Structure of PDB 3eon Chain C Binding Site BS01

Receptor Information
>3eon Chain C (length=382) Species: 320372 (Burkholderia pseudomallei 1710b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATFHWDDPLLLDQQLADDERMVRDAAHAYAQGKLAPRVTEAFRHETTDAA
IFREMGEIGLLGPTIPEQYGGPGLDYVSYGLIAREVERVDSGYRSMMSVQ
SSLVMVPIFEFGSDAQKEKYLPKLATGEWIGCFGLTEPGSMVTRARKVPG
GYSLSGSKMWITNSPIADVFVVWAKLDEDGRDEIRGFILEKGCKGLSAPA
IHGKVGLRASITGEIVLDEAFVPEENILPHVKGLRGPFTCLNSARYGIAW
GALGAAESCWHIARQYVLDRKQFGRPLAANQLIQKKLADMQTEITLGLQG
VLRLGRMKDEGTAAVEITSIMKRNSCGKALDIARLARDMLGGNGDEFGVA
RHLVNLEVVNTYEGTHDIHALILGRAQTGIQA
Ligand information
Ligand ID341
InChIInChI=1S/C7H6F2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
InChIKeyLOGIHEKXJKHXEC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCc1cc(F)cc(F)c1
OpenEye OEToolkits 1.5.0c1c(cc(cc1F)F)CO
ACDLabs 10.04Fc1cc(cc(F)c1)CO
FormulaC7 H6 F2 O
Name(3,5-difluorophenyl)methanol
ChEMBL
DrugBank
ZINCZINC000000164758
PDB chain3eon Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3eon Probing conformational states of glutaryl-CoA dehydrogenase by fragment screening.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		R97 S98 I257 K331 Y373
Binding residue
(residue number reindexed from 1)		R94 S95 I248 K322 Y362
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L138 T139 A253 E374 R386
Catalytic site (residue number reindexed from 1) L135 T136 A244 E363 R375
Enzyme Commision number 1.3.8.6: glutaryl-CoA dehydrogenase (ETF).
Gene Ontology
Molecular Function
GO:0000062 fatty-acyl-CoA binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0004361 glutaryl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
GO:0046949 fatty-acyl-CoA biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3eon, PDBe:3eon, PDBj:3eon
PDBsum3eon
PubMed21904051
UniProtQ3JP94

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