Structure of PDB 3c0a Chain A Binding Site BS02

Receptor Information
>3c0a Chain A (length=289) Species: 1582 (Lacticaseibacillus casei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLEQPYLDLAKKVLDEGHFKPTGTYSIFGHQMRFDLSKGFPLLTTKKVPF
GLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHYHEEMAK
FDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTH
PYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFL
GVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSR
TPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAP
Ligand information
Ligand ID14C
InChIInChI=1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3
InChIKeyYDJMWNHJNJVVMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cccc2C(=O)N(c3ccnc(Cl)c3)C(=O)c12
ACDLabs 10.04Clc1nccc(c1)N3C(=O)c2cccc(c2C3=O)C
OpenEye OEToolkits 1.5.0Cc1cccc2c1C(=O)N(C2=O)c3ccnc(c3)Cl
FormulaC14 H9 Cl N2 O2
Name2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
ChEMBLCHEMBL1229651
DrugBankDB06860
ZINCZINC000039047805
PDB chain3c0a Chain A Residue 318 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c0a Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I81 W82 E84 W85 G225 F228
Binding residue
(residue number reindexed from 1)		I77 W78 E80 W81 G201 F204
Annotation score1
Binding affinityBindingDB: Ki=23000nM
Enzymatic activity
Catalytic site (original residue number in PDB) E60 W82 Y146 C198 R218 D221
Catalytic site (residue number reindexed from 1) E56 W78 Y122 C174 R194 D197
Enzyme Commision number 2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0016741 transferase activity, transferring one-carbon groups
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3c0a, PDBe:3c0a, PDBj:3c0a
PDBsum3c0a
PubMed21696158
UniProtP00469|TYSY_LACCA Thymidylate synthase (Gene Name=thyA)

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