Structure of PDB 9f3w Chain E Binding Site BS01

Receptor Information
>9f3w Chain E (length=792) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEGLTPRMQRLRNHYLTVRPSVSIYRALAFTEVVKANPGMPTILLRAKAF
RHACETAPILIQDDELIVGHPCGKPRAGAFSPDIAWRWVRDELDTMSTRP
QDPFEISEADKKTIREEIVPFWEGRSLDEICEAQYREAGVWAFSGETFVS
DLSYHQINGGGDTCPGYDVLLFTKGMNGIKADAEAHLASLSMENPEDIDR
IYYYKAAIETCEGVVNYARRIAAHARELAAKEQNAQRRAELLTIAEVNEN
VPANPPKTLQEALQSIWTVESLFEIEENQTGLSLGRVDQYCYPMFEADIR
EGRLTHDTALELLQAFIIKCAELMWMSSELGAKYFAGYQPFINLTVGGQK
RSGGDACNDLTYLIMDAVRFVKVYQPSLACRIHNQSPQKYMEKIVDVVKA
GMGFPACHFDDSHIKMMLRKGFDFEDARDYCLMGCVEPQKSGRIYQWTST
GYTQWPIAIEFVLNRGRMVLFDSYQGLDTGDLRDLRTFDEFDAAVKQQIA
HIVRLSAIGTVISQRVHRDVAPKPLMSLLVEGCMESGKDVAAGGAMVNHG
PGLIFSGLATYVDSMAAIRKLVFEEKKYTLEQIRDALLANFEGYEALRRD
CLNAPKYGNDDNYVDQYALDITEWTEKECRKYKMLYSTLSHGTLSISNNT
PIGELTNATPNGRLAWMPLSDGISPTQGADKQGPTAIIKSVSKMNVETMN
IGMVHNFKFLKGLLDTPEGRHGLITLLRTASILGNGQMQFSYVDNEVLKK
AQQEPEKYRDLIVRVAGYSAYFVELCKEVQDEIISRTVIEKF
Ligand information
Ligand IDA1H9I
InChIInChI=1S/C5H13FNO/c1-7(2,5-6)3-4-8/h8H,3-5H2,1-2H3/q+1
InChIKeyPBVFROWIWWGIFK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[N+](C)(CCO)CF
CACTVS 3.385C[N+](C)(CF)CCO
FormulaC5 H13 F N O
Namefluoromethylcholine;
N-(fluoromethyl)-2-hydroxy-N,N- dimethylethan-1-aminium
ChEMBL
DrugBank
ZINC
PDB chain9f3w Chain E Residue 1201 [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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PDB9f3w CutC choline lyase in complex with fluoromethylcholine
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y490 D498 T616 G617 F677 C771 E773 T784 I982
Binding residue
(residue number reindexed from 1)		Y154 D162 T280 G281 F341 C435 E437 T448 I646
Annotation score2
Enzymatic activity
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
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:9f3w, PDBe:9f3w, PDBj:9f3w
PDBsum9f3w
PubMed
UniProtA0A486V7R5

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