Structure of PDB 4bp3 Chain A Binding Site BS01

Receptor Information
>4bp3 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 ID4MN
InChIInChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
InChIKeyRZXMPPFPUUCRFN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)N
ACDLabs 12.01Nc1ccc(cc1)C
CACTVS 3.385Cc1ccc(N)cc1
FormulaC7 H9 N
Name4-METHYLANILINE
ChEMBLCHEMBL58521
DrugBank
ZINCZINC000004774057
PDB chain4bp3 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bp3 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)		V91 Y102 S197 D199 Q229 Y264 I269
Binding residue
(residue number reindexed from 1)		V51 Y62 S157 D159 Q189 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:4bp3, PDBe:4bp3, PDBj:4bp3
PDBsum4bp3
PubMed25760598
UniProtQ8II73

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