Structure of PDB 3gnc Chain B Binding Site BS01

Receptor Information
>3gnc Chain B (length=372) Species: 320372 (Burkholderia pseudomallei 1710b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATFHWDDPLLLDQQLADDERMVRDAAHAYAQGKLAPRVTEAFRHETTDAA
IFREMGEIGLLGPTIPEQYGGPGLDYVSYGLIAREVERVDSGYRSMMSVQ
SSLVMVPIFEFGSDAQKEKYLPKLATGEWIGCFGLTEPMVTRARKVPGGY
SLSGSKMWITNSPIADVFVVWAKLDEDEIRGFILEKGCKGLSAPAIHGKV
GLRASITGEIVLDEAFVPEENILPHVKGLRGPFTCLNSARYGIAWGALGA
AESCWHIARQYVLDRKQFGRPLAANQLIQKKLADMQTEITLGLQGVLRLG
RMKDEGTAAVEITSIMKRNSCGKALDIARLARDMLGFGVARHLVNLEVVN
TYEGTHDIHALILGRAQTGIQA
Ligand information
Ligand IDQQQ
InChIInChI=1S/C10H12N2O3S/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)
InChIKeyZSZNPVDVEUJQJS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)c2nc1ccccc1n2C(C)C
CACTVS 3.341CC(C)n1c2ccccc2nc1[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CC(C)n1c2ccccc2nc1S(=O)(=O)O
FormulaC10 H12 N2 O3 S
Name1-(1-methylethyl)-1H-benzimidazole-2-sulfonic acid
ChEMBLCHEMBL1235574
DrugBank
ZINCZINC000169362726
PDB chain3gnc Chain B Residue 396 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gnc Probing conformational states of glutaryl-CoA dehydrogenase by fragment screening.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R97 S98 I257 V370 Y373 E374
Binding residue
(residue number reindexed from 1)		R94 S95 I243 V349 Y352 E353
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 A239 E353 R365
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:3gnc, PDBe:3gnc, PDBj:3gnc
PDBsum3gnc
PubMed21904051
UniProtQ3JP94

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