Structure of PDB 6wm2 Chain U Binding Site BS02

Receptor Information

>6wm2 Chain U (length=205) Species: 9606 (Homo sapiens)

IHPPVSYNDTAPRILFWAQNFSVAYKDQWEDLTPLTFGVQELNLTGSFWN
DSFARLSLTYERLFGTTVTFKFILANRLYPVSARHWFTMERLEVHSNGSV
AYFNASQVTGPSIYSFHCEYVSSLSKKGSLLVARTQPSPWQMMLQDFQIQ
AFNVMGEQFSYASDCASFFSPGIWMGLLTSLFMLFIFTYGLHMILSLKTM
DRFDD

Ligand information

• Ligand ID: WSS
• InChI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20+,23-21-/t42-/m1/s1
• InChIKey: SNKAWJBJQDLSFF-TWROKUQOSA-O
• SMILES:
  OpenEye OEToolkits 2.0.7: CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
  ACDLabs 12.01: C(OP(=O)(O)OCC[N+](C)(C)C)C(COC(=O)CCCCCCC[C@H]=CCCCCCCCC)OC(CCCCCCC[C@H]=CCCCCCCCC)=O
  OpenEye OEToolkits 2.0.7: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
  CACTVS 3.385: CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
  CACTVS 3.385: CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
• Formula: C44 H85 N O8 P
• Name: tri(methyl)-[2-[[(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[(~{E})-1-oxidanylideneoctadec-9-enoxy]propoxy]-oxidanyl-phosphoryl]oxyethyl]azanium
• ZINC: ZINC000085546476
• PDB chain: 6wm2 Chain U Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6wm2 Structures of a Complete Human V-ATPase Reveal Mechanisms of Its Assembly.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): Y332 S335 W339
• Binding residue (residue number reindexed from 1): Y79 S82 W86
• Annotation score: 1

External links

• PDB: RCSB:6wm2, PDBe:6wm2, PDBj:6wm2
• PDBsum: 6wm2
• PubMed: 33065002
• UniProt: Q15904|VAS1_HUMAN V-type proton ATPase subunit S1 (Gene Name=ATP6AP1)