Structure of PDB 9f3x Chain B Binding Site BS01

Receptor Information
>9f3x 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 IDA1H9K
InChIInChI=1S/C7H16NO/c1-8(2,5-6-9)7-3-4-7/h7,9H,3-6H2,1-2H3/q+1
InChIKeyBVCAJCAPSNWOCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[N+](C)(CCO)C1CC1
FormulaC7 H16 N O
Namecyclopropylcholine;
cyclopropyl-(2-hydroxyethyl)-dimethyl-azanium;
N-(2-hydroxyethyl)-N,N-dimethylcyclopropanaminium
ChEMBL
DrugBank
ZINC
PDB chain9f3x 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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PDB9f3x Towards automated crystallographic structure refinement with phenix.refine.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y490 D498 T616 F671 F677 C771 E773 T784
Binding residue
(residue number reindexed from 1)		Y154 D162 T280 F335 F341 C435 E437 T448
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:9f3x, PDBe:9f3x, PDBj:9f3x
PDBsum9f3x
PubMed
UniProtA0A486V7R5

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