Structure of PDB 2tod Chain C Binding Site BS01

Receptor Information
>2tod Chain C (length=353) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDPFFVADLGDIVRKHETWKKCLPRVTPFYAVACNDDWRVLGTLAALGTG
FDCASNTEIQRVRGIGVPPEKIIYANPCKQISHIRYARDSGVDVMTFDCV
DELEKVAKTHPKAKMVLRISTLSVKFGAKVEDCRFILEQAKKLNIDVTGV
SFHVGSGSTDASTFAQAISDSRFVFDMGTELGFNMHILDIGGGFPGTRDA
PLKFEEIAGVINNALEKHFPPDLKLTIVAEPGRYYVASAFTLAVNVIAKK
VTPAQSFMYYVNDGVYGSFNCILYDHAVVRPLPQREPIPNEKLYPSSVWG
PTCDGLDQIVERYYLPEMQVGEWLLFEDMGAYTVVGTSSFNGFQSPTIYY
VVS
Ligand information
Ligand IDDMO
InChIInChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1
InChIKeyVLCYCQAOQCDTCN-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)C(N)(C(=O)O)CCCN
CACTVS 3.341NCCC[C](N)(C(F)F)C(O)=O
CACTVS 3.341NCCC[C@@](N)(C(F)F)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(C(F)F)(C(=O)O)N)CN
FormulaC6 H12 F2 N2 O2
NameALPHA-DIFLUOROMETHYLORNITHINE
ChEMBLCHEMBL222838
DrugBankDB03856
ZINCZINC000052971887
PDB chain2tod Chain C Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2tod X-ray structure of ornithine decarboxylase from Trypanosoma brucei: the native structure and the structure in complex with alpha-difluoromethylornithine.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C360 D361 F397
Binding residue
(residue number reindexed from 1)		C303 D304 F340
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A69 H197 E274
Catalytic site (residue number reindexed from 1) A33 H153 E230
Enzyme Commision number 4.1.1.17: ornithine decarboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004586 ornithine decarboxylase activity
GO:0016831 carboxy-lyase activity
Biological Process
GO:0006596 polyamine biosynthetic process
GO:0033387 putrescine biosynthetic process from ornithine
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2tod, PDBe:2tod, PDBj:2tod
PDBsum2tod
PubMed10563800
UniProtP07805|DCOR_TRYBB Ornithine decarboxylase

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