Structure of PDB 3iwc Chain A Binding Site BS01

Receptor Information

>3iwc Chain A (length=59) Species: 2336 (Thermotoga maritima)

cHLTIHTWPEYGYAAIDLFTCGEDVDPWKAFEHLKKALKAKRVHVVEHER
GRYDEIGIP

Ligand information

• Ligand ID: SMM
• InChI: InChI=1S/C16H26N6O5S/c1-26-16(25)8(17)3-4-28(2)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24,28H,3-5,17H2,1-2H3,(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1
• InChIKey: NAKVRMNIKCRDOL-OPYVMVOTSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: COC(=O)C(CCS(C)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
  OpenEye OEToolkits 1.5.0: COC(=O)[C@H](CC[S@H](C)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
  CACTVS 3.341: COC(=O)[CH](N)CC[SH](C)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  CACTVS 3.341: COC(=O)[C@@H](N)CC[SH](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  ACDLabs 10.04: O=C(OC)C(N)CCS(C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C16 H26 N6 O5 S
• Name: S-ADENOSYLMETHIONINE METHYL ESTER
• PDB chain: 3iwc Chain A Residue 368

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3iwc Complexes of Thermotoga maritimaS-adenosylmethionine decarboxylase provide insights into substrate specificity.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): X63 C83
• Binding residue (residue number reindexed from 1): X1 C21
• Annotation score: 2

Enzymatic activity

• 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:3iwc, PDBe:3iwc, PDBj:3iwc
• PDBsum: 3iwc
• PubMed: 20124698
• UniProt: Q9WZC3|SPEH_THEMA S-adenosylmethionine decarboxylase proenzyme (Gene Name=speH)