Structure of PDB 4uoe Chain A Binding Site BS02

Receptor Information
>4uoe 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 ID4ZY
InChIInChI=1S/C7H10N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5,8-9H2
InChIKeyBFWYZZPDZZGSLJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.385		NCc1ccc(N)cc1
OpenEye OEToolkits 1.9.2c1cc(ccc1CN)N
FormulaC7 H10 N2
Name4-(aminomethyl)aniline
ChEMBLCHEMBL148476
DrugBank
ZINCZINC000000389785
PDB chain4uoe Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uoe Three-Dimensional Structures of Plasmodium Falciparum Spermidine Synthase with Bound Inhibitors Suggest New Strategies for Drug Design.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y102 D196 S197 D199 Y264
Binding residue
(residue number reindexed from 1)		Y62 D156 S157 D159 Y224
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:4uoe, PDBe:4uoe, PDBj:4uoe
PDBsum4uoe
PubMed25760598
UniProtQ8II73

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