Structure of PDB 2j0f Chain C Binding Site BS01

Receptor Information
>2j0f Chain C (length=446) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQLPELIRMKRDGGRLSEADIRGFVAAVVNGSAQGAQIGAMLMAIRLRGM
DLEETSVLTQALAQSGQQLEWPEAWRQQLVDKHSTGGVGDKVSLVLAPAL
AACGCKVPMISGRGLGHTGGTLDKLESIPGFNVIQSPEQMQVLLDQAGCC
IVGQSEQLVPADGILYAARDVTATVDSLPLITASILSKKLVEGLSALVVD
VKFGAGAVFPNQEQARELAKTLVGVGASLGLRVAAALTAMDKPLGRCVGH
ALEVEEALLCMDGAGPPDLRDLVTTLGGALLWLSGHAGTQAQGAARVAAA
LDDGSALGRFERMLAAQGVDPGLARALCSGSPAERRQLLPRAREQEELLA
PADGTVELVRALPLALVLHELGAGRSRAGEPLRLGVGAELLVDVGQRLRR
GTPWLRVHRDGPALSGPQSRALQEALVLSDRAPFAAPLPFAELVLP
Ligand information
Ligand IDTDR
InChIInChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKeyRWQNBRDOKXIBIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC1=CNC(=O)NC1=O
ACDLabs 10.04O=C1C(=CNC(=O)N1)C
FormulaC5 H6 N2 O2
NameTHYMINE
ChEMBLCHEMBL993
DrugBankDB03462
ZINCZINC000000157062
PDB chain2j0f Chain C Residue 1480 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2j0f Structural Basis for Non-Competitive Product Inhibition in Human Thymidine Phosphorylase: Implications for Drug Design.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		H116 T118 L148 Y199 R202 I214 S217 K221
Binding residue
(residue number reindexed from 1)		H83 T85 L115 Y166 R169 I181 S184 K188
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D114 K115 H116 S117 T154 D195 R202 S217 K221 K222
Catalytic site (residue number reindexed from 1) D81 K82 H83 S84 T121 D162 R169 S184 K188 K189
Enzyme Commision number 2.4.2.4: thymidine phosphorylase.
Gene Ontology
Molecular Function
GO:0004645 1,4-alpha-oligoglucan phosphorylase activity
GO:0005515 protein binding
GO:0008083 growth factor activity
GO:0009032 thymidine phosphorylase activity
GO:0016154 pyrimidine-nucleoside phosphorylase activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0000002 mitochondrial genome maintenance
GO:0001525 angiogenesis
GO:0006206 pyrimidine nucleobase metabolic process
GO:0006213 pyrimidine nucleoside metabolic process
GO:0006935 chemotaxis
GO:0007165 signal transduction
GO:0030154 cell differentiation
GO:0031641 regulation of myelination
GO:0046074 dTMP catabolic process
GO:0051969 regulation of transmission of nerve impulse
GO:1905333 regulation of gastric motility
Cellular Component
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:2j0f, PDBe:2j0f, PDBj:2j0f
PDBsum2j0f
PubMed16803458
UniProtP19971|TYPH_HUMAN Thymidine phosphorylase (Gene Name=TYMP)

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