Structure of PDB 7q6q Chain A Binding Site BS01

Receptor Information

>7q6q Chain A (length=285) Species: 9606 (Homo sapiens)

GRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLL
YAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGH
IYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYA
VGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGG
YDGQDQLNSVERYDVATATWTFVAPMKHRRSALGITVHQGRIYVLGGYDG
HTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT

Ligand information

• Ligand ID: 8ZL
• InChI: InChI=1S/C26H35N5O7S/c1-27-21(32)10-11-22(33)31-12-6-9-20(31)24(35)28-18-13-38-26(37)17-8-5-4-7-16(17)14-39-15-19(29-23(18)34)25(36)30(2)3/h4-5,7-8,18-20H,6,9-15H2,1-3H3,(H,27,32)(H,28,35)(H,29,34)/t18-,19-,20+/m1/s1
• InChIKey: DXVZHGSXTJTODF-AQNXPRMDSA-N
• SMILES:
  CACTVS 3.385: CNC(=O)CCC(=O)N1CCC[CH]1C(=O)N[CH]2COC(=O)c3ccccc3CSC[CH](NC2=O)C(=O)N(C)C
  CACTVS 3.385
  OpenEye OEToolkits 2.0.7: CNC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@@H](NC2=O)C(=O)N(C)C
  OpenEye OEToolkits 2.0.7: CNC(=O)CCC(=O)N1CCCC1C(=O)NC2COC(=O)c3ccccc3CSCC(NC2=O)C(=O)N(C)C
• Formula: C26 H35 N5 O7 S
• Name: (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
• ChEMBL: CHEMBL5080665
• PDB chain: 7q6q Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7q6q Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction.
• Resolution: 2.55 Å
• Binding residue (original residue number in PDB): Y334 G364 R415 A556 Y572 F577 S602
• Binding residue (residue number reindexed from 1): Y10 G40 R91 A232 Y248 F253 S278
• Annotation score: 1

External links

• PDB: RCSB:7q6q, PDBe:7q6q, PDBj:7q6q
• PDBsum: 7q6q
• PubMed: 35108001
• UniProt: Q14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)