Structure of PDB 5fay Chain B Binding Site BS01

Receptor Information
>5fay Chain B (length=780) Species: 207559 (Oleidesulfovibrio alaskensis G20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENFLKQVPSITVQRAVAITKIAKENPGLPKPLLRAKTFRYCCETAPLVIQ
DHELIVGSPNGAPRAGAFSPEVAWRWLQDELDTIGSRPQDPFYISEEDKK
VLREEVFPFWQNKSVDEFCEGQYREADLWEMSGESFVSDCSFHAVNGGGD
SNPGYDVILMKKGMLDIQREAREKLEQLDYANPEDIDKIYFYKSVIETAE
GVMIYARRLSAYAAELAARETDPRRKAELQKISEVNARVPAHAPSNFWEA
IQAVWTVESLLVVEENQTGMSIGRVDQYMYPFYRADIDSGRLTEYEAFDL
AGCMLVKMSEMMWITSEGASKFFAGYQPFVNMCVGGVTREGHDATNDLTY
MLMDAVRHVRIYQPTLATRVHNKSPQKYLKKIVDVIRSGMGFPAVHFDDA
HIKMMLAKGVSIEDARDYCLMGCVEPQKSGRLYQWTSTGYTQWPICIELV
LNHGVPLWYGKKVTPDMGDLSQYDTYEKFEAAVKEQIRWITKNTSVATVI
SQRAHRELAPKPLMSLMYEGCMESGRDVSAGGAMYNFGPGVVWSGLATYV
DSMAAIKKLVYDDRKYTLAQLNEALKADFAGYDQILADCLAAPKYGNDDD
YADMIAADLVHFTETEHRKYKTLYSVLSHGTLSISNNTPFGQLLGASANG
RRAWMPLSDGISPTQGADYKGPTAIIKSVSKMANDNMNIGMVHNFKLMSG
LLDTPEGENGLITLIRTACMLGNGEMQFNYLDNELLLDAQKHPEKYRDLV
VRVAGYSAFFVELCKDVQDEIISRTMLHGF
Ligand information
Ligand IDCHT
InChIInChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
InChIKeyOEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		C[N+](C)(C)CCO
ACDLabs 10.04OCC[N+](C)(C)C
FormulaC5 H14 N O
NameCHOLINE ION
ChEMBLCHEMBL920
DrugBankDB00122
ZINCZINC000003079337
PDB chain5fay Chain B Residue 906 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fay Molecular Basis of C-N Bond Cleavage by the Glycyl Radical Enzyme Choline Trimethylamine-Lyase.
Resolution1.901 Å
Binding residue
(original residue number in PDB)		F208 D216 G488 C489 E491 T502 I700
Binding residue
(residue number reindexed from 1)		F142 D150 G422 C423 E425 T436 I634
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) F395 G488 C489 G821
Catalytic site (residue number reindexed from 1) F329 G422 C423 G755
Enzyme Commision number 4.3.99.4: choline trimethylamine-lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0016840 carbon-nitrogen lyase activity
GO:0033265 choline binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0042426 choline catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5fay, PDBe:5fay, PDBj:5fay
PDBsum5fay
PubMed27642068
UniProtQ30W70|CUTC_OLEA2 Choline trimethylamine-lyase (Gene Name=cutC)

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