Structure of PDB 6tor Chain B Binding Site BS01

Receptor Information
>6tor Chain B (length=404) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKIVRAQRQYMFDENGEQYLDCINNVAHVGHCHPGVVKAALKQMELLNTN
SRFLHDNIVEYAKRLSATLPEKLSVCYFTNSGSEANDLALRLARQFRGHQ
DVITLDHAYHGHLSSLIEISPYKFQVKKEFVHVAPTPDTYRGKYREDHAD
SASAYADEVKKIIEDAHNSGRKIAAFIAESMQSCGGQIIPPAGYFQKVAE
YVHGAGGVFIADEVQVGFGRVGKHFWSFQMYGEDFVPDIVTMGKPMGNGH
PVACVVTTKEIAEAFSSSNTYGGNPVSCAVGLAVLDIIENEDLQGNAKRV
GNYLTELLKKQKAKHTLIGDIRGIGLFIGIDLVKDHLKRTPATAEAQHII
YKMKEKRVLLSADGPHRNVLKIKPPMCFTEEDAKFMVDQLDRILTVLEEA
MGTK
Ligand information
Ligand IDPMP
InChIInChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
InChIKeyZMJGSOSNSPKHNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CN)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN)c1O
FormulaC8 H13 N2 O5 P
Name4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE;
PYRIDOXAMINE-5'-PHOSPHATE
ChEMBLCHEMBL1235353
DrugBankDB02142
ZINCZINC000001532708
PDB chain6tor Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tor Structural characterization of human O-phosphoethanolamine phospho-lyase.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		S111 G112 S113 Y139 H140 H142 D246 Q249
Binding residue
(residue number reindexed from 1)		S81 G82 S83 Y109 H110 H112 D212 Q215
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y139 D246 K278
Catalytic site (residue number reindexed from 1) Y109 D212 K244
Enzyme Commision number 4.2.3.2: ethanolamine-phosphate phospho-lyase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008483 transaminase activity
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
GO:0050459 ethanolamine-phosphate phospho-lyase activity
Cellular Component
GO:0005575 cellular_component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6tor, PDBe:6tor, PDBj:6tor
PDBsum6tor
PubMed32254049
UniProtQ8TBG4|AT2L1_HUMAN Ethanolamine-phosphate phospho-lyase (Gene Name=ETNPPL)

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