Structure of PDB 1i79 Chain B Binding Site BS01

Receptor Information

>1i79 Chain B (length=61) Species: 9606 (Homo sapiens)

AHFFEGTEKLLEVWFSRQQPQGSGDLRTIPRSEWDILLKDVQCSIISVTK
TDKQEAYVLSE

Ligand information

• Ligand ID: MHZ
• InChI: InChI=1S/C14H24N8O3/c1-21(4-2-3-20-16)5-8-10(23)11(24)14(25-8)22-7-19-9-12(15)17-6-18-13(9)22/h6-8,10-11,14,20,23-24H,2-5,16H2,1H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1
• InChIKey: MYNRDUPGBPOWQT-IDTAVKCVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CN(CCCNN)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.341: CN(CCCNN)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: C[N@@](CCCNN)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.341: CN(CCCNN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  ACDLabs 10.04: n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(CCCNN)C)N
• Formula: C14 H24 N8 O3
• Name: 5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE
• PDB chain: 1i79 Chain A Residue 368

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1i79 The structural basis for substrate specificity and inhibition of human S-adenosylmethionine decarboxylase.
• Resolution: 2.01 Å
• Binding residue (original residue number in PDB): F7 L65 S66 E67
• Binding residue (residue number reindexed from 1): F4 L59 S60 E61
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): E67
• Catalytic site (residue number reindexed from 1): E61
• Enzyme Commision number: 4.1.1.50: adenosylmethionine decarboxylase.

Gene Ontology

Molecular Function

• GO:0004014 adenosylmethionine decarboxylase activity

Biological Process

• GO:0008295 spermidine biosynthetic process

External links

• PDB: RCSB:1i79, PDBe:1i79, PDBj:1i79
• PDBsum: 1i79
• PubMed: 11583147
• UniProt: P17707|DCAM_HUMAN S-adenosylmethionine decarboxylase proenzyme (Gene Name=AMD1)