Structure of PDB 2i7c Chain B Binding Site BS01

Receptor Information
>2i7c Chain B (length=280) 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
KEFADLKYYNYENHSAAFKLPAFLLKEIEN
Ligand information
Ligand IDAAT
InChIInChI=1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/t12-,14-,15-,18-/m1/s1
InChIKeySUUGLGYBZXSJAA-SCFUHWHPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCCCCC(\SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)=C/CN
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS/C(=C/CN)CCCCCN)N
CACTVS 3.341NCCCCCC(SC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)=CCN
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC(=CCN)CCCCCN)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSC(=CCN)CCCCCN)O)O)N
FormulaC18 H29 N7 O3 S
NameS-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE
ChEMBL
DrugBankDB02844
ZINC
PDB chain2i7c Chain B Residue 802 [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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PDB2i7c Crystal structure of Plasmodium falciparum spermidine synthase in complex with the substrate decarboxylated S-adenosylmethionine and the potent inhibitors 4MCHA and AdoDATO.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		Q54 G85 G86 D88 E108 I109 D139 A140 D157 S158 S159 D160 P164 A165 Y225
Binding residue
(residue number reindexed from 1)		Q53 G84 G85 D87 E107 I108 D138 A139 D156 S157 S158 D159 P163 A164 Y224
Annotation score2
Binding affinityMOAD: ic50=8.5uM
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:2i7c, PDBe:2i7c, PDBj:2i7c
PDBsum2i7c
PubMed17822713
UniProtQ8II73

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