Structure of PDB 6npd Chain A Binding Site BS02

Receptor Information
>6npd 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 IDKVP
InChIInChI=1S/C5H14NO4P/c1-6(2,3)4-5(7)11(8,9)10/h5,7H,4H2,1-3H3,(H-,8,9,10)/p+1/t5-/m1/s1
InChIKeyYJIOAKRBBHTUPD-RXMQYKEDSA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[N+](C)(C)C[C@H](O)[P](O)(O)=O
CACTVS 3.385C[N+](C)(C)C[CH](O)[P](O)(O)=O
OpenEye OEToolkits 2.0.6C[N+](C)(C)CC(O)P(=O)(O)O
OpenEye OEToolkits 2.0.6C[N+](C)(C)C[C@H](O)P(=O)(O)O
ACDLabs 12.01C(O)(P(O)(O)=O)C[N+](C)(C)C
FormulaC5 H15 N O4 P
Name(2R)-2-hydroxy-N,N,N-trimethyl-2-phosphonoethan-1-aminium
ChEMBL
DrugBank
ZINC
PDB chain6npd Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6npd A New Microbial Pathway for Organophosphonate Degradation Catalyzed by Two Previously Misannotated Non-Heme-Iron Oxygenases.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		Y173 F177 N187 Y190 D200 N201 Y203 N286 R288
Binding residue
(residue number reindexed from 1)		Y175 F179 N189 Y192 D202 N203 Y205 N288 R290
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6npd, PDBe:6npd, PDBj:6npd
PDBsum6npd
PubMed30789718
UniProtA0A4V8H042|TMPA_LEICA [2-(trimethylamino)ethyl]phosphonate dioxygenase (Gene Name=tmpA)

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