Structure of PDB 6j61 Chain D Binding Site BS05

Receptor Information
>6j61 Chain D (length=242) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTIPVLDKGFVRLVDQMGDDRAIVQAARVSYGEGTKTVREDAALIDYLMR
HRHTSPFEMVVFKFHVKAPIFVARQWFRHRTASVNEISGRYSILKEEFYE
PEAFRKQLLRKVQQEAYGAYRALLEKGVAREMARMVLPLNLYTEFYWKQD
LHNLFHFLKLRLAPEAQWEIRQYARAIAEIVKERVPLAWAAFEEHLLEGA
FLSRTELRALRGLLTPEVYEKALSSLGLGGSRLKEALEKVFG
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain6j61 Chain D Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6j61 Crystal structure of the flavin-dependent thymidylate synthase Thy1 from Thermus thermophilus with an extra C-terminal domain.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S92 G93 R94 R157
Binding residue
(residue number reindexed from 1)		S88 G89 R90 R134
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.148: thymidylate synthase (FAD).
Gene Ontology
Molecular Function
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:6j61, PDBe:6j61, PDBj:6j61
PDBsum6j61
PubMed31204692
UniProtQ5SJB8|THYX_THET8 Flavin-dependent thymidylate synthase (Gene Name=thyX)

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