Structure of PDB 3rie Chain A Binding Site BS02

Receptor Information
>3rie Chain A (length=281) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKWFSEFSIMWPGQAFSLKIKKILYETKSKYQNVLVFESTTYGKVLVLDG
VIQLTEKDEFAYHEMMTHVPMTVSKEPKNVLVVGGGDGGIIRELCKYKSV
ENIDICEIDETVIEVSKIYFKNISCGYEDKRVNVFIEDASKFLENVTNTY
DVIIVDSSDPIGPAETLFNQNFYEKIYNALKPNGYCVAQCESLWIHVGTI
KNMIGYAKKLFKKVEYANISIPTYPCGCIGILCCSKTDTGLTKPNKKLES
KEFADLKYYNYENHSAAFKLPAFLLKEIENI
Ligand information
Ligand IDJFQ
InChIInChI=1S/C9H21N3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h8-9,12H,1-7,10-11H2/t8-,9-
InChIKeyQIMPCSMJRMPRJC-KYZUINATSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1CC(CCC1N)NCCCN
CACTVS 3.370NCCCN[C@@H]1CC[C@@H](N)CC1
CACTVS 3.370NCCCN[CH]1CC[CH](N)CC1
ACDLabs 12.01N(CCCN)C1CCC(N)CC1
FormulaC9 H21 N3
Nametrans-N-(3-aminopropyl)cyclohexane-1,4-diamine
ChEMBL
DrugBank
ZINC
PDB chain3rie Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3rie A novel inhibitor of Plasmodium falciparum spermidine synthase: a twist in the tail.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V91 Q93 Y102 H103 D127 D196 S197 D199 Y264 I269
Binding residue
(residue number reindexed from 1)		V51 Q53 Y62 H63 D87 D156 S157 D159 Y224 I229
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.16: spermidine synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity

View graph for
Molecular Function
External links
PDB RCSB:3rie, PDBe:3rie, PDBj:3rie
PDBsum3rie
PubMed25651815
UniProtQ8II73

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