Structure of PDB 7zlr Chain A Binding Site BS01

Receptor Information

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

SMQAARLAKALRELGQTGWYWGSMTVNEAKEKLKEAPEGTFLIRDSSHSD
YLLTISVKTSAGPTNLRIEYQDGKFRLDSIICVKSKLKQFDSVVHLIDYY
VQMCKDKRTGPEAPRNGTVHLYLTKPLYTSAPSLQHLCRLTINKCTGAIW
GLPLPTRLKDYLEEYKFQV

Ligand information

• Ligand ID: JH9
• InChI: InChI=1S/C27H27F2N2O6P/c1-2-3-21-14-20(8-13-24(21)29)17-30-27(33)25(31-26(32)16-19-4-9-22(28)10-5-19)15-18-6-11-23(12-7-18)37-38(34,35)36/h2,4-14,25H,1,3,15-17H2,(H,30,33)(H,31,32)(H2,34,35,36)/t25-/m0/s1
• InChIKey: YZWKPURPDOLTHG-VWLOTQADSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C=CCc1cc(ccc1F)CNC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F
  OpenEye OEToolkits 2.0.7: C=CCc1cc(ccc1F)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)NCc3ccc(F)c(CC=C)c3)cc1
  CACTVS 3.385: O[P](O)(=O)Oc1ccc(C[CH](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)c(CC=C)c3)cc1
• Formula: C27 H27 F2 N2 O6 P
• Name: [4-[(2~{S})-3-[(4-fluoranyl-3-prop-2-enyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
• PDB chain: 7zlr Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7zlr Structure-based design of a phosphotyrosine-masked, cell-penetrant small molecule covalently targeting Cys111 on the E3 ligase SOCS2
• Resolution: 2.01 Å
• Binding residue (original residue number in PDB): V55 K59 R73 S75 S76 T93 N94 L95 R96
• Binding residue (residue number reindexed from 1): V26 K30 R44 S46 S47 T64 N65 L66 R67
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0035556 intracellular signal transduction

External links

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