Structure of PDB 4pop Chain A Binding Site BS01

Receptor Information
>4pop Chain A (length=177) Species: 416870 (Lactococcus cremoris subsp. cremoris MG1363) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNVRLLTEIAFMAALAFIISLIPNTVYGWIIVEIACIPILLLSLRRGLTA
GLVGGLIWGILSMITGHAYILSLSQAFLEYLVAPVSLGIAGLFRQKTAPL
KLAPVLLGTFVAVLLKYFFHFIAGIIFWSQYAWKGWGAVAYSLAVNGISG
ILTAIAAFVILIIFVKKFPKLFIHSNY
Ligand information
Ligand ID2VY
InChIInChI=1S/C12H13N3OS/c1-7-10(6-17-11(7)5-16)3-9-4-14-8(2)15-12(9)13/h4-6H,3H2,1-2H3,(H2,13,14,15)
InChIKeyNWGVSSQLYKZANM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=Cc1scc(c1C)Cc2c(nc(nc2)C)N
OpenEye OEToolkits 1.7.6Cc1c(csc1C=O)Cc2cnc(nc2N)C
CACTVS 3.385Cc1ncc(Cc2csc(C=O)c2C)c(N)n1
FormulaC12 H13 N3 O S
Name4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophene-2-carbaldehyde
ChEMBL
DrugBank
ZINCZINC000098208327
PDB chain4pop Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pop Structure-Based Design of Potent Small-Molecule Binders to the S-Component of the ECF Transporter for Thiamine.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W34 E84 Y85 H125 W133 N151
Binding residue
(residue number reindexed from 1)		W29 E79 Y80 H120 W128 N146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.13,Kd=7.44nM
BindingDB: Kd=7.44nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015234 thiamine transmembrane transporter activity
Biological Process
GO:0015888 thiamine transport
GO:0071934 thiamine transmembrane transport
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pop, PDBe:4pop, PDBj:4pop
PDBsum4pop
PubMed25676607
UniProtA2RI47|THIT_LACLM Thiamine transporter ThiT (Gene Name=thiT)

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