Structure of PDB 1rtw Chain A Binding Site BS01

Receptor Information
>1rtw Chain A (length=206) Species: 186497 (Pyrococcus furiosus DSM 3638) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFSEELIKENENIWRRFLPHKFLIEMAENTIKKENFEKWLVNDYYFVKNA
LRFMALLMAKAPDDLLPFFAESIYYISKELEMFEKKAQELGISLNGEIDW
RAKSYVNYLLSVASLGSFLEGFTALYCEEKAYYEAWKWVRENLKERSPYQ
EFINHWSSQEFGEYVKRIEKILNSLAEKHGEFEKERAREVFKEVSKFELI
FWDIAY
Ligand information
Ligand IDMP5
InChIInChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)
InChIKeyPKYFHKIYHBRTPI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)COP(=O)(O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(N)n1
ACDLabs 10.04O=P(O)(O)OCc1cnc(nc1N)C
FormulaC6 H10 N3 O4 P
Name(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL DIHYDROGEN PHOSPHATE
ChEMBL
DrugBank
ZINC
PDB chain1rtw Chain A Residue 1213 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1rtw The 2.35 A structure of the TenA homolog from Pyrococcus furiosus supports an enzymatic function in thiamine metabolism.
Resolution2.35 Å
Binding residue
(original residue number in PDB)
D43 F46 E79 E128 E129 Y132 E198 F201
Binding residue
(residue number reindexed from 1)
D43 F46 E79 E128 E129 Y132 E198 F201
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006790 sulfur compound metabolic process
GO:0044281 small molecule metabolic process
GO:1901615 organic hydroxy compound metabolic process
Cellular Component
GO:0005829 cytosol

View graph for
Biological Process

View graph for
Cellular Component
External links
PDB RCSB:1rtw, PDBe:1rtw, PDBj:1rtw
PDBsum1rtw
PubMed15858269
UniProtQ8U189

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