Structure of PDB 4e8y Chain A Binding Site BS02

Receptor Information
>4e8y 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 IDM7B
InChIInChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7-/m1/s1
InChIKeySDADNVAZGVDAIM-ZUHYCWGWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O)OP(=O)(O)O
ACDLabs 12.01O=P(O)(O)OCC(O)C1OC(O)C(O)C(O)C1O
OpenEye OEToolkits 1.7.6C(C(C1C(C(C(C(O1)O)O)O)O)O)OP(=O)(O)O
CACTVS 3.370O[CH](CO[P](O)(O)=O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.370O[C@H](CO[P](O)(O)=O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
FormulaC7 H15 O10 P
Name7-O-phosphono-D-glycero-beta-D-manno-heptopyranose;
7-O-phosphono-D-glycero-beta-D-manno-heptose;
7-O-phosphono-D-glycero-D-manno-heptose;
7-O-phosphono-D-glycero-manno-heptose
ChEMBL
DrugBank
ZINCZINC000004097441
PDB chain4e8y Chain A Residue 502 [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)		M27 D29 G59 K113 R115 R125 Y159 D270
Binding residue
(residue number reindexed from 1)		M21 D23 G53 K107 R109 R119 Y153 D264
Annotation score5
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:4e8y, PDBe:4e8y, PDBj:4e8y
PDBsum4e8y
PubMed23256532
UniProtB4EB35

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