Structure of PDB 1i72 Chain B Binding Site BS01

Receptor Information

>1i72 Chain B (length=61) Species: 9606 (Homo sapiens)

AHFFEGTEKLLEVWFSRQQPQGSGDLRTIPRSEWDILLKDVQCSIISVTK
TDKQEAYVLSE

Ligand information

• Ligand ID: MAO
• InChI: InChI=1S/C13H21N7O4/c1-19(2-3-23-15)4-7-9(21)10(22)13(24-7)20-6-18-8-11(14)16-5-17-12(8)20/h5-7,9-10,13,21-22H,2-4,15H2,1H3,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
• InChIKey: PPIPUCUVJJZYEK-QYVSTXNMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CN(CCON)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  OpenEye OEToolkits 1.5.0: C[N@@](CCON)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.341: CN(CCON)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(CCON)C)N
  CACTVS 3.341: CN(CCON)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
• Formula: C13 H21 N7 O4
• Name: 5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO]ADENOSINE
• ChEMBL: CHEMBL461780
• PDB chain: 1i72 Chain A Residue 368

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1i72 The structural basis for substrate specificity and inhibition of human S-adenosylmethionine decarboxylase.
• Resolution: 2.0 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
• Binding affinity: PDBbind-CN: -logKd/Ki=7.26,IC50=55nM
  BindingDB: IC50=55nM

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:1i72, PDBe:1i72, PDBj:1i72
• PDBsum: 1i72
• PubMed: 11583147
• UniProt: P17707|DCAM_HUMAN S-adenosylmethionine decarboxylase proenzyme (Gene Name=AMD1)