Structure of PDB 6vue Chain B Binding Site BS01

Receptor Information
>6vue Chain B (length=801) Species: 207559 (Oleidesulfovibrio alaskensis G20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPRGSHMGIPDGPTPRHVKLKENFLKQVPSITVQRAVAITKIAKENPGLP
KPLLRAKTFRYCCETAPLVIQDHELIVGSPNGAPRAGAFSPEVAWRWLQD
ELDTIGSRPQDPFYISEEDKKVLREEVFPFWQNKSVDEFCEGQYREADLW
EMSGESFVSDCSYHAVNGGGDSNPGYDVILMKKGMLDIQREAREKLEQLD
YANPEDIDKIYFYKSVIETAEGVMIYARRLSAYAAELAARETDPRRKAEL
QKISEVNARVPAHAPSNFWEAIQAVWTVESLLVVEENQTGMSIGRVDQYM
YPFYRADIDSGRLTEYEAFDLAGCMLVKMSEMMWITSEGASKFFAGYQPF
VNMCVGGVTREGHDATNDLTYMLMDAVRHVRIYQPTLATRVHNKSPQKYL
KKIVDVIRSGMGFPAVHFDDAHIKMMLAKGVSIEDARDYCLMGCVEPQKS
GRLYQWTSTGYTQWPICIELVLNHGVPLWYGKKVTPDMGDLSQYDTYEKF
EAAVKEQIRWITKNTSVATVISQRAHRELAPKPLMSLMYEGCMESGRDVS
AGGAMYNFGPGVVWSGLATYVDSMAAIKKLVYDDRKYTLAQLNEALKADF
AGYDQILADCLAAPKYGNDDDYADMIAADLVHFTETEHRKYKTLYSVLSH
GTLSISNNTPFGQLLGASANGRRAWMPLSDGISPTQGADYKGPTAIIKSV
SKMANDNMNIGMVHNFKLMSGLLDTPEGENGLITLIRTACMLGNGEMQFN
YLDNELLLDAQKHPEKYRDLVVRVAGYSAFFVELCKDVQDEIISRTMLHG
F
Ligand information
Ligand IDRP7
InChIInChI=1S/C6H11NO/c1-7-4-2-3-6(8)5-7/h2-3,6,8H,4-5H2,1H3/t6-/m0/s1
InChIKeyGLDHZKQYHDFALD-LURJTMIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CC=C[C@@H](C1)O
CACTVS 3.385CN1CC=C[C@H](O)C1
CACTVS 3.385CN1CC=C[CH](O)C1
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		CN1CC=CC(C1)O
FormulaC6 H11 N O
Name(3S)-1-methyl-1,2,3,6-tetrahydropyridin-3-ol
ChEMBLCHEMBL4743456
DrugBank
ZINC
PDB chain6vue Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vue Discovery of a Cyclic Choline Analog That Inhibits Anaerobic Choline Metabolism by Human Gut Bacteria.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		Y208 D216 F395 C489 E491 T502 Y506 I700
Binding residue
(residue number reindexed from 1)		Y163 D171 F350 C444 E446 T457 Y461 I655
Annotation score1
Binding affinityMOAD: ic50=2.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) F395 G488 C489 G821
Catalytic site (residue number reindexed from 1) F350 G443 C444 G776
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
GO:0033265 choline binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0042426 choline catabolic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6vue, PDBe:6vue, PDBj:6vue
PDBsum6vue
PubMed33062182
UniProtQ30W70|CUTC_OLEA2 Choline trimethylamine-lyase (Gene Name=cutC)

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