Structure of PDB 1szr Chain B Binding Site BS01

Receptor Information
>1szr Chain B (length=354) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDPFFVADLGDIVRKHETWKKCLPRVTPFYAVKCNDDWRVLGTLAALGTG
FDCASNTEIQRVRGIGVPPEKIIYANPCKQISHIRYARDSGVDVMTFDCV
DELEKVAKTHPKAKMVLRISTKFGAKVEDCRFILEQAKKLNIDVTGVSFH
VGSGSTDASTFAQAISDSRFVFDMGTELGFNMHILDIGGGFPGTRDAPLK
FEEIAGVINNALEKHFPPDLKLTIVAEPGRYYVASAFTLAVNVIAKAVTQ
SFMYYVNDGVYGSFNCILYDHAVVRPLPQREPKLYPSSVWGPTCDGLDQI
VERYYLPEMQVGEWLLFEDMGAYTVVGTSSFNGFQSPTIYYVVSGLPDHV
VREL
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
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PDB1szr Multiple active site conformations revealed by distant site mutation in ornithine decarboxylase
Resolution2.15 Å
Binding residue
(original residue number in PDB)		K69 H197 G237 E274 G276 R277 D332 Y389
Binding residue
(residue number reindexed from 1)		K33 H150 G190 E227 G229 R230 D270 Y323
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K69 H197 E274
Catalytic site (residue number reindexed from 1) K33 H150 E227
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:1szr, PDBe:1szr, PDBj:1szr
PDBsum1szr
PubMed15476392
UniProtP07805|DCOR_TRYBB Ornithine decarboxylase

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