Structure of PDB 3bz0 Chain A Binding Site BS02

Receptor Information
>3bz0 Chain A (length=306) Species: 1582 (Lacticaseibacillus casei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTK
KVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYDMTD
FGHRSQKFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTS
KGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYV
NDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFG
DAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDP
YPAIKA
Ligand information
Ligand IDC00
InChIInChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3
InChIKeyROMNEYAQUBNRLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2c1cccc(c1C(=O)N2c4cc(c3ccccc3)ccc4O)C
CACTVS 3.341Cc1cccc2C(=O)N(C(=O)c12)c3cc(ccc3O)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1cccc2c1C(=O)N(C2=O)c3cc(ccc3O)c4ccccc4
FormulaC21 H15 N O3
Name2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
ChEMBLCHEMBL1231545
DrugBankDB07507
ZINCZINC000039047310
PDB chain3bz0 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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PDB3bz0 Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
Resolution2.7 Å
Binding residue
(original residue number in PDB)		W82 W85 F228
Binding residue
(residue number reindexed from 1)		W82 W85 F222
Annotation score1
Binding affinityBindingDB: Ki=3000nM
Enzymatic activity
Catalytic site (original residue number in PDB) E60 W82 Y146 C198 R218 D221
Catalytic site (residue number reindexed from 1) E60 W82 Y140 C192 R212 D215
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:3bz0, PDBe:3bz0, PDBj:3bz0
PDBsum3bz0
PubMed21696158
UniProtP00469|TYSY_LACCA Thymidylate synthase (Gene Name=thyA)

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