Structure of PDB 1i8j Chain A Binding Site BS01

Receptor Information

>1i8j Chain A (length=323) Species: 562 (Escherichia coli)

TDLIQRPRRLRKSPALRAMFEETTLSLNDLVLPIFVEEEIDDYKAVEAMP
GVMRIPEKHLAREIERIANAGIRSVMTFGISHHTDETGSDAWREDGLVAR
MSRICKQTVPEMIVMSDTCFCEYTSHGHCGVLCEHGVDNDATLENLGKQA
VVAAAAGADFIAPSAAMDGQVQAIRQALDAAGFKDTAIMSYSTKFASSFY
GPFREAAGSALKGDRKSYQMNPMNRREAIRESLLDEAQGADCLMVKPAGA
YLDIVRELRERTELPIGAYQVSGEYAMIKFAALAGAIDEEKVVLESLGSI
KRAGADLIFSYFALDLAEKKILR

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 1i8j Chain A Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1i8j Mechanistic basis for suicide inactivation of porphobilinogen synthase by 4,7-dioxosebacic acid, an inhibitor that shows dramatic species selectivity.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): C119 C121 C129
• Binding residue (residue number reindexed from 1): C119 C121 C129
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): K194 K246
• Catalytic site (residue number reindexed from 1): K194 K246
• Enzyme Commision number: 4.2.1.24: porphobilinogen synthase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0004655 porphobilinogen synthase activity
• GO:0008270 zinc ion binding
• GO:0016829 lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006782 protoporphyrinogen IX biosynthetic process
• GO:0006783 heme biosynthetic process
• GO:0033014 tetrapyrrole biosynthetic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:1i8j, PDBe:1i8j, PDBj:1i8j
• PDBsum: 1i8j
• PubMed: 11444968
• UniProt: P0ACB2|HEM2_ECOLI Delta-aminolevulinic acid dehydratase (Gene Name=hemB)