Structure of PDB 2f62 Chain B Binding Site BS01

Receptor Information
>2f62 Chain B (length=158) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHHMRKIYIAGPAVFNPDMGASYYNKVRELLKKENVMPLIPTDNEAT
EALDIRQKNIQMIKDCDAVIADLSPFRGHEPDCGTAFEVGCAAALNKMVL
TFTSDRRNMREKYGSGVDKDNLRVEGFGLPFNLMLYDGVEVFDSFESAFK
YFLANFPS
Ligand information
Ligand ID12M
InChIInChI=1S/C9H12O/c1-2-8-5-3-4-6-9(8)7-10/h3-6,10H,2,7H2,1H3
InChIKeySBUIQTMDIOLKAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCc1ccccc1CO
ACDLabs 10.04OCc1ccccc1CC
FormulaC9 H12 O
Name(2-ETHYLPHENYL)METHANOL
ChEMBLCHEMBL386156
DrugBank
ZINCZINC000002506781
PDB chain2f62 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2f62 Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V19 P46 E50 I57 N61
Binding residue
(residue number reindexed from 1)		V17 P44 E48 I55 N59
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.6: nucleoside deoxyribosyltransferase.
Gene Ontology
Molecular Function
GO:0070694 deoxyribonucleoside 5'-monophosphate N-glycosidase activity
Biological Process
GO:0009159 deoxyribonucleoside monophosphate catabolic process
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2f62, PDBe:2f62, PDBj:2f62
PDBsum2f62
PubMed17004709
UniProtQ57VC7

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