Structure of PDB 1b02 Chain A Binding Site BS01

Receptor Information
>1b02 Chain A (length=279) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTQFDKQYNSIIKDIINNGISDEEFDVRTKWDSDGTPAHTLSVISKQMRF
DNSEVPILTTKKVAWKTAIKELLWIWQLKSNDVNDLNMMGVHIWDQWKQE
DGTIGHAYGFQLGKKNRSLNGEKVDQVDYLLHQLKNNPSSRRHITMLWNP
DELDAMALTPCVYETQWYVKHGKLHLEVRARSNDMALGNPFNVFQYNVLQ
RMIAQVTGYELGEYIFNIGDCHVYTRHIDNLKIQMEREQFEAPELWINPE
VKDFYDFTIDDFKLINYKHGDKLLFEVAV
Ligand information
Ligand IDUFP
InChIInChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
InChIKeyHFEKDTCAMMOLQP-RRKCRQDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O
ACDLabs 10.04FC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O
FormulaC9 H12 F N2 O8 P
Name5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL886
DrugBankDB03761
ZINCZINC000003875881
PDB chain1b02 Chain A Residue 280 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b02 Crystal structure of thymidylate synthase A from Bacillus subtilis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R28 C161 R181 S182 N183 D184 N192 H222 Y224
Binding residue
(residue number reindexed from 1)		R28 C161 R181 S182 N183 D184 N192 H222 Y224
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E71 W94 Y108 C161 R181 D184 F191
Catalytic site (residue number reindexed from 1) E71 W94 Y108 C161 R181 D184 F191
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:1b02, PDBe:1b02, PDBj:1b02
PDBsum1b02
PubMed10091656
UniProtP0CI79|TYSY1_BACSU Thymidylate synthase 1 (Gene Name=thyA1)

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