Structure of PDB 5a0u Chain A Binding Site BS01

Receptor Information
>5a0u Chain A (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 IDCHT
InChIInChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
InChIKeyOEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		C[N+](C)(C)CCO
ACDLabs 10.04OCC[N+](C)(C)C
FormulaC5 H14 N O
NameCHOLINE ION
ChEMBLCHEMBL920
DrugBankDB00122
ZINCZINC000003079337
PDB chain5a0u Chain A Residue 2000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a0u Structure and Function of Cutc Choline Lyase from Human Microbiota Bacterium Klebsiella Pneumoniaee
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y490 D498 F677 G770 C771 E773 T784
Binding residue
(residue number reindexed from 1)		Y154 D162 F341 G434 C435 E437 T448
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) F677 G770 C771 G1103
Catalytic site (residue number reindexed from 1) F341 G434 C435 G767
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:5a0u, PDBe:5a0u, PDBj:5a0u
PDBsum5a0u
PubMed26187464
UniProtA0A0M3KL44

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