Structure of PDB 1uou Chain A Binding Site BS01

Receptor Information
>1uou Chain A (length=438) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKQLPELIRMKRDGGRLSEADIRGFVAAVVNGSAQGAQIGAMLMAIRLRG
MDLEETSVLTQALAQSGQQLEWPEAWRQQLVDKHSTGGVGDKVSLVLAPA
LAACGCKVPMISGRGLGHTGGTLDKLESIPGFNVIQSPEQMQVLLDQAGC
CIVGQSEQLVPADGILYAARDVTATVDSLPLITASILSKKLVEGLSALVV
DVKFGAVFPNQEQARELAKTLVGVGASLGLRVAAALTAMDKPLGRCVGHA
LEVEEALLCMDGAGPPDLRDLVTTLGGALLWLSGHAGTQAQGAARVAAAL
DDGSALGRFERMLAAQGVDPGLARALCSGSPAERRQLLPRAREQEELLAP
ADGTVELVRALPLALVLHELGALRLGVGAELLVDVGQRLRRGTPWLRVHR
DGPALSGPQSRALQEALVLSDRAPFAAPLPFAELVLPP
Ligand information
Ligand IDCMU
InChIInChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)/b11-6-
InChIKeyQQHMKNYGKVVGCZ-WDZFZDKYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C\1/CCCN1CC2=C(C(=O)NC(=O)N2)Cl
ACDLabs 10.04ClC1=C(NC(=O)NC1=O)CN2C(=[N@H])CCC2
OpenEye OEToolkits 1.5.0[H]N=C1CCCN1CC2=C(C(=O)NC(=O)N2)Cl
CACTVS 3.341ClC1=C(CN2CCCC2=N)NC(=O)NC1=O
FormulaC9 H11 Cl N4 O2
Name5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL;
5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE-2,4(1H,3H)-DIONE
ChEMBL
DrugBank
ZINC
PDB chain1uou Chain A Residue 1481 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1uou Crystal Structure of Human Thymidine Phosphorylase in Complex with a Small Molecule Inhibitor
Resolution2.11 Å
Binding residue
(original residue number in PDB)		H116 S117 T118 L148 Y199 R202 I214 S217 K221
Binding residue
(residue number reindexed from 1)		H84 S85 T86 L116 Y167 R170 I182 S185 K189
Annotation score1
Binding affinityMOAD: Ki=20nM
PDBbind-CN: -logKd/Ki=7.70,Ki=20nM
BindingDB: IC50=35nM,Ki=20nM
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) D82 K83 H84 S85 T122 D163 R170 S185 K189 K190
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:1uou, PDBe:1uou, PDBj:1uou
PDBsum1uou
PubMed14725767
UniProtP19971|TYPH_HUMAN Thymidine phosphorylase (Gene Name=TYMP)

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