Structure of PDB 3d6b Chain C Binding Site BS01

Receptor Information
>3d6b Chain C (length=377) Species: 320372 (Burkholderia pseudomallei 1710b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATFHWDDPLLLDQQLADDERMVRDAAHAYAQGKLAPRVTEAFRHETTDAA
IFREMGEIGLLGPTIPEQYGGPGLDYVSYGLIAREVERVDSGYRSMMSVQ
SSLVMVPIFEFGSDAQKEKYLPKLATGEWIGCFGLTEPNHGGSMVTRARK
VPGGYSLSGSKMWITNSPIADVFVVWAKLDEDGRDEIRGFILEKGCKGLS
APAIHGKVGLRASITGEIVLDEAFVPEENILPHVKGLRGPFTCLNSARYG
IAWGALGAAESCWHIARQYVLDRKQPLAANQLIQKKLADMQTEITLGLQG
VLRLGRMKDEGTAAVEITSIMKRNSCGKALDIARLARDMLGFGVARHLVN
LEVVNTYEGTHDIHALILGRAQTGIQA
Ligand information
Ligand ID54D
InChIInChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
InChIKeyPGBFYLVIMDQYMS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OC)c1sccc1
CACTVS 3.341COC(=O)c1sccc1
OpenEye OEToolkits 1.5.0COC(=O)c1cccs1
FormulaC6 H6 O2 S
Namemethyl thiophene-2-carboxylate
ChEMBL
DrugBank
ZINCZINC000000153666
PDB chain3d6b 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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PDB3d6b Probing conformational states of glutaryl-CoA dehydrogenase by fragment screening.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		I257 Y373 E374
Binding residue
(residue number reindexed from 1)		I251 Y357 E358
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 A247 E358 R370
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
View graph for
Biological Process
External links
PDB RCSB:3d6b, PDBe:3d6b, PDBj:3d6b
PDBsum3d6b
PubMed21904051
UniProtQ3JP94

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