Structure of PDB 4h0u Chain B Binding Site BS01

Receptor Information
>4h0u Chain B (length=258) Species: 196627 (Corynebacterium glutamicum ATCC 13032) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTVPTPYEDLLRKIAEEGSHKDGTGTTSLFGQQIRFDLNEGFPLLTTKKV
HFHSVVGELLWFLQGDSNVKWLQDNNIRIWNEWADEDGELGPVYGVQWRS
WPTPDGRHIDQISGALETLRNNPDSRRNIVSAWNVSELENMALPPCHLLF
QLYVADGKLSCQLYQRSADMFLGVPFNIASYALLTHMFAQQAGLEVGEFI
WTGGDCHIYDNHKEQVAEQLSREARPYPTLELNKAASMFEYSFDDITVSG
YDPHPLIR
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)		R129 R130
Binding residue
(residue number reindexed from 1)		R126 R127
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) E58 W80 Y94 C146 R166 D169 P175
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

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Molecular Function
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Biological Process
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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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