Structure of PDB 1ibw Chain F Binding Site BS02

Receptor Information

>1ibw Chain F (length=228) Species: 1593 (Lactobacillus sp. 30A)

FTGVQGRVIGYDILRSPEVDKAKPLFTETQWDGSELPIYDAKPLQDALVE
YFGTEQDRRHYPAPGSFIVCANKGVTAERPKNDADMKPGQGYGVWSAIAI
SFAKDPTKDSSMFVEDAGVWETPNEDELLEYLEGRRKAMAKSIAECGQDA
HASFESSWIGFAYTMMEPGQIGNAITVAPYVSLPIDSIPGGSILTPDKDM
EIMENLTMPEWLEKMGYKSLSANNALKY

Ligand information

• Ligand ID: PVH
• InChI: InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/p+1/t6-/m0/s1
• InChIKey: BXRMEWOQUXOLDH-LURJTMIESA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: COC(=O)C(Cc1c[nH]c[nH+]1)N
  OpenEye OEToolkits 1.5.0: COC(=O)[C@H](Cc1c[nH]c[nH+]1)N
  CACTVS 3.341: COC(=O)[CH](N)Cc1c[nH]c[nH+]1
  CACTVS 3.341: COC(=O)[C@@H](N)Cc1c[nH]c[nH+]1
  ACDLabs 10.04: O=C(OC)C(N)Cc1cnc[nH+]1
• Formula: C7 H12 N3 O2
• Name: HISTIDINE-METHYL-ESTER
• PDB chain: 1ibw Chain F Residue 482

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ibw Structure and cooperativity of a T-state mutant of histidine decarboxylase from Lactobacillus 30a.
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): F83 A153 F195 V196 E197
• Binding residue (residue number reindexed from 1): F1 A71 F113 V114 E115
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): F195 E197
• Catalytic site (residue number reindexed from 1): F113 E115
• Enzyme Commision number: 4.1.1.22: histidine decarboxylase.

Gene Ontology

Molecular Function

• GO:0004398 histidine decarboxylase activity
• GO:0016831 carboxy-lyase activity

Biological Process

• GO:0006520 amino acid metabolic process
• GO:0006547 L-histidine metabolic process

External links

• PDB: RCSB:1ibw, PDBe:1ibw, PDBj:1ibw
• PDBsum: 1ibw
• PubMed: 11835507
• UniProt: P00862|DCHS_LACS3 Histidine decarboxylase proenzyme (Gene Name=hdcA)