Structure of PDB 1juj Chain D Binding Site BS02

Receptor Information

>1juj Chain D (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HGELQYLGQIQHILRCGVEKDDRTGTGTLSVFGMQARYSLRDEFPLLTTK
RVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTRE
EGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRI
IMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNI
ASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFP
KLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV

Ligand information

Ligand ID

UMP

InChI

InChI=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

InChIKey

JSRLJPSBLDHEIO-SHYZEUOFSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.370	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CACTVS 3.370	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6	C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O

Formula

C9 H13 N2 O8 P

Name

2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
DUMP

PDB chain

1juj Chain D Residue 314 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1juj Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases.
Resolution	3.0 Å
Binding residue (original residue number in PDB)	R50 C195 H196 R215 S216 D218 N226 H256
Binding residue (residue number reindexed from 1)	R23 C168 H169 R188 S189 D191 N199 H229
Annotation score	3

Enzymatic activity

Catalytic site (original residue number in PDB)	E87 W109 Y135 C195 R215 D218
Catalytic site (residue number reindexed from 1)	E60 W82 Y108 C168 R188 D191
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:1juj, PDBe:1juj, PDBj:1juj
PDBsum	1juj
PubMed	11697906
UniProt	P04818\|TYSY_HUMAN Thymidylate synthase (Gene Name=TYMS)

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