Structure of PDB 2j5s Chain B Binding Site BS01

Receptor Information

>2j5s Chain B (length=248) Species: 103690 (Nostoc sp. PCC 7120 = FACHB-418)

QPEYFTKYENLHFHRDENGILEVRMHTNGSSLVFTGKTHREFPDAFYDIS
RDRDNRVVILTGSGDAWMAEIDFPSLGDVTNPREWDKTYWEGKKVLQNLL
DIEVPVISAVNGAALLHSEYILTTDIILASENTVFQDMPHLNAGIVPGDG
VHILWPLALGLYRGRYFLFTQEKLTAQQAYELNVVHEVLPQSKLMERAWE
IARTLAKQPTLNLRYTRVALTQRLKRLVNEGIGYGLALEGITATDLRN

Ligand information

• Ligand ID: KTA
• InChI: InChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1
• InChIKey: RYTWPAUCABOYJP-LURJTMIESA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1C[C@@H](CC(=O)C1)CC(=O)O
  OpenEye OEToolkits 1.5.0: C1CC(CC(=O)C1)CC(=O)O
  CACTVS 3.341: OC(=O)C[CH]1CCCC(=O)C1
  ACDLabs 10.04: O=C(O)CC1CC(=O)CCC1
  CACTVS 3.341: OC(=O)C[C@H]1CCCC(=O)C1
• Formula: C8 H12 O3
• Name: (S)-CYCLOHEXANONE-2-ACETATE
• ZINC: ZINC000004181834
• PDB chain: 2j5s Chain B Residue 1253

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2j5s Structural Characterisation of a Beta Diketone Hydrolase from the Cyanobacterium Anabaena Sp. Pcc 7120 in Native and Product Bound Forms, a Coenzyme A-Independent Member of the Crotonase Suprafamily
• Resolution: 1.57 Å
• Binding residue (original residue number in PDB): F77 L80 H121 I149
• Binding residue (residue number reindexed from 1): F73 L76 H117 I145
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): I75 L80 T92 K97 L120 H121 E123 P143 H144 G152 G237
• Catalytic site (residue number reindexed from 1): I71 L76 T88 K93 L116 H117 E119 P139 H140 G148 G233
• Enzyme Commision number: 3.7.1.7: beta-diketone hydrolase.

External links

• PDB: RCSB:2j5s, PDBe:2j5s, PDBj:2j5s
• PDBsum: 2j5s
• PubMed: 17198383
• UniProt: Q8YNV6