Structure of PDB 7dp5 Chain A Binding Site BS01

Receptor Information
>7dp5 Chain A (length=287) Species: 6279 (Brugia malayi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNEDESKYLDQVRYILKNGERIDDRTGAGTISVFGMHSVYSLRNGVVPVL
TTKRVYWKGVVEELLWFIRGDTNAKHLSEKGVRIWDANGSRQFLDQCGFS
DRSEGDLGPIYGFQWRHCGAEYRGMDTDYTNQGIDQLSEIIDLIKNEPHS
RRIILSAWNVKDLKLMALPPCHTLAQFAVRNGELSCQLYQRSGDMGLGVP
FNLASYGLLTHMIAHVCGLKTGHLCHVLGDAHVYMNHVDALQEQLKRQPR
QFPTVRFIGNIKTIDDFTYESIVLENYQPMPAIKMAM
Ligand information
Ligand IDUMP
InChIInChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyJSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
FormulaC9 H13 N2 O8 P
Name2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
DUMP
ChEMBLCHEMBL211312
DrugBankDB03800
ZINCZINC000004228260
PDB chain7dp5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dp5 Crystallographic investigation and inhibition of Brugia malayi thymidylate synthase by a folate analog
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R42 C188 R208 S209 D211 G215 N219 H249 Y251
Binding residue
(residue number reindexed from 1)		R25 C171 R191 S192 D194 G198 N202 H232 Y234
Annotation score3
Enzymatic activity
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:0005739 mitochondrion
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:7dp5, PDBe:7dp5, PDBj:7dp5
PDBsum7dp5
PubMed
UniProtA0A4E9EZW9

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