Structure of PDB 7q6s Chain B Binding Site BS01

Receptor Information

>7q6s Chain B (length=285) Species: 9606 (Homo sapiens)

GRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLL
YAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGH
IYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYA
VGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGG
YDGQDQLNSVERYDVATATWTFVAPMKHRRSALGITVHQGRIYVLGGYDG
HTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT

Ligand information

• Ligand ID: 91M
• InChI: InChI=1S/C29H32N6O7S/c1-16(36)35-12-6-11-24(35)27(38)30-22-13-41-29(40)19-9-4-7-17(18-8-5-10-21-25(18)33-42-32-21)20(19)14-43-15-23(31-26(22)37)28(39)34(2)3/h4-5,7-10,22-24H,6,11-15H2,1-3H3,(H,30,38)(H,31,37)/t22-,23-,24+/m1/s1
• InChIKey: OENFEWXUJYIDRB-SMIHKQSGSA-N
• SMILES:
  CACTVS 3.385: CN(C)C(=O)[C@H]1CSCc2c(cccc2c3cccc4nonc34)C(=O)OC[C@@H](NC(=O)[C@@H]5CCCN5C(C)=O)C(=O)N1
  OpenEye OEToolkits 2.0.7: CC(=O)N1CCCC1C(=O)NC2COC(=O)c3cccc(c3CSCC(NC2=O)C(=O)N(C)C)c4cccc5c4non5
  OpenEye OEToolkits 2.0.7: CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3cccc(c3CSC[C@@H](NC2=O)C(=O)N(C)C)c4cccc5c4non5
  CACTVS 3.385: CN(C)C(=O)[CH]1CSCc2c(cccc2c3cccc4nonc34)C(=O)OC[CH](NC(=O)[CH]5CCCN5C(C)=O)C(=O)N1
• Formula: C29 H32 N6 O7 S
• Name: (5S,8R)-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
• ChEMBL: CHEMBL5082765
• PDB chain: 7q6s Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7q6s Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction.
• Resolution: 2.143 Å
• Binding residue (original residue number in PDB): G386 N387
• Binding residue (residue number reindexed from 1): G62 N63
• Annotation score: 1

External links

• PDB: RCSB:7q6s, PDBe:7q6s, PDBj:7q6s
• PDBsum: 7q6s
• PubMed: 35108001
• UniProt: Q14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)