Structure of PDB 4e8z Chain A Binding Site BS01

Receptor Information
>4e8z Chain A (length=308) Species: 216591 (Burkholderia cenocepacia J2315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVPVPREQLARSRVLVVGDVMLDRYWFGNVDRISPEAPVPVVHVQRQEER
LGGAANVARNAVTLGGQAGLLCVVGCDEPGERIVELLGSSGVTPHLERDP
ALPTTIKLRVLARQQQLLRVDFEAMPTHEVLLAGLARFDVLLPQHDVVLM
SDYAKGGLTHVTTMIEKARAAGKAVLVDPKGDDWARYRGASLITPNRAEL
REVVGQWKSEDDLRARVANLRAELDIDALLLTRSEEGMTLFSAGGELHAP
ALAREVFDVSGAGDTVIATVATMLGAGVPLVDAVVLANRAAGIVVGKLGT
ATVDYDEL
Ligand information
Ligand IDIHC
InChIInChI=1S/C19H13Cl2N5O3S/c20-11-2-1-3-12(21)18(11)14-7-23-26-19(25-14)22-8-16-24-13-6-10(29-9-17(27)28)4-5-15(13)30-16/h1-7H,8-9H2,(H,27,28)(H,22,25,26)
InChIKeyVNZNZAJGDVEIIU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1cccc(Cl)c1c2nc(nnc2)NCc3nc4cc(OCC(=O)O)ccc4s3
CACTVS 3.370OC(=O)COc1ccc2sc(CNc3nncc(n3)c4c(Cl)cccc4Cl)nc2c1
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)Cl
FormulaC19 H13 Cl2 N5 O3 S
Name{[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
ChEMBLCHEMBL2312560
DrugBank
ZINCZINC000095595978
PDB chain4e8z 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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PDB4e8z 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.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		N202 T238 S240 E241 G243 A268 G269 N294 G298
Binding residue
(residue number reindexed from 1)		N196 T232 S234 E235 G237 A262 G263 N288 G292
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.64,IC50=0.23uM
BindingDB: IC50=230nM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4e8z, PDBe:4e8z, PDBj:4e8z
PDBsum4e8z
PubMed23256532
UniProtB4EB35

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