Structure of PDB 3ix1 Chain B Binding Site BS01

Receptor Information
>3ix1 Chain B (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 B 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)		W39 Y90 I142 G186 Y188 E192
Binding residue
(residue number reindexed from 1)		W11 Y62 I114 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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