Structure of PDB 9f3x Chain C Binding Site BS01

Receptor Information
>9f3x Chain C (length=791) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGLTPRMQRLRNHYLTVRPSVSIYRALAFTEVVKANPGMPTILLRAKAFR
HACETAPILIQDDELIVGHPCGKPRAGAFSPDIAWRWVRDELDTMSTRPQ
DPFEISEADKKTIREEIVPFWEGRSLDEICEAQYREAGVWAFSGETFVSD
LSYHQINGGGDTCPGYDVLLFTKGMNGIKADAEAHLASLSMENPEDIDRI
YYYKAAIETCEGVVNYARRIAAHARELAAKEQNAQRRAELLTIAEVNENV
PANPPKTLQEALQSIWTVESLFEIEENQTGLSLGRVDQYCYPMFEADIRE
GRLTHDTALELLQAFIIKCAELMWMSSELGAKYFAGYQPFINLTVGGQKR
SGGDACNDLTYLIMDAVRFVKVYQPSLACRIHNQSPQKYMEKIVDVVKAG
MGFPACHFDDSHIKMMLRKGFDFEDARDYCLMGCVEPQKSGRIYQWTSTG
YTQWPIAIEFVLNRGRMVLFDSYQGLDTGDLRDLRTFDEFDAAVKQQIAH
IVRLSAIGTVISQRVHRDVAPKPLMSLLVEGCMESGKDVAAGGAMVNHGP
GLIFSGLATYVDSMAAIRKLVFEEKKYTLEQIRDALLANFEGYEALRRDC
LNAPKYGNDDNYVDQYALDITEWTEKECRKYKMLYSTLSHGTLSISNNTP
IGELTNATPNGRLAWMPLSDGISPTQGADKQGPTAIIKSVSKMNVETMNI
GMVHNFKFLKGLLDTPEGRHGLITLLRTASILGNGQMQFSYVDNEVLKKA
QQEPEKYRDLIVRVAGYSAYFVELCKEVQDEIISRTVIEKF
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 C 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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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)		Y153 D161 T279 F334 F340 C434 E436 T447
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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