Structure of PDB 5x69 Chain E Binding Site BS02

Receptor Information
>5x69 Chain E (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPHGELQYLGQIQHILRCGVRKDGTLSVFGMQARYSLRDEFPLLTTKRVF
WKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGD
LGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMC
AWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASY
ALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLR
ILRKVEKIDDFKAEDFQIEGYNPHPT
Ligand information
Ligand ID7ZC
InChIInChI=1S/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3
InChIKeyGOERTRUXQHDLHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)Cc1c[nH]c2c1cc(cc2)OC
CACTVS 3.385COc1ccc2[nH]cc(CN(C)C)c2c1
FormulaC12 H16 N2 O
Name1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine
ChEMBLCHEMBL3769622
DrugBank
ZINCZINC000000057161
PDB chain5x69 Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5x69 Structural analyses of human thymidylate synthase reveal a site that may control conformational switching between active and inactive states
Resolution2.69 Å
Binding residue
(original residue number in PDB)		G143 N183 R185 D186
Binding residue
(residue number reindexed from 1)		G113 N153 R155 D156
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E87 W109 Y135 C195 R215 D218
Catalytic site (residue number reindexed from 1) E57 W79 Y105 C165 R185 D188
Enzyme Commision number 2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0000900 mRNA regulatory element binding translation repressor activity
GO:0003729 mRNA binding
GO:0004799 thymidylate synthase activity
GO:0005542 folic acid binding
GO:0008168 methyltransferase activity
GO:0016741 transferase activity, transferring one-carbon groups
GO:0042803 protein homodimerization activity
GO:1901363 heterocyclic compound binding
GO:1990825 sequence-specific mRNA binding
Biological Process
GO:0006206 pyrimidine nucleobase metabolic process
GO:0006231 dTMP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0006417 regulation of translation
GO:0007623 circadian rhythm
GO:0009165 nucleotide biosynthetic process
GO:0009410 response to xenobiotic stimulus
GO:0009636 response to toxic substance
GO:0014070 response to organic cyclic compound
GO:0017148 negative regulation of translation
GO:0019860 uracil metabolic process
GO:0032259 methylation
GO:0032570 response to progesterone
GO:0033189 response to vitamin A
GO:0034097 response to cytokine
GO:0035999 tetrahydrofolate interconversion
GO:0045471 response to ethanol
GO:0046653 tetrahydrofolate metabolic process
GO:0046683 response to organophosphorus
GO:0048589 developmental growth
GO:0051216 cartilage development
GO:0051384 response to glucocorticoid
GO:0051593 response to folic acid
GO:0060574 intestinal epithelial cell maturation
GO:0071897 DNA biosynthetic process
GO:0097421 liver regeneration
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005759 mitochondrial matrix
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:5x69, PDBe:5x69, PDBj:5x69
PDBsum5x69
PubMed28634233
UniProtP04818|TYSY_HUMAN Thymidylate synthase (Gene Name=TYMS)

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