Structure of PDB 4nx1 Chain A Binding Site BS01

Receptor Information

>4nx1 Chain A (length=308) Species: 314267 (Sulfitobacter sp. NAS-14.1)

HHHHHHMETVLRGASMFDEEHAFTKTLRKFEELVDEKYDGDVTFDLRLNG
ELGVESDYVTFLNQGVAIDYTILAPSNMAKFAPSIPLMDMPFLFRDLDHW
NAVLSSDVLAPLEDELLEKADIKIVGYTGGGTRNLLSKQPVVTFDDLKGH
KMRVMGAPIQAQIFQALTAAPSAIAYNEVYNAIQTGVIAGFENEAASIQN
LKFYEVAPNLTLTRHSITVRPIVMSGKTFNSLPADLQAVVLEAGEEAGAY
GRELESREDGVKLQEMVDAGQLTVSEFENRDKMLEMVKPVQDAYAAEIGA
SDLLEAVR

Ligand information

• Ligand ID: X1X
• 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-JWKHNPINSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: [C@@H]1([C@H]([C@H](O[C@@H]([C@H]1O)O)C(=O)O)O)O
  OpenEye OEToolkits 1.7.6: C1(C(C(OC(C1O)O)C(=O)O)O)O
  CACTVS 3.385: O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
  ACDLabs 12.01: O=C(O)C1OC(O)C(O)C(O)C1O
  CACTVS 3.385: O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@@H]1O)C(O)=O
• Formula: C6 H10 O7
• Name: alpha-D-talopyranuronic acid;
  alpha-D-taluronic acid;
  D-taluronic acid;
  taluronic acid;
  alpha-D-taluronate
• ZINC: ZINC000034455266
• PDB chain: 4nx1 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4nx1 Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): E75 A94 N97 R153 R173 M175 Y196 N213 E214 S217 R240
• Binding residue (residue number reindexed from 1): E55 A74 N77 R133 R153 M155 Y176 N193 E194 S197 R220
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): T44
• Catalytic site (residue number reindexed from 1): T24

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space
• GO:0042597 periplasmic space

External links

• PDB: RCSB:4nx1, PDBe:4nx1, PDBj:4nx1
• PDBsum: 4nx1
• PubMed: 25540822
• UniProt: A3T0D1|DCTP_SULSN Solute-binding protein NAS141_03721 (Gene Name=NAS141_03721)