Structure of PDB 4pdd Chain B Binding Site BS01

Receptor Information

>4pdd Chain B (length=303) Species: 296591 (Polaromonas sp. JS666)

QTILKIGYTPPKDSHYGVGATTFCDEVEKGTQERYKCQHFPSSALGGERE
MIESVQLGTQDLVNTSTGPLGNFVPETRIVDIPFLFRDYEHARKVMDGAI
GQDLLKKMQAKGLIGLAWTENGFRHMTNSKRPILQASDAAGLKVRTMENK
VHMDGYKTFGLLPTPMAFPELFTALQQGTVDGQENPIPVILSSKFSQVQK
HLSLTGHVYSPAVLILSSRVWDKLSEADKKVFVAAAQKATVAQRKRVNDD
EANGITQLKKDGMQVVEKVDGESFRKAVAPAYAGFAKEFGAERIAAIQAV
KAE

Ligand information

• Ligand ID: EAX
• InChI: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1
• InChIKey: JPIJQSOTBSSVTP-PWNYCUMCSA-N
• SMILES:
  CACTVS 3.385: OC[CH](O)[CH](O)C(O)=O
  OpenEye OEToolkits 1.9.2: C([C@H]([C@H](C(=O)O)O)O)O
  ACDLabs 12.01: O=C(O)C(O)C(O)CO
  CACTVS 3.385: OC[C@@H](O)[C@@H](O)C(O)=O
  OpenEye OEToolkits 1.9.2: C(C(C(C(=O)O)O)O)O
• Formula: C4 H8 O5
• Name: (2R,3R)-2,3,4-trihydroxybutanoic acid;
  erythronic acid
• ZINC: ZINC000000901063
• PDB chain: 4pdd Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4pdd Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): T40 Y47 E79 N152 R155 R176 M178 F199 N216
• Binding residue (residue number reindexed from 1): T9 Y16 E48 N121 R124 R145 M147 F168 N185
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:4pdd, PDBe:4pdd, PDBj:4pdd
• PDBsum: 4pdd
• PubMed: 25540822
• UniProt: Q12HD7