Structure of PDB 4h0u Chain A Binding Site BS01

Receptor Information
>4h0u Chain A (length=260) Species: 196627 (Corynebacterium glutamicum ATCC 13032) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTVPTPYEDLLRKIAEEGSHKDTGTTSLFGQQIRFDLNEGFPLLTTKKVH
FHSVVGELLWFLQGDSNVKWLQDNNIRIWNEWADEDGELGPVYGVQWRSW
PTPDGRHIDQISGALETLRNNPDSRRNIVSAWNVSELENMALPPCHLLFQ
LYVADGKLSCQLYQRSADMFLGVPFNIASYALLTHMFAQQAGLEVGEFIW
TGGDCHIYDNHKEQVAEQLSREARPYPTLELNKAASMFEYSFDDITVSGY
DPHPLIRGKV
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 chain4h0u Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4h0u Crystal structure of thymidylate synthase from Corynebacterium glutamicum in complex with dUMP
Resolution2.75 Å
Binding residue
(original residue number in PDB)		C149 R169 S170 D172 N180 H210 Y212
Binding residue
(residue number reindexed from 1)		C145 R165 S166 D168 N176 H206 Y208
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E61 W83 Y97 C149 R169 D172 P178
Catalytic site (residue number reindexed from 1) E57 W79 Y93 C145 R165 D168 P174
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:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4h0u, PDBe:4h0u, PDBj:4h0u
PDBsum4h0u
PubMed
UniProtQ8NS38|TYSY_CORGL Thymidylate synthase (Gene Name=thyA)

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