Structure of PDB 7zlo Chain A Binding Site BS01

Receptor Information

>7zlo Chain A (length=169) Species: 9606 (Homo sapiens)

SMQAARLAKALRELGQTGWYWGSMTVNEAKEKLKEAPEGTFLIRDSSHSD
YLLTISVKTSAGPTNLRIEYQDGKFRLDSIICVKSKLKQFDSVVHLIDYY
VQMCKDKRTGPEAPRNGTVHLYLTKPLYTSAPSLQHLCRLTINKCTGAIW
GLPLPTRLKDYLEEYKFQV

Ligand information

• Ligand ID: JI0
• InChI: InChI=1S/C26H27F2N2O6P/c1-2-20-13-19(7-12-23(20)28)16-29-26(32)24(30-25(31)15-18-3-8-21(27)9-4-18)14-17-5-10-22(11-6-17)36-37(33,34)35/h3-13,24H,2,14-16H2,1H3,(H,29,32)(H,30,31)(H2,33,34,35)/t24-/m0/s1
• InChIKey: CMSIRRVKRDBENU-DEOSSOPVSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCc1cc(ccc1F)CNC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F
  CACTVS 3.385: CCc1cc(CNC(=O)[CH](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3ccc(F)cc3)ccc1F
  CACTVS 3.385: CCc1cc(CNC(=O)[C@H](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3ccc(F)cc3)ccc1F
  OpenEye OEToolkits 2.0.7: CCc1cc(ccc1F)CNC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F
• Formula: C26 H27 F2 N2 O6 P
• Name: [4-[(2~{S})-3-[(3-ethyl-4-fluoranyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
• PDB chain: 7zlo Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7zlo Structure-based design of a phosphotyrosine-masked, cell-penetrant small molecule covalently targeting Cys111 on the E3 ligase SOCS2
• Resolution: 2.22 Å
• Binding residue (original residue number in PDB): V55 K59 R73 S75 S76 P92 T93 N94 L95 R96
• Binding residue (residue number reindexed from 1): V26 K30 R44 S46 S47 P63 T64 N65 L66 R67
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0035556 intracellular signal transduction

External links

• PDB: RCSB:7zlo, PDBe:7zlo, PDBj:7zlo
• PDBsum: 7zlo
• PubMed: 37816714
• UniProt: O14508|SOCS2_HUMAN Suppressor of cytokine signaling 2 (Gene Name=SOCS2)