Structure of PDB 1tsm Chain A Binding Site BS01

Receptor Information
>1tsm Chain A (length=316) Species: 1582 (Lacticaseibacillus casei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTK
KVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPD
MTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQW
RAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHT
LYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGE
FIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIK
LLNYDPYPAIKAPVAV
Ligand information
Ligand IDMR2
InChIInChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H
InChIKeyFLWABCQDXUKNQY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c2c1cccc3c1c(cc2)C(OC3=O)(c4ccc(O)cc4)c5ccc(O)cc5
CACTVS 3.341Oc1ccc(cc1)C2(OC(=O)c3cccc4c3c2ccc4[N+]([O-])=O)c5ccc(O)cc5
OpenEye OEToolkits 1.5.0c1cc2c(ccc3c2c(c1)C(=O)OC3(c4ccc(cc4)O)c5ccc(cc5)O)[N+](=O)[O-]
FormulaC24 H15 N O6
Name3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE;
MR20
ChEMBLCHEMBL303950
DrugBankDB08204
ZINCZINC000006567585
PDB chain1tsm 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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PDB1tsm Structure-based design of inhibitors specific for bacterial thymidylate synthase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		W82 E84 W85 L195
Binding residue
(residue number reindexed from 1)		W82 E84 W85 L195
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.00,Ki=1.0uM
Enzymatic activity
Catalytic site (original residue number in PDB) E60 W82 Y146 C198 R218 D221
Catalytic site (residue number reindexed from 1) E60 W82 Y146 C198 R218 D221
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1tsm, PDBe:1tsm, PDBj:1tsm
PDBsum1tsm
PubMed9931028
UniProtP00469|TYSY_LACCA Thymidylate synthase (Gene Name=thyA)

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