Structure of PDB 5bwe Chain D Binding Site BS02

Receptor Information
>5bwe Chain D (length=857) Species: 59405 (Thauera aromatica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVLEYKGKKLNFTPEDPAEETIPADELHEHLQKPSTARTKRLKERCRWKH
ASAGEFIEKSVTAGIERMRYLTEAHKASEGKPEAIRRALGLANVLNKSTL
VLQEDEFIVGYHAEDPNMFPLYPELSHMAVQDYLRSDYSPQPADEAAAIN
EYWKPHSLQSKCQPYFDPADLGRMYQVSSMEAPSFASGYNSIVPPYETVL
EDGLLARIKLAEKHIAEAQADMSTFPWNGTKGLDNIAKIDNWKAMVIACK
AVISWARRQGRLCKIVAENFETDPKRQAELLEIADICQRIPAEPCKGLKD
AMQAKFFTFLICHAIERYASGYAQKEDTLLWPYYKASVVDKKFQPMSHMD
AVELVEMERLKISEHGAGKSRAYREIFPGSNDLFILTVGGTNAKGEDACN
DMTDAILEAAKRIRTAEPSIVFRYSKKNREKTLRWVFECIRDGLGYPSIK
HDEIGTEQMKEYAKFSLNGNGATDEEAHNWVNVLCMSPGIHGRRKTQKTR
SEGGGSIFPAKLLEISLNDGYDWSYADMQLGPKTGDLSSLKSFEDVWEAF
RKQYQYAINLCISTKDVSRYFEQRFLQMPFVSAIDDGCMELGMDACALSE
QPNGWHNPITTIVAANSLVAIKKLVFEEKKYTLEQLSQALKANWEGFEEM
RVDFKRAPKWGNDDDYADGIITRFYEEIIGGEMRKITNYSGGPVMPTGQA
VGLYMEVGSRTGPTPDGRFGGEAADDGGISPYMGTDKKGPTAVLRSVSKV
QKNQKGNLLNQRLSVPIMRSKHGFEIWNSYIKTWHDLNIDHVQFNVVSTD
EMRAAQREPEKHHDLIVRVSGYSARFVDIPTYGQNTIIARQEQDFSASDL
EFLNVEI
Ligand information
Ligand IDMBN
InChIInChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyYXFVVABEGXRONW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		Cc1ccccc1
ACDLabs 10.04c1ccccc1C
FormulaC7 H8
NameTOLUENE
ChEMBLCHEMBL9113
DrugBankDB11558
ZINCZINC000000967534
PDB chain5bwe Chain D Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5bwe Substrate-bound Structures of Benzylsuccinate Synthase Reveal How Toluene Is Activated in Anaerobic Hydrocarbon Degradation.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		E189 Y197 F385 L391 R508 Q707 V709
Binding residue
(residue number reindexed from 1)		E181 Y189 F377 L383 R500 Q699 V701
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) L391 L492 C493 G829
Catalytic site (residue number reindexed from 1) L383 L484 C485 G821
Enzyme Commision number 4.1.99.11: benzylsuccinate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:5bwe, PDBe:5bwe, PDBj:5bwe
PDBsum5bwe
PubMed26224635
UniProtO68395

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