Structure of PDB 8fo3 Chain K Binding Site BS01

Receptor Information

>8fo3 Chain K (length=210) Species: 9606 (Homo sapiens)

SALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIY
EVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYDNNLFFGG
GTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWK
ADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEG
STVEKTVAPT

Ligand information

• Ligand ID: Y4K
• InChI: InChI=1S/C15H18N4O4S/c1-11(12-5-3-2-4-6-12)10-17-18-14-8-7-13(24(16,22)23)9-15(14)19(20)21/h2-9,11,17-18H,10H2,1H3,(H2,16,22,23)/t11-/m1/s1
• InChIKey: NSSXWTMELVHXJK-LLVKDONJSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(CNNc1ccc(cc1N(=O)=O)S(=O)(=O)N)c2ccccc2
  OpenEye OEToolkits 2.0.7: C[C@H](CNNc1ccc(cc1N(=O)=O)S(=O)(=O)N)c2ccccc2
  CACTVS 3.385: C[CH](CNNc1ccc(cc1[N](=O)=O)[S](N)(=O)=O)c2ccccc2
  CACTVS 3.385: C[C@H](CNNc1ccc(cc1[N](=O)=O)[S](N)(=O)=O)c2ccccc2
  ACDLabs 12.01: O=S(N)(=O)c1cc(c(NNCC(C)c2ccccc2)cc1)N(=O)=O
• Formula: C15 H18 N4 O4 S
• Name: 3-nitro-4-{2-[(2S)-2-phenylpropyl]hydrazinyl}benzene-1-sulfonamide
• PDB chain: 8fo3 Chain K Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8fo3 Crystal Structures of Diaryl Hydrazone and Sulfone Stabilizers in Complex with an Amyloidogenic Light Chain Reveal an Alternate Ligand-Binding Cavity
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): S2 Y38 Q40 P46 F101 G102 G103
• Binding residue (residue number reindexed from 1): S1 Y37 Q39 P45 F98 G99 G100
• Annotation score: 1

External links

• PDB: RCSB:8fo3, PDBe:8fo3, PDBj:8fo3
• PDBsum: 8fo3