Structure of PDB 3gqt Chain B Binding Site BS01

Receptor Information
>3gqt 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
SLSGSKMWITNSPIADVFVVWAKLDDEIRGFILEKGCKGLSAPAIHGKVG
LRASITGEIVLDEAFVPEENILPHVKGLRGPFTCLNSARYGIAWGALGAA
ESCWHIARQYVLDRKQFGRPLAANQLIQKKLADMQTEITLGLQGVLRLGR
MKDEGTAAVEITSIMKRNSCGKALDIARLARDMLGFGVARHLVNLEVVNT
YEGTHDIHALILGRAQTGIQAF
Ligand information
Ligand IDUFO
InChIInChI=1S/C11H17N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,8,12H2,1-2H3
InChIKeyTWGYATHIWDUKGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCN(c2c1ccc(c2)CN)C
CACTVS 3.341CN1CCN(C)c2cc(CN)ccc12
ACDLabs 10.04c2c(cc1c(N(CCN1C)C)c2)CN
FormulaC11 H17 N3
Name1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine
ChEMBL
DrugBankDB08685
ZINCZINC000004200686
PDB chain3gqt Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gqt Probing conformational states of glutaryl-CoA dehydrogenase by fragment screening.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		T139 L250 Y373 E374
Binding residue
(residue number reindexed from 1)		T136 L235 Y351 E352
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 A238 E352 R364
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:3gqt, PDBe:3gqt, PDBj:3gqt
PDBsum3gqt
PubMed21904051
UniProtQ3JP94

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