Structure of PDB 7zlm Chain G Binding Site BS01

Receptor Information

>7zlm Chain G (length=155) Species: 9606 (Homo sapiens)

SMQAARLAKALRELGQTGWYWGSMTVNEAKEKLKEAPEGTFLIRDSSHSD
YLLTISVKTSAGPTNLRIEYQDGKFRLDSIICVKSKLKQFDSVVHLIDYY
VQMCKDLYLTKPLYTSAPSLQHLCRLTINKCTGAIWGLPLPTRLKDYLEE
YKFQV

Ligand information

• Ligand ID: JIH
• InChI: InChI=1S/C26H26ClFN3O7P/c27-15-25(33)30-21-3-1-2-19(12-21)16-29-26(34)23(31-24(32)14-18-4-8-20(28)9-5-18)13-17-6-10-22(11-7-17)38-39(35,36)37/h1-12,23H,13-16H2,(H,29,34)(H,30,33)(H,31,32)(H2,35,36,37)/t23-/m0/s1
• InChIKey: WSEFGYSEXKXLRO-QHCPKHFHSA-N
• SMILES:
  CACTVS 3.385: O[P](O)(=O)Oc1ccc(C[CH](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3cccc(NC(=O)CCl)c3)cc1
  OpenEye OEToolkits 2.0.7: c1cc(cc(c1)NC(=O)CCl)CNC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F
  CACTVS 3.385: O[P](O)(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3cccc(NC(=O)CCl)c3)cc1
  OpenEye OEToolkits 2.0.7: c1cc(cc(c1)NC(=O)CCl)CNC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F
• Formula: C26 H26 Cl F N3 O7 P
• Name: [4-[(2~{S})-3-[[3-(2-chloranylethanoylamino)phenyl]methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
• PDB chain: 7zlm Chain G Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7zlm Structure-based design of a phosphotyrosine-masked, cell-penetrant small molecule covalently targeting Cys111 on the E3 ligase SOCS2
• Resolution: 1.79 Å
• Binding residue (original residue number in PDB): V55 R73 S75 S76 T83 P92 T93 N94 L95 R96 I110 C111
• Binding residue (residue number reindexed from 1): V26 R44 S46 S47 T54 P63 T64 N65 L66 R67 I81 C82
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0035556 intracellular signal transduction

External links

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