Structure of PDB 4cxm Chain A Binding Site BS02

Receptor Information
>4cxm 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 IDSPD
InChIInChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
InChIKeyATHGHQPFGPMSJY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCNCCCN)CN
ACDLabs 10.04NCCCNCCCCN
CACTVS 3.341NCCCCNCCCN
FormulaC7 H19 N3
NameSPERMIDINE;
N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE;
PA(34)
ChEMBLCHEMBL19612
DrugBankDB03566
ZINCZINC000001532612
PDB chain4cxm Chain A Residue 640 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cxm Three-Dimensional Structures of Plasmodium Falciparum Spermidine Synthase with Bound Inhibitors Suggest New Strategies for Drug Design.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Q93 H103 D127 D196 S197 D199 Y264
Binding residue
(residue number reindexed from 1)		Q53 H63 D87 D156 S157 D159 Y224
Annotation score5
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:4cxm, PDBe:4cxm, PDBj:4cxm
PDBsum4cxm
PubMed25760598
UniProtQ8II73

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