Structure of PDB 6npc Chain A Binding Site BS03

Receptor Information
>6npc Chain A (length=378) Species: 506591 (Leisingera caerulea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMPRSVTADASGSFLTLTFEDGSESRFHAIWLRDNALDPETRSPGNGQR
LITIGDIPADTRISTALVDDGALTVTFAPEGKTVTFPGKWLKSNAYDTDQ
SSEVGRTSPDVETWDSSQPAPAFDWNEVQSDPKAKRDWLDAIARLGFAKL
VNGPVREGALIECASMFGFVRETNYGKYFEVRTEVNPTNLAYTGLGLQAH
TDNPYRDPVPSLQILYCLENSAEGGDSIVVDGFRAAERLRDEDPEGFALL
AGNPARFEYKGSDGVHLRARRPMIELSPDGEMIAIRFNNRSSAPFVDIPF
EKMEAYYAAYRRLGEFIDDPEMGVSFKLEPGESFIVDNTRVLHARLGYSG
SGSRWLQGCYADKDGLFSTLNVLNAQLG
Ligand information
Ligand IDKVV
InChIInChI=1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKeyVCANKBLUHKRQLL-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01C([N+](C)(C)C)CP(O)(O)=O
OpenEye OEToolkits 2.0.6C[N+](C)(C)CCP(=O)(O)O
CACTVS 3.385C[N+](C)(C)CC[P](O)(O)=O
FormulaC5 H15 N O3 P
NameN,N,N-trimethyl-2-phosphonoethan-1-aminium
ChEMBL
DrugBank
ZINCZINC000001530430
PDB chain6npc Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6npc A New Microbial Pathway for Organophosphonate Degradation Catalyzed by Two Previously Misannotated Non-Heme-Iron Oxygenases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y173 F177 N187 A189 Y190 D200 N201 Y203 N286 R288 Y358
Binding residue
(residue number reindexed from 1)		Y175 F179 N189 A191 Y192 D202 N203 Y205 N288 R290 Y360
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.11.72: [2-(trimethylamino)ethyl]phosphonate dioxygenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0008336 gamma-butyrobetaine dioxygenase activity
GO:0016491 oxidoreductase activity
GO:0016706 2-oxoglutarate-dependent dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0045329 carnitine biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6npc, PDBe:6npc, PDBj:6npc
PDBsum6npc
PubMed30789718
UniProtA0A4V8H042|TMPA_LEICA [2-(trimethylamino)ethyl]phosphonate dioxygenase (Gene Name=tmpA)

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