Structure of PDB 1gxo Chain A Binding Site BS01

Receptor Information

>1gxo Chain A (length=320) Species: 155077 (Cellvibrio japonicus)

RMLTLDGNPAANWLNNARTKWSASRADVVLSYQQNNGGWPKNLDYNSVGN
GGGGNESGTIANGATITEMVFLAEVYKSGGNTKYRDAVRKAANFLVNSQY
STGALPQFYPLKGGYSDHATFNDNGMAYALTVLDFAANKRAPFDTDVFSD
NDRTRFKTAVTKGTDYILKAQWKQNGVLTVWCAQHGALDYQPKKARAYEL
ESLSGSESVGVLAFLMTQPQTAEIEQAVRAGVAWFNSPRTYLEGYTYDSS
LAATNPIVPRAGSKMWYRFYDLNTNRGFFSDRDGSKFYDITQMSLERRTG
YSWGGNYGTSIINFAQKVGY

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: 1gxo Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1gxo Convergent Evolution Sheds Light on the Anti-Beta-Elimination Mechanism Common to Family 1 and 10 Polysaccharide Lyases
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): R524 Y526 R610
• Binding residue (residue number reindexed from 1): R196 Y198 R282
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): N390 R524
• Catalytic site (residue number reindexed from 1): N62 R196
• Enzyme Commision number: 4.2.2.2: pectate lyase.

External links

• PDB: RCSB:1gxo, PDBe:1gxo, PDBj:1gxo
• PDBsum: 1gxo
• PubMed: 12221284
• UniProt: Q9F7L3