Structure of PDB 9f3y Chain B Binding Site BS01

Receptor Information
>9f3y Chain B (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 IDA1H9L
InChIInChI=1S/C5H12F2N/c1-8(2,5-7)4-3-6/h3-5H2,1-2H3/q+1
InChIKeyYOGYDOVCYPFAGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[N+](C)(CCF)CF
CACTVS 3.385C[N+](C)(CF)CCF
FormulaC5 H12 F2 N
Namedifluorocholine;
2-DEOXY-2-FLUOROHEXOPYRANOSYL FLUORIDE;
2-DEOXY-2-FLUORO-ALPHA-D-MANNOSYL FLUORIDE;
2-deoxy-2-fluoro-beta-D-mannosyl fluoride;
2-deoxy-2-fluoro-D-mannosyl fluoride;
2-deoxy-2-fluoro-mannosyl fluoride
ChEMBL
DrugBank
ZINC
PDB chain9f3y Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9f3y Towards automated crystallographic structure refinement with phenix.refine.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y490 D498 F677 G770 C771 E773 T784 I982
Binding residue
(residue number reindexed from 1)		Y154 D162 F341 G434 C435 E437 T448 I646
Annotation score1
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:9f3y, PDBe:9f3y, PDBj:9f3y
PDBsum9f3y
PubMed
UniProtA0A486V7R5

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