Structure of PDB 4p5a Chain B Binding Site BS03

Receptor Information
>4p5a Chain B (length=227) Species: 249586 (Streptomyces asoensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRIELRSDITVELVDSSASDLAVVKAARVSTYDGGSTRGLIRYLMRSRHG
SPFEHNSMTFLVRAPIFTVRHLMRHRTWSFNEESARYREVGAAFYVPDAT
RLLRQEGKPGDYRYVGGSTDDHQQVVRSATRAYEVAFEEYQRLLDSGIAR
EIARLVLPVSTYSVLYATCNARALMHFLSLRTHRPDAAYVSHPQREIEMV
AEQMETAWAKLMPVTHEAFTAFGRVSP
Ligand information
Ligand ID5BU
InChIInChI=1S/C9H12BrN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
InChIKeyIDPVUMJNEZFMNU-UAKXSSHOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)Br
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)Br
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
ACDLabs 10.04BrC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
FormulaC9 H12 Br N2 O9 P
Name5-BROMO-URIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL214830
DrugBank
ZINCZINC000013518134
PDB chain4p5a Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p5a Crystal structure of a UMP/dUMP methylase PolB from Streptomyces cacaoi with 5-Br UMP
Resolution1.76 Å
Binding residue
(original residue number in PDB)		E94 S96 A97 R98 R166
Binding residue
(residue number reindexed from 1)		E82 S84 A85 R86 R154
Annotation score2
Enzymatic activity
Enzyme Commision number 2.1.1.148: thymidylate synthase (FAD).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050797 thymidylate synthase (FAD) activity
GO:0070402 NADPH binding
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4p5a, PDBe:4p5a, PDBj:4p5a
PDBsum4p5a
PubMed
UniProtC1IC19

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