Structure of PDB 3ix1 Chain A Binding Site BS01

Receptor Information
>3ix1 Chain A (length=301) Species: 272558 (Halalkalibacterium halodurans C-125) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALETVEVMLDWYPNAVHTFLYVAIENGYFAEEGLDVDIVFPTNPTDPIQL
TASGAIPLALSYQPDVILARSKDLPVVSVASVVRSPLNHVMFLAEQDFDS
PADLVGLTVGYPGIPVNEPILKTMVEAAGGDYEQVHLMDVGFELGASIVS
GRADAVVGTYINHEYPVLKHEGHDISYFNPVDYGVPEYDELVLISNEAYV
EESGEVLAAFWRAALKGYEWMVENPDEALNVLLTNQDEANFPLIQEVEEE
SLSILLEKMENPNGPFGGQDAESWEEVISWLDAHDWLEQPVVAEDAFSSI
T
Ligand information
Ligand IDNFM
InChIInChI=1S/C7H10N4O/c1-5-10-3-6(2-9-4-12)7(8)11-5/h3-4H,2H2,1H3,(H,9,12)(H2,8,10,11)
InChIKeyPVWNFAGYFUUDRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02O=CNCc1cnc(nc1N)C
OpenEye OEToolkits 1.7.0Cc1ncc(c(n1)N)CNC=O
CACTVS 3.352Cc1ncc(CNC=O)c(N)n1
FormulaC7 H10 N4 O
NameN-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamide
ChEMBL
DrugBank
ZINCZINC000032206129
PDB chain3ix1 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ix1 HMP Binding Protein ThiY and HMP-P Synthase THI5 Are Structural Homologues.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D38 W39 Y90 I142 N145 G186 Y188 E192
Binding residue
(residue number reindexed from 1)		D10 W11 Y62 I114 N117 G158 Y160 E164
Annotation score1
Binding affinityMOAD: Kd=200nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
Cellular Component
GO:0005886 plasma membrane

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ix1, PDBe:3ix1, PDBj:3ix1
PDBsum3ix1
PubMed20873853
UniProtQ9K9G5|THIY_HALH5 Formylaminopyrimidine-binding protein (Gene Name=thiY)

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