Structure of PDB 3h9a Chain A Binding Site BS02

Receptor Information

>3h9a Chain A (length=225) Species: 1423 (Bacillus subtilis)

MKTKEDMQELYFPTPKLIEWENGVRQYSTVRGDTEVLMSYVPPHTNVEPH
QHKEVQIGMVVSGELMMTVGDVTRKMTALESAYIAPPHVPHGARNDTDQE
VIAIDIKRLKADETYTSPEDYFLDIFKTRDLLPGMEVTFFVEDWVEIMLA
KIPGNGGEMPFHKHRNEQIGICIGGGYDMTVEGCTVEMKFGTAYFCEPRE
DHGAINRSEKESKSINIFFPPRYNR

Ligand information

• Ligand ID: CO
• InChI: InChI=1S/Co/q+2
• InChIKey: XLJKHNWPARRRJB-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Co+2]
  CACTVS 3.341: [Co++]
• Formula: Co
• Name: COBALT (II) ION
• DrugBank: DB14205
• PDB chain: 3h9a Chain A Residue 245

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3h9a Analysis of multiple crystal forms of Bacillus subtilis BacB suggests a role for a metal ion as a nucleant for crystallization
• Resolution: 2.04 Å
• Binding residue (original residue number in PDB): H162 H164 Q168 H202
• Binding residue (residue number reindexed from 1): H162 H164 Q168 H202
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 5.3.3.19: 3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate isomerase.

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0016853 isomerase activity
• GO:0016863 intramolecular oxidoreductase activity, transposing C=C bonds
• GO:0046872 metal ion binding
• GO:0050897 cobalt ion binding

Biological Process

• GO:0017000 antibiotic biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:3h9a, PDBe:3h9a, PDBj:3h9a
• PDBsum: 3h9a
• PubMed: 20445239
• UniProt: P39639|BACB_BACSU H2HPP isomerase (Gene Name=bacB)