Structure of PDB 1njj Chain D Binding Site BS01

Receptor Information
>1njj Chain D (length=354) Species: 31285 (Trypanosoma brucei gambiense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTRDALCKKISGDPFFVADLGDIVRKHETWKKCLPRVTPFYAVKCNDDWR
VLGTLAALGTGFDCASNTEIQRVRGIGVPPEKIIYANPCKQISHIRYARD
SGVDVMTFDCVDELEKVAKTHPKAKMVLRISTVKFGAKVEDCRFILEQAK
KLNIDVTGVSFHVGSGSTDASTFAQAISDSRFVFDMGTELGFNMHILDIG
GGFPGTRDAPLKFEEIAGVINNALEKHFPPDLKLTIVAEPGRYYVASAFT
LAVNVIAKKVTSNAQSFMYYVNDGVYGSFNCILYDHAVVRPLPQREPIPN
EKLYPSSVWGPTCDGLDQIVERYYLPEMQVGEWLLFEDMGAYTVFQSPTI
YYVV
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 chain1njj Chain C Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1njj X-ray Structure Determination of Trypanosoma brucei Ornithine Decarboxylase Bound to D-Ornithine and to G418: INSIGHTS INTO SUBSTRATE BINDING AND ODC CONFORMATIONAL FLEXIBILITY.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		C360 D361
Binding residue
(residue number reindexed from 1)		C313 D314
Annotation score1
Binding affinityMOAD: Kd=0.27mM
Enzymatic activity
Catalytic site (original residue number in PDB) K69 H197 E274
Catalytic site (residue number reindexed from 1) K44 H162 E239
Enzyme Commision number 4.1.1.17: ornithine decarboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004586 ornithine decarboxylase activity
GO:0016829 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:1njj, PDBe:1njj, PDBj:1njj
PDBsum1njj
PubMed12672797
UniProtQ9TZZ6

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