Structure of PDB 5bwe Chain D Binding Site BS01

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 IDFUM
InChIInChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
InChIKeyVZCYOOQTPOCHFL-OWOJBTEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(=CC(=O)O)C(=O)O
OpenEye OEToolkits 1.7.6C(=C/C(=O)O)\C(=O)O
CACTVS 3.370OC(=O)\C=C\C(O)=O
ACDLabs 12.01O=C(O)\C=C\C(=O)O
CACTVS 3.370OC(=O)C=CC(O)=O
FormulaC4 H4 O4
NameFUMARIC ACID
ChEMBLCHEMBL503160
DrugBankDB01677
ZINCZINC000003860193
PDB chain5bwe Chain D Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		L492 C493 M494 R508 G512 G513 W613 N615 Q707
Binding residue
(residue number reindexed from 1)		L484 C485 M486 R500 G504 G505 W605 N607 Q699
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
View graph for
Cellular Component
External links
PDB RCSB:5bwe, PDBe:5bwe, PDBj:5bwe
PDBsum5bwe
PubMed26224635
UniProtO68395

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