Structure of PDB 2wk6 Chain B Binding Site BS02

Receptor Information
>2wk6 Chain B (length=446) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLPELIRMKRDGGRLSEADIRGFVAAVVNGSAQGAQIGAMLMAIRLRGMD
LEETSVLTQALAQSGQQLEWPEAWRQQLVDKHSTGGVGDKVSLVLAPALA
ACGCKVPMISGRGLGHTGGTLDKLESIPGFNVIQSPEQMQVLLDQAGCCI
VGQSEQLVPADGILYAARDVTATVDSLPLITASILSKKLVEGLSALVVDV
KFGGAAVFPNQEQARELAKTLVGVGASLGLRVAAALTAMDKPLGRCVGHA
LEVEEALLCMDGAGPPDLRDLVTTLGGALLWLSGHAGTQAQGAARVAAAL
DDGSALGRFERMLAAQGVDPGLARALCSGSPAERRQLLPRAREQEELLAP
ADGTVELVRALPLALVLHELGAGRSRAGEPLRLGVGAELLVDVGQRLRRG
TPWLRVHRDGPALSGPQSRALQEALVLSDRAPFAAPSPFAELVLPP
Ligand information
Ligand IDIUR
InChIInChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
InChIKeyKSNXJLQDQOIRIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1)I
ACDLabs 10.04
CACTVS 3.341		IC1=CNC(=O)NC1=O
FormulaC4 H3 I N2 O2
Name5-IODOURACIL
ChEMBLCHEMBL1173
DrugBankDB03554
ZINCZINC000001092752
PDB chain2wk6 Chain B Residue 1482 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wk6 Structures of Native Human Thymidine Phosphorylase and in Complex with 5-Iodouracil.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H116 T118 L148 Y199 R202 I214 S217 I218 K221
Binding residue
(residue number reindexed from 1)		H82 T84 L114 Y165 R168 I180 S183 I184 K187
Annotation score2
Binding affinityMOAD: Ki=0.48mM
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) D80 K81 H82 S83 T120 D161 R168 S183 K187 K188
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:2wk6, PDBe:2wk6, PDBj:2wk6
PDBsum2wk6
PubMed19555658
UniProtP19971|TYPH_HUMAN Thymidine phosphorylase (Gene Name=TYMP)

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