Structure of PDB 2w8h Chain A Binding Site BS01

Receptor Information

>2w8h Chain A (length=322) Species: 562 (Escherichia coli)

IPGQGLNSLRKNVVELPDSDYDLDKLVNVYPMTPGLIDQLRPEPVIARSN
PQLDNLLKSYEYRIGVGDVLMVTVWDHPELTTPAGQYRSASDTGNWVNSD
GTIFYPYIGKVQVAGKTVSQVRQDITSRLTTYIESPQVDVSIAAFRSQKV
YVTGEVANSGKQAITNIPLTVMDAINAAGGLAADADWRNVVLTHNGKDTK
ISLYALMQKGDLTQNHLLYHGDILFIPSNDDLKVFVMGEVGKQSTLKMDR
SGMTLAEALGNAEGISQEMSDATGIFVVRQLKGDRTGKIADIYQLNAQDA
SAMVLGTEFQLCPYDIVYVTTA

Ligand information

• Ligand ID: MTN
• InChI: InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3
• InChIKey: MXZPGYFBZHBAQM-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O]
  OpenEye OEToolkits 1.7.2: CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C
  ACDLabs 12.01: ON1C(C=C(CSS(=O)(=O)C)C1(C)C)(C)C
• Formula: C10 H18 N O3 S2
• Name: S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate;
  MTSL
• DrugBank: DB08217
• ZINC: ZINC000002569540
• PDB chain: 2w8h Chain A Residue 1335

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2w8h Peldor Distance Fingerprinting of the Octameric Outer-Membrane Protein Wza from Escherichia Coli.
• Resolution: 2.76 Å
• Binding residue (original residue number in PDB): L63 P65 C335
• Binding residue (residue number reindexed from 1): L40 P42 C312
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0015159 polysaccharide transmembrane transporter activity

Biological Process

• GO:0015774 polysaccharide transport

External links

• PDB: RCSB:2w8h, PDBe:2w8h, PDBj:2w8h
• PDBsum: 2w8h
• PubMed: 19294709
• UniProt: Q9X4B7