Structure of PDB 6i1n Chain B Binding Site BS01

Receptor Information
>6i1n Chain B (length=271) 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
DVIIVDSSDNQNFYEKIYNALKPNGYCVAQCESLWIHVGTIKNMIGYAKK
LFKKVEYANISIPTYPCGCIGILCCSKTDTGLTKPNKKLESKEFADLKYY
NYENHSAAFKLPAFLLKEIEN
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 chain6i1n Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6i1n Plasmodium falciparum spermidine synthase in complex with N-(3-aminopropyl)-trans-cyclohexane-1,4-diamine
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Q93 G124 E147 I148 D178 A179
Binding residue
(residue number reindexed from 1)		Q53 G84 E107 I108 D138 A139
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.16: spermidine synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004766 spermidine synthase activity
GO:0016740 transferase activity
Biological Process
GO:0006596 polyamine biosynthetic process
GO:0008295 spermidine biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6i1n, PDBe:6i1n, PDBj:6i1n
PDBsum6i1n
PubMed
UniProtQ8II73

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