Structure of PDB 7qos Chain A Binding Site BS01

Receptor Information

>7qos Chain A (length=352) Species: 224324 (Aquifex aeolicus VF5)

AIVERIVNKLNENQKEKIGVELPSGKRIPEFPVSHLIRFKTWKSLDYVLK
DPEMGFGEGYMNGDIEVEGDLEEVIKRGMTLFHYDLGNDFYRLWLDKSMT
YSCAFFEDPSMSIDEAQSLKRRMIYEKLQLKEGDTLLDIGCGWGSIILES
AELYNVKSVGITLSDNQYEYVKEEIKKRGLQDKVEVYKLHYVDLPKLGRK
FNKVVSVGMFEHVGKENYETFFNTVYRVMEEGGLFLLHTIGKLHPDTQSR
WIRKYIFPGGYLPSISEIVESFRDMDFTLIDFDNWRMHYYWTLKKWKERF
YENLDKIRNMFDDRFIRMWELYLTASAVSFLIGSNYVFQTLLSKGVKDDY
PV

Ligand information

• Ligand ID: E8Q
• InChI: InChI=1S/C37H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-44-46(41,42)32-31-38)45-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m0/s1
• InChIKey: BZYHDQIJHNPDON-DHUJRADRSA-N
• SMILES:
  CACTVS 3.385: CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)CCN)OC(=O)CCCCCCCCCCCCCCC
  OpenEye OEToolkits 2.0.7: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(CCN)O)OC(=O)CCCCCCCCCCCCCCC
  OpenEye OEToolkits 2.0.7: CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(CCN)O)OC(=O)CCCCCCCCCCCCCCC
  CACTVS 3.385: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)CCN)OC(=O)CCCCCCCCCCCCCCC
• Formula: C37 H74 N O7 P
• Name: 2-azanylethyl-[(2~{S})-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid
• PDB chain: 7qos Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7qos Advances in the Structural Biology, Mechanism, and Physiology of Cyclopropane Fatty Acid Modifications of Bacterial Membranes
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): E57 F60 E245 H246 I274 K276 Q282 S283 I286 F291 L296 Y323 Y356 A359 S360 S363 N369
• Binding residue (residue number reindexed from 1): E53 F56 E211 H212 I240 K242 Q248 S249 I252 F257 L262 Y289 Y322 A325 S326 S329 N335
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

Biological Process

• GO:0006629 lipid metabolic process
• GO:0008610 lipid biosynthetic process

External links

• PDB: RCSB:7qos, PDBe:7qos, PDBj:7qos
• PDBsum: 7qos
• UniProt: O67624