Structure of PDB 2f2t Chain A Binding Site BS02

Receptor Information
>2f2t Chain A (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 ID5IQ
InChIInChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2
InChIKeyDTVYNUOOZIKEEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)N
CACTVS 3.341Nc1cccc2cnccc12
ACDLabs 10.04n2ccc1c(cccc1N)c2
FormulaC9 H8 N2
NameISOQUINOLIN-5-AMINE;
5-AMINOISOQUINOLINE
ChEMBLCHEMBL216973
DrugBankDB04605
ZINCZINC000000154819
PDB chain2f2t Chain B Residue 563 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2f2t Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		V19 E50 I57 N61
Binding residue
(residue number reindexed from 1)		V17 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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Cellular Component
External links
PDB RCSB:2f2t, PDBe:2f2t, PDBj:2f2t
PDBsum2f2t
PubMed17004709
UniProtQ57VC7

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