Structure of PDB 3qhd Chain A Binding Site BS04

Receptor Information
>3qhd Chain A (length=159) Species: 320372 (Burkholderia pseudomallei 1710b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDFRIGQGYDVHQLVPGRPLIIGGVTIPYERGLLGHSDADVLLHAITDAL
FGAAALGDIGRHFSDTDPRFKGADSRALLRECASRVAQAGFAIRNVDSTI
IAQAPKLAPHIDAMRANIAADLDLPLDRVNVKAKTNEKLGYLGRGEGIEA
QAAALVVRE
Ligand information
Ligand ID795
InChIInChI=1S/C9H6N2OS/c12-5-8-6-13-9(11-8)7-2-1-3-10-4-7/h1-6H
InChIKeyUTFHURULTRKXDB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cnc1)c2nc(cs2)C=O
CACTVS 3.370O=Cc1csc(n1)c2cccnc2
ACDLabs 12.01O=Cc1nc(sc1)c2cnccc2
FormulaC9 H6 N2 O S
Name2-(pyridin-3-yl)-1,3-thiazole-4-carbaldehyde
ChEMBL
DrugBank
ZINCZINC000019723119
PDB chain3qhd Chain A Residue 167 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qhd Leveraging structure determination with fragment screening for infectious disease drug targets: MECP synthase from Burkholderia pseudomallei.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F63 D67 R69 L78 R85
Binding residue
(residue number reindexed from 1)		F63 D67 R69 L78 R85
Annotation score1
Enzymatic activity
Enzyme Commision number 4.6.1.12: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase.
Gene Ontology
Molecular Function
GO:0008685 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0016114 terpenoid biosynthetic process
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:3qhd, PDBe:3qhd, PDBj:3qhd
PDBsum3qhd
PubMed21359640
UniProtQ3JRA0|ISPF_BURP1 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (Gene Name=ispF)

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