Structure of PDB 6f6z Chain A Binding Site BS02

Receptor Information
>6f6z Chain A (length=287) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RHGELQYLRQVEHILRCGFKKEDRTGTGTLSVFGMQARYSLRDEFPLLTT
KRVFWKGVLEELLWFIKGSTNAKELSSKGVRIWDANGSRDFLDSLGFSAR
QEGDLGPVYGFQWRHFGAEYKDMDSDYSGQGVDQLQKVIDTIKTNPDDRR
IIMCAWNPKDLPLMALPPCHALCQFYVVNGELSCQLYQRSGDMGLGVPFN
IASYALLTYMIAHITGLQPGDFVHTLGDAHIYLNHIEPLKIQLQREPRPF
PKLKILRKVETIDDFKVEDFQIEGYNPHPTIKMEMAV
Ligand information
Ligand IDTGQ
InChIInChI=1S/C20H25N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,11,13,23H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,22,25,26,31)/t11-,13+/m1/s1
InChIKeyZHKQAQKGVKBJPP-YPMHNXCESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C[CH]1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.385CN(C[C@H]1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CN(C[C@H]1CNC2=C(N1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.6CN(CC1CNC2=C(N1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
FormulaC20 H25 N7 O6
Name(2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
ChEMBL
DrugBank
ZINCZINC000013508844
PDB chain6f6z Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6f6z Molecular Mechanism of Thymidylate Synthase Inhibition by N4-Hydroxy-dCMP in View of Spectrophotometric and Crystallographic Studies
Resolution2.127 Å
Binding residue
(original residue number in PDB)		F74 I102 W103 D212 L215 G216 F219 M305 A306
Binding residue
(residue number reindexed from 1)		F54 I82 W83 D192 L195 G196 F199 M285 A286
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E81 W103 Y129 C189 R209 D212
Catalytic site (residue number reindexed from 1) E61 W83 Y109 C169 R189 D192
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:0097421 liver regeneration
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6f6z, PDBe:6f6z, PDBj:6f6z
PDBsum6f6z
PubMed33946210
UniProtP07607|TYSY_MOUSE Thymidylate synthase (Gene Name=Tyms)

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