Structure of PDB 6hy1 Chain C Binding Site BS01

Receptor Information

>6hy1 Chain C (length=281) Species: 36329 (Plasmodium falciparum 3D7)

KKWFSEFSIMWPGQAFSLKIKKILYETKSKYQNVLVFESTTYGKVLVLDG
VIQLTEKDEFAYHEMMTHVPMTVSKEPKNVLVVGGGDGGIIRELCKYKSV
ENIDICEIDETVIEVSKIYFKNISCGYEDKRVNVFIEDASKFLENVTNTY
DVIIVDSSDPIGPAETLFNQNFYEKIYNALKPNGYCVAQCESLWIHVGTI
KNMIGYAKKLFKKVEYANISIPTYPCGCIGILCCSKTDTGLTKPNKKLES
KEFADLKYYNYENHSAAFKLPAFLLKEIENI

Ligand information

• Ligand ID: JFQ
• InChI: InChI=1S/C9H21N3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h8-9,12H,1-7,10-11H2/t8-,9-
• InChIKey: QIMPCSMJRMPRJC-KYZUINATSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C1CC(CCC1N)NCCCN
  CACTVS 3.370: NCCCN[C@@H]1CC[C@@H](N)CC1
  CACTVS 3.370: NCCCN[CH]1CC[CH](N)CC1
  ACDLabs 12.01: N(CCCN)C1CCC(N)CC1
• Formula: C9 H21 N3
• Name: trans-N-(3-aminopropyl)cyclohexane-1,4-diamine
• PDB chain: 6hy1 Chain C Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hy1 Plasmodium falciparum spermidine synthase in complex with 5'-methylthioadenosine and N,N'-Bis(3-aminopropyl)-1,4-cyclohexanediamine after catalysis in crystal
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): V91 Q93 Y102 H103 D127 D196 S197 D199 Q229 Y264 I269
• Binding residue (residue number reindexed from 1): V51 Q53 Y62 H63 D87 D156 S157 D159 Q189 Y224 I229
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.5.1.16: spermidine synthase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

External links

• PDB: RCSB:6hy1, PDBe:6hy1, PDBj:6hy1
• PDBsum: 6hy1
• UniProt: Q8II73