Structure of PDB 1szr Chain A Binding Site BS02

Receptor Information
>1szr Chain A (length=345) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDPFFVADLGDIVRKHETWKKCLPRVTPFYAVKCNDDWRVLGTLAALGTG
FDCASNTEIQRVRGIGVPPEKIIYANPCKQISHIRYARDSGVDVMTFDCV
DELEKVAKTHPKAKMVLRISTGAKVEDCRFILEQAKKLNIDVTGVSFHVG
SGSTDASTFAQAISDSRFVFDMGTELGFNMHILDIGGGFPGTRDAPLKFE
EIAGVINNALEKHFPPDLKLTIVAEPGRYYVASAFTLAVNVIAKAVTQSF
MYYVNDGVYGSFNCILYDHAVVRPLPQREPIPNEKLYPSSVWGPTCDGLD
QIVERYYLPEMQVGEWLLFEDMGAYTVVGTSSFNGFQSPTIYYVV
Ligand information
Ligand IDORX
InChIInChI=1S/C13H22N3O7P/c1-8-12(17)10(6-16-11(13(18)19)3-2-4-14)9(5-15-8)7-23-24(20,21)22/h5,11,16-17H,2-4,6-7,14H2,1H3,(H,18,19)(H2,20,21,22)/t11-/m1/s1
InChIKeyOIRLUPUXIUAWOH-LLVKDONJSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCN
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CCCN)C(O)=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCCN)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CCCN)C(=O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCN)C(=O)O)O
FormulaC13 H22 N3 O7 P
NameN~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-D-ORNITHINE
ChEMBL
DrugBank
ZINCZINC000002047626
PDB chain1szr Chain B Residue 571 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1szr Multiple active site conformations revealed by distant site mutation in ornithine decarboxylase
Resolution2.15 Å
Binding residue
(original residue number in PDB)		C360 D361
Binding residue
(residue number reindexed from 1)		C296 D297
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K69 H197 E274
Catalytic site (residue number reindexed from 1) K33 H148 E225
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1szr, PDBe:1szr, PDBj:1szr
PDBsum1szr
PubMed15476392
UniProtP07805|DCOR_TRYBB Ornithine decarboxylase

[Back to BioLiP]