 D206
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:2bkk, PDBe:2bkk, PDBj:2bkk
PDBsum2bkk
PubMed16084385
UniProtP0A3Y5|KKA3_ENTFL Aminoglycoside 3'-phosphotransferase (Gene Name=aphA)

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