Structure of PDB 4n6k Chain A Binding Site BS01

Receptor Information

>4n6k Chain A (length=311) Species: 526222 (Maridesulfovibrio salexigens DSM 2638)

YKLTLKLSHVFSPAEQLSKSMDAVAESIYEKTDGAINIQTFPQAQLPAYK
EGVEQVVRGAKFISVEDPSFIGDYVPDFKALYAPMLYRSFDEYVNLTQSD
LVKKMQAEAEKQGIKILALDYIYGFRNLITQKVIKTPADLKGMKIRTPGS
KSYIDTLTAMGAVATPLPWGETLSAVQQGVVDGLEGSEFTNIGTKVYEGP
TKNVANTRHILGTCGVYISTKVWNDIPAKYQKIIQDEFTNGANHMVNLLK
SQHGGVVKELESYGVKFNEVDGDAFRAALKPLYKEQKGMTPGIYQSIFKE
LDAMRAENLYF

Ligand information

• Ligand ID: X3X
• InChI: InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6-/m0/s1
• InChIKey: LLCSXHMJULHSJN-WDSKDSINSA-N
• SMILES:
  ACDLabs 12.01: O=P(OCC(O)CO)(OCC(O)CO)O
  CACTVS 3.385: OC[CH](O)CO[P](O)(=O)OC[CH](O)CO
  CACTVS 3.385: OC[C@H](O)CO[P](O)(=O)OC[C@@H](O)CO
  OpenEye OEToolkits 1.7.6: C(C(COP(=O)(O)OCC(CO)O)O)O
  OpenEye OEToolkits 1.7.6: C([C@@H](COP(=O)(O)OC[C@H](CO)O)O)O
• Formula: C6 H15 O8 P
• Name: bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate;
  diglycerolphosphate
• PDB chain: 4n6k Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4n6k Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): F39 E43 Y77 E94 D95 F98 Y151 R154 R174 P176 T218
• Binding residue (residue number reindexed from 1): F11 E15 Y49 E66 D67 F70 Y123 R126 R146 P148 T190
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0055085 transmembrane transport

External links

• PDB: RCSB:4n6k, PDBe:4n6k, PDBj:4n6k
• PDBsum: 4n6k
• PubMed: 25540822
• UniProt: C6BWG5