Structure of PDB 4ew9 Chain B Binding Site BS01

Receptor Information

>4ew9 Chain B (length=195) Species: 521460 (Caldicellulosiruptor bescii DSM 6725)

GTNTGGVLVITDTIIVKSGQTYDGKGIKIIAQGMGDGSQSENQKPIFKLE
KGANLKNVIIGAPGCDGIHCYGDNVVENVVWEDVGEDALTVKSEGVVEVI
GGSAKEAADKVFQLNAPCTFKVKNFTATNIGKLVRQNGNTTFKVVIYLED
VTLNNVKSCVAKSDSPVSELWYHNLNVNNCKTLFEFPSQSQIHQY

Ligand information

• Ligand ID: ADA
• InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1
• InChIKey: AEMOLEFTQBMNLQ-BKBMJHBISA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1(C(C(OC(C1O)O)C(=O)O)O)O
  CACTVS 3.341: O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
  CACTVS 3.341: O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
  ACDLabs 10.04: O=C(O)C1OC(O)C(O)C(O)C1O
  OpenEye OEToolkits 1.5.0: [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O
• Formula: C6 H10 O7
• Name: alpha-D-galactopyranuronic acid;
  alpha-D-galacturonic acid;
  D-galacturonic acid;
  galacturonic acid;
  ALPHA D-GALACTURONIC ACID
• DrugBank: DB03511
• ZINC: ZINC000004228259
• PDB chain: 4ew9 Chain D Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ew9 The structure and mode of action of Caldicellulosiruptor bescii family 3 pectate lyase in biomass deconstruction.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): K108 K130 R133
• Binding residue (residue number reindexed from 1): K110 K132 R135
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 4.2.2.2: pectate lyase.

Gene Ontology

Molecular Function

• GO:0030570 pectate lyase activity

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:4ew9, PDBe:4ew9, PDBj:4ew9
• PDBsum: 4ew9
• PubMed: 23519661
• UniProt: B9MKT4