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Structure of PDB 2pt9 Chain B Binding Site BS02

Receptor Information >2pt9 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 ID 2MH InChI InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7+ InChIKey KSMVBYPXNKCPAJ-KNVOCYPGSA-N SMILES Software SMILES CACTVS 3.341 C[C@@H]1CC[C@H](N)CC1 CACTVS 3.341 C[CH]1CC[CH](N)CC1 ACDLabs 10.04 NC1CCC(C)CC1 OpenEye OEToolkits 1.5.0 CC1CCC(CC1)N Formula C7 H15 N Name cis-4-methylcyclohexanamine ChEMBL DrugBank ZINC ZINC000100004326 PDB chain 2pt9 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 2pt9 Crystal structure of Plasmodium falciparum spermidine synthase in complex with the substrate decarboxylated S-adenosylmethionine and the potent inhibitors 4MCHA and AdoDATO. Resolution 2.2 Å Binding residue (original residue number in PDB) Q93 Y102 S197 D199 Y264 I269 Binding residue (residue number reindexed from 1) Q53 Y62 S157 D159 Y224 I229 Annotation score 1 Binding affinity MOAD: ic50=35uM

Enzymatic activity Enzyme Commision number 2.5.1.16: spermidine synthase.

Gene Ontology Molecular Function GO:0003824 catalytic activity GO:0004766 spermidine synthase activity GO:0016740 transferase activity

	Biological Process
GO:0006596	polyamine biosynthetic process
GO:0008295	spermidine biosynthetic process

	Cellular Component
GO:0005829	cytosol

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