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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 ID A1H9I InChI InChI=1S/C5H13FNO/c1-7(2,5-6)3-4-8/h8H,3-5H2,1-2H3/q+1 InChIKey PBVFROWIWWGIFK-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.7 C[N+](C)(CCO)CF CACTVS 3.385 C[N+](C)(CF)CCO Formula C5 H13 F N O Name fluoromethylcholine; N-(fluoromethyl)-2-hydroxy-N,N- dimethylethan-1-aminium ChEMBL DrugBank ZINC PDB chain 9f3w Chain E Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 9f3w CutC choline lyase in complex with fluoromethylcholine Resolution 2.7 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 score 2

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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