Structure of PDB 4e8w Chain B Binding Site BS01

Receptor Information
>4e8w Chain B (length=302) 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
ALVSGAGDTVIATVATMLGAGVPLVDAVVLANRAAGIVVGKGTATVDYDE
LF
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 chain4e8w 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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PDB4e8w 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.
Resolution2.8654 Å
Binding residue
(original residue number in PDB)		N202 T238 S240 E241 G243 M244 A257 V265 G269
Binding residue
(residue number reindexed from 1)		N196 T232 S234 E235 G237 M238 A251 V253 G257
Annotation score1
Binding affinityBindingDB: 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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4e8w, PDBe:4e8w, PDBj:4e8w
PDBsum4e8w
PubMed23256532
UniProtB4EB35

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