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Structure of PDB 4e8y Chain B Binding Site BS01

Receptor Information
>4e8y Chain B (length=307) Species: 216591 (Burkholderia cenocepacia J2315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVPREQLARSRVLVVGDVMLDRYWFGNVDRISPEAPVPVVHVQRQEERLG
GAANVARNAVTLGGQAGLLCVVGCDEPGERIVELLGSSGVTPHLERDPAL
PTTIKLRVLARQQQLLRVDFEAMPTHEVLLAGLARFDVLLPQHDVVLMSD
YAKGGLTHVTTMIEKARAAGKAVLVDPKGDDWARYRGASLITPNRAELRE
VVGQWKSEDDLRARVANLRAELDIDALLLTRSEEGMTLFSAGGELHAPAL
AREVFDVSGAGDTVIATVATMLGAGVPLVDAVVLANRAAGIVVGKLGTAT
VDYDELF
Ligand information
Ligand IDIHA
InChIInChI=1S/C21H19N5O5S/c1-29-15-4-3-5-16(30-2)20(15)14-9-23-26-21(25-14)22-10-18-24-13-8-12(31-11-19(27)28)6-7-17(13)32-18/h3-9H,10-11H2,1-2H3,(H,27,28)(H,22,25,26)
InChIKeyCNAYNNSUTSXUJE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cccc(c1c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)OC
ACDLabs 12.01O=C(O)COc1cc2nc(sc2cc1)CNc4nc(c3c(OC)cccc3OC)cnn4
CACTVS 3.370COc1cccc(OC)c1c2cnnc(NCc3sc4ccc(OCC(O)=O)cc4n3)n2
FormulaC21 H19 N5 O5 S
Name{[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
ChEMBLCHEMBL2312559
DrugBank
ZINCZINC000095595738
PDB chain4e8y Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e8y Structural-functional studies of Burkholderia cenocepacia D-glycero-beta-D-manno-heptose 7-phosphate kinase (HldA) and characterization of inhibitors with antibiotic adjuvant and antivirulence properties.
Resolution2.6 Å
Binding residue
(original residue number in PDB)
T238 S240 E241 G243 M244 R260 A268 G269 N294
Binding residue
(residue number reindexed from 1)
T230 S232 E233 G235 M236 R252 A260 G261 N286
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.09,Kd=0.81uM
BindingDB: IC50=810nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0016779 nucleotidyltransferase activity
GO:0033785 heptose 7-phosphate kinase activity
GO:0033786 heptose-1-phosphate adenylyltransferase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation
Cellular Component
GO:0005829 cytosol

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Cellular Component
External links

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