Structure of PDB 2uvj Chain A Binding Site BS03

Receptor Information

>2uvj Chain A (length=404) Species: 630 (Yersinia enterocolitica)

EVNLRMSWWGGNGRHQVTLKALEEFHKQHPNINVKAEYTGWDGHLSRLTT
QIAGGTEPDVMQTNWNWLPIFSKDGTGFYNLFSVKEQLDLAQFDPKELQQ
TTVNGKLNGIPISVTARIFYFNDATWAKAGLEYPKTWDELLAAGKVFKEK
LGDQYYPVVLEHQDTLALIRSYMTQKYNIPTIDEANKKFAYSPEQWVEFF
TMYKTMVDNHVMPSTKYYASFGKSNMYEMKPWINGEWAGTYMWNSTITKY
SDNLTKPAKLVLGPYPMLPGAKDAGLFFKPAQMLSIGKSTKHPQESAMLI
NFLLNSKEGVEALGLERGVPLSATAVTQLRASGVIKDEDPSVAGLNMALE
LPHKMTTSPYFDDPQIVSLFGDAIQYIDYGQKTVQETAEYFNKQGDRILK
RAMR

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: 2uvj Chain B Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2uvj Specific Recognition of Saturated and 4,5-Unsaturated Hexuronate Sugars by a Periplasmic Binding Protein Involved in Pectin Catabolism.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): W35 R40 N90 S271 T272 K305 A307 Q308
• Binding residue (residue number reindexed from 1): W9 R14 N64 S245 T246 K279 A281 Q282
• Annotation score: 4

External links

• PDB: RCSB:2uvj, PDBe:2uvj, PDBj:2uvj
• PDBsum: 2uvj
• PubMed: 17451747