Structure of PDB 4p5b Chain D Binding Site BS04

Receptor Information
>4p5b Chain D (length=235) Species: 249586 (Streptomyces asoensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIELRSDITVELVDSSASDLAVVKAARVSTAGEDANDELYDGGSTRGLIR
YLMRSRHGSPFEHNSMTFLVRAPIFTVRHLMRHRTWSFNEESARYREVGA
AFYVPDATRLLRQEGKPGDYRYVGGSTDDHQQVVRSATRAYEVAFEEYQR
LLDSGIAREIARLVLPVSTYSVLYATCNARALMHFLSLRTHRPDAAYVSH
PQREIEMVAEQMETAWAKLMPVTHEAFTAFGRVSP
Ligand information
Ligand IDBRU
InChIInChI=1S/C9H12BrN2O8P/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
InChIKeyLHLHVDBXXZVYJT-RRKCRQDMSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04BrC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O
FormulaC9 H12 Br N2 O8 P
Name5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL1160593
DrugBankDB01903
ZINCZINC000006090961
PDB chain4p5b Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p5b Crystal structure of a UMP/dUMP methylase PolB form Streptomyces cacaoi bound with 5-Br dUMP
Resolution2.274 Å
Binding residue
(original residue number in PDB)		E94 S96 A97 R98 Y99 R166
Binding residue
(residue number reindexed from 1)		E90 S92 A93 R94 Y95 R162
Annotation score3
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:4p5b, PDBe:4p5b, PDBj:4p5b
PDBsum4p5b
PubMed
UniProtC1IC19

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